[CP2K-user] Performance of CP2K for MPT vs IntelMPI
Christmas Mwk
cst... at gmail.com
Fri Aug 2 20:41:07 UTC 2019
Hi all,
Recently I was trying to run H2O-64 benchmark on CIRRUS. I compiled CP2K
6.1 versions "popt" and "psmp" with GCC 8.2, FFTW3, Libint, libxsmm and MKL
2019.3. For MPI I used MPT 2.18 and IntelMPI 18.0.5.274 (both available as
modules on CIRRUS so no problems with infiniband) for comparison. In my
surprise, while on single node IntelMPI had better performance (59.5s)
compared to what is shown in cirrus-h2o-64
<https://www.cp2k.org/performance:cirrus-h2o-64>, when I tried to run it
across more than 1 node, eg 4 nodes(144 cores), the runtime wasn't scaling.
However in the case of MPT the results were similar to what is published on
the web. Observing the output timings, I saw that a significant portion of
the time is spent on mp_wait_any and mp_waitall_1 (around 21s out of 60s)
in the case of IntelMPI across 4 nodes, while for MPT only around 6s is
spent in these routines with overall runtime around 28s.
Initially I suspected that using IntelMPI might require some manual process
pinning so I tried various options such as setting I_MPI_PIN_DOMAIN to
compact, core etc. While there was some improvement in performance, these
overheads in MPI routines were still the same. I also considered IntelMPI
2017 but same performance obtained. Additionally, similar results are
obtained for both "popt" and "psmp" with OMP threads set to 1. I assume
that if there was a load imbalance issue then performance for both MPT and
IntelMPI would have been comparable but still not sure.
Is there anything that I am missing here or is this performance behaviour
expected in the case of IntelMPI? If performance should be similar or
comparable, could you please suggest how I can launch the executable using
mpirun and IntelMPI?
Thank you in advance. Any help would be much appreciated. I attach the arch
files (popt files are similar) and run time results for the runs on 4 nodes
for IntelMPI(compact and core), MPT and also the single node result for
IntelMPI. Below, examples of how the executable is launched are also
provided.
Best,
Chris
Mpt
export OMP_NUM_THREADS=1
/lustre/sw/cp2k/4.1.17462/cp2k/cp2k/exe/mpt/placement 1
mpiexec_mpt -n 144 -ppn 36 dplace -p place.txt
/lustre/home/d167/s1887443/scc/cp2k/exe/broadwell-o2-libs-mpt/cp2k.psmp
H2O-64.inp
Compact
export OMP_NUM_THREADS=1
mpirun -n 144 -ppn 36 -env I_MPI_PIN_DOMAIN omp -env I_MPI_PIN_ORDER
compact -print-rank-map
/lustre/home/d167/s1887443/scc/cp2k/exe/broadwell-o2-libs/cp2k.psmp -i
H2O-64.inp -o out.txt
Core
export OMP_NUM_THREADS=1
export I_MPI_PIN_DOMAIN=core
mpirun -n 144 -ppn 36 -genv I_MPI_PIN_DOMAIN=core -genv OMP_NUM_THREADS=1
-print-rank-map
/lustre/home/d167/s1887443/scc/cp2k/exe/broadwell-o2-libs/cp2k.psmp -i
H2O-64.inp -o out.txt
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190802/f431d42f/attachment.htm>
-------------- next part --------------
DBCSR| Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2019-07-22 09:46:18.337
***** ** *** *** ** PROGRAM STARTED ON r1i2n10
** **** ****** PROGRAM STARTED BY s1887443
***** ** ** ** ** PROGRAM PROCESS ID 42131
**** ** ******* ** PROGRAM STARTED IN /lustre/home/d167/s1887443/scc/cp2k/e
xperiments/test-impi/compact
CP2K| version string: CP2K version 6.1
CP2K| source code revision number: svn:18464
CP2K| cp2kflags: omp libint fftw3 parallel mpi3 scalapack xsmm libderiv_max_am1
CP2K| =6 libint_max_am=7 max_contr=4 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Jul 11 00:12:01 BST 2019
CP2K| Program compiled on r1i2n12
CP2K| Program compiled for broadwell-o2-libs
CP2K| Data directory path /lustre/home/d167/s1887443/scc/cp2k/data
CP2K| Input file name H2O-64.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name GTH_BASIS_SETS
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-64
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type MD
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 144
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2695 v4 @ 2.10GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 263773884 263773884 263773892 263773890
MEMORY| MemFree 258409264 254275972 258409264 256401107
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 663004 663004 2303740 1633267
MEMORY| Slab 1013164 1013164 4460616 2008651
MEMORY| SReclaimable 548624 428616 548624 492110
MEMORY| MemLikelyFree 259620892 256007932 259620892 258526484
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2018) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 192
- Shell sets: 384
- Shells: 1152
- Primitive Cartesian functions: 1344
- Cartesian basis functions: 2688
- Spherical basis functions: 2560
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVE
MD| Number of Time Steps 10
MD| Time Step [fs] 0.50
MD| Temperature [K] 300.00
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 H2O-64-pos-1.xyz
MD| Velocities 1 H2O-64-vel-1.xyz
MD| Energies 1 H2O-64-1.ener
MD| Dump 20 H2O-64-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.174175353E+09 0.187507692E+09 0.199545123E+09
ROT| X -0.734964520 0.242599134 0.633224142
ROT| Y -0.044883650 0.914361712 -0.402402930
ROT| Z -0.676618513 -0.324173287 -0.661134682
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 192
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 573
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
************************** Velocities initialization **************************
Initial Temperature 300.00 K
COM velocity: -0.000000000000 -0.000000000000 -0.000000000000
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.5 0.01332027 -1059.3825079557 -1.06E+03
2 OT DIIS 0.15E+00 0.4 0.00868183 -1073.0837973670 -1.37E+01
3 OT DIIS 0.15E+00 0.4 0.00608177 -1082.3329449393 -9.25E+00
4 OT DIIS 0.15E+00 0.4 0.00420419 -1088.9991944739 -6.67E+00
5 OT DIIS 0.15E+00 0.4 0.00319228 -1092.5975694249 -3.60E+00
6 OT DIIS 0.15E+00 0.4 0.00242089 -1095.2728736089 -2.68E+00
7 OT DIIS 0.15E+00 0.4 0.00180823 -1097.1827110188 -1.91E+00
8 OT DIIS 0.15E+00 0.4 0.00136563 -1098.4047633189 -1.22E+00
9 OT DIIS 0.15E+00 0.4 0.00107154 -1099.0957253931 -6.91E-01
10 OT DIIS 0.15E+00 0.4 0.00085958 -1099.5568478897 -4.61E-01
11 OT DIIS 0.15E+00 0.5 0.00070902 -1099.8674344588 -3.11E-01
12 OT DIIS 0.15E+00 0.4 0.00059349 -1100.0778291172 -2.10E-01
13 OT DIIS 0.15E+00 0.4 0.00050949 -1100.2324062136 -1.55E-01
14 OT DIIS 0.15E+00 0.4 0.00044833 -1100.3361495732 -1.04E-01
15 OT DIIS 0.15E+00 0.4 0.00039690 -1100.4341573205 -9.80E-02
16 OT DIIS 0.15E+00 0.4 0.00035862 -1100.5038829257 -6.97E-02
17 OT DIIS 0.15E+00 0.4 0.00034534 -1100.5572959989 -5.34E-02
18 OT DIIS 0.15E+00 0.4 0.00034139 -1100.5793052943 -2.20E-02
19 OT DIIS 0.15E+00 0.4 0.00033463 -1100.5947747725 -1.55E-02
20 OT SD 0.15E+00 0.4 0.00033658 -1100.6056260666 -1.09E-02
21 OT DIIS 0.15E+00 0.4 0.00033500 -1100.6167319763 -1.11E-02
22 OT DIIS 0.15E+00 0.4 0.00032752 -1100.6181772877 -1.45E-03
23 OT DIIS 0.15E+00 0.4 0.00032184 -1100.6243788064 -6.20E-03
24 OT DIIS 0.15E+00 0.4 0.00030944 -1100.6371111614 -1.27E-02
25 OT SD 0.15E+00 0.4 0.00030022 -1100.6455945048 -8.48E-03
26 OT DIIS 0.15E+00 0.4 0.00029911 -1100.6544335251 -8.84E-03
27 OT DIIS 0.15E+00 0.4 0.00028894 -1100.6591662825 -4.73E-03
28 OT SD 0.15E+00 0.4 0.00028473 -1100.6665469324 -7.38E-03
29 OT SD 0.15E+00 0.4 0.00028442 -1100.6745080801 -7.96E-03
30 OT SD 0.15E+00 0.4 0.00028480 -1100.6824637367 -7.96E-03
31 OT SD 0.15E+00 0.4 0.00028544 -1100.6904451527 -7.98E-03
32 OT DIIS 0.15E+00 0.4 0.00028617 -1100.6984643086 -8.02E-03
33 OT SD 0.15E+00 0.4 0.00033212 -1100.7435639636 -4.51E-02
34 OT SD 0.15E+00 0.4 0.00031463 -1100.7540641968 -1.05E-02
35 OT SD 0.15E+00 0.4 0.00030588 -1100.7636402127 -9.58E-03
36 OT SD 0.15E+00 0.4 0.00030057 -1100.7727489684 -9.11E-03
37 OT SD 0.15E+00 0.4 0.00029679 -1100.7815697670 -8.82E-03
38 OT SD 0.15E+00 0.4 0.00029367 -1100.7901809978 -8.61E-03
39 OT DIIS 0.15E+00 0.5 0.00029082 -1100.7986166934 -8.44E-03
40 OT SD 0.15E+00 0.4 0.00016832 -1100.9875398764 -1.89E-01
41 OT DIIS 0.15E+00 0.4 0.00014749 -1100.9901042387 -2.56E-03
42 OT DIIS 0.15E+00 0.4 0.00023359 -1100.9860270231 4.08E-03
43 OT DIIS 0.15E+00 0.4 0.00017591 -1100.9988969368 -1.29E-02
44 OT DIIS 0.15E+00 0.5 0.00022226 -1101.0010831348 -2.19E-03
45 OT DIIS 0.15E+00 0.4 0.00015342 -1101.0160500110 -1.50E-02
46 OT DIIS 0.15E+00 0.5 0.00005874 -1101.0255699556 -9.52E-03
47 OT DIIS 0.15E+00 0.4 0.00007360 -1101.0255460656 2.39E-05
48 OT DIIS 0.15E+00 0.4 0.00005773 -1101.0267774771 -1.23E-03
49 OT DIIS 0.15E+00 0.4 0.00005383 -1101.0275719807 -7.95E-04
50 OT DIIS 0.15E+00 0.4 0.00004287 -1101.0287889098 -1.22E-03
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: -512.0000015474 -0.0000015474
Core density on regular grids: 512.0000000045 0.0000000045
Total charge density on r-space grids: -0.0000015429
Total charge density g-space grids: -0.0000015429
Overlap energy of the core charge distribution: 0.00000562599749
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 825.29378519475222
Hartree energy: 1145.26167274408090
Exchange-correlation energy: -266.27925753606974
Total energy: -1101.02878890978877
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.031006970811177
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.110103100697E+04
INITIAL KINETIC ENERGY[hartree] = 0.272187778755E+00
INITIAL TEMPERATURE[K] = 300.000
INITIAL VOLUME[bohr^3] = 0.129095421321E+05
INITIAL CELL LNTHS[bohr] = 0.2345868E+02 0.2345868E+02 0.2345868E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00024949 -1101.0278031974 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00016075 -1101.0327091508 -4.91E-03
3 OT DIIS 0.15E+00 0.4 0.00009050 -1101.0362863174 -3.58E-03
4 OT DIIS 0.15E+00 0.4 0.00006199 -1101.0377277257 -1.44E-03
5 OT DIIS 0.15E+00 0.4 0.00003797 -1101.0386877894 -9.60E-04
6 OT DIIS 0.15E+00 0.4 0.00002205 -1101.0391017619 -4.14E-04
7 OT DIIS 0.15E+00 0.4 0.00001260 -1101.0392355450 -1.34E-04
8 OT DIIS 0.15E+00 0.4 0.00000723 -1101.0392767826 -4.12E-05
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -512.0000014905 -0.0000014905
Core density on regular grids: 511.9999999975 -0.0000000025
Total charge density on r-space grids: -0.0000014931
Total charge density g-space grids: -0.0000014931
Overlap energy of the core charge distribution: 0.00000554074590
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 824.99709670365735
Hartree energy: 1145.47089243721962
Exchange-correlation energy: -266.20227652568485
Total energy: -1101.03927678261152
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.039289563981356
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 1
TIME [fs] = 0.500000
CONSERVED QUANTITY [hartree] = -0.110076554067E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 31.04 31.04
ENERGY DRIFT PER ATOM [K] = -0.110545474514E+02 0.000000000000E+00
POTENTIAL ENERGY[hartree] = -0.110103928956E+04 -0.110103928956E+04
KINETIC ENERGY [hartree] = 0.273748891513E+00 0.273748891513E+00
TEMPERATURE [K] = 301.721 301.721
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00018187 -1101.0453213821 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00012503 -1101.0480054191 -2.68E-03
3 OT DIIS 0.15E+00 0.4 0.00007517 -1101.0503828145 -2.38E-03
4 OT DIIS 0.15E+00 0.4 0.00005150 -1101.0514777106 -1.09E-03
5 OT DIIS 0.15E+00 0.4 0.00002882 -1101.0522243706 -7.47E-04
6 OT DIIS 0.15E+00 0.4 0.00001712 -1101.0524515284 -2.27E-04
7 OT DIIS 0.15E+00 0.4 0.00000972 -1101.0525297372 -7.82E-05
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -512.0000014194 -0.0000014194
Core density on regular grids: 511.9999999954 -0.0000000046
Total charge density on r-space grids: -0.0000014240
Total charge density g-space grids: -0.0000014240
Overlap energy of the core charge distribution: 0.00000508717620
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 823.99099498801593
Hartree energy: 1146.19319011613811
Exchange-correlation energy: -265.93172499001923
Total energy: -1101.05252973723850
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.052553905909690
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 2
TIME [fs] = 1.000000
CONSERVED QUANTITY [hartree] = -0.110076574941E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 3.53 17.28
ENERGY DRIFT PER ATOM [K] = -0.113978547131E+02 -0.569892735653E+01
POTENTIAL ENERGY[hartree] = -0.110105255391E+04 -0.110104592173E+04
KINETIC ENERGY [hartree] = 0.286804492826E+00 0.280276692170E+00
TEMPERATURE [K] = 316.110 308.915
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.5 0.00016599 -1101.0673401808 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00011755 -1101.0696106474 -2.27E-03
3 OT DIIS 0.15E+00 0.4 0.00007010 -1101.0718403937 -2.23E-03
4 OT DIIS 0.15E+00 0.4 0.00004686 -1101.0728159792 -9.76E-04
5 OT DIIS 0.15E+00 0.4 0.00002506 -1101.0734352745 -6.19E-04
6 OT DIIS 0.15E+00 0.4 0.00001526 -1101.0735929641 -1.58E-04
7 OT DIIS 0.15E+00 0.4 0.00000857 -1101.0736544803 -6.15E-05
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -512.0000013333 -0.0000013333
Core density on regular grids: 511.9999999979 -0.0000000021
Total charge density on r-space grids: -0.0000013354
Total charge density g-space grids: -0.0000013354
Overlap energy of the core charge distribution: 0.00000421676059
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 822.43891721577552
Hartree energy: 1147.30180931055747
Exchange-correlation energy: -265.50939028486334
Total energy: -1101.07365448031919
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.073673404310512
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 3
TIME [fs] = 1.500000
CONSERVED QUANTITY [hartree] = -0.110076623801E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 3.59 12.72
ENERGY DRIFT PER ATOM [K] = -0.122014233047E+02 -0.786642600593E+01
POTENTIAL ENERGY[hartree] = -0.110107367340E+04 -0.110105517229E+04
KINETIC ENERGY [hartree] = 0.307435398585E+00 0.289329594308E+00
TEMPERATURE [K] = 338.849 318.893
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00016900 -1101.0882815791 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00012004 -1101.0906392119 -2.36E-03
3 OT DIIS 0.15E+00 0.4 0.00006991 -1101.0929761670 -2.34E-03
4 OT DIIS 0.15E+00 0.4 0.00004370 -1101.0939498196 -9.74E-04
5 OT DIIS 0.15E+00 0.4 0.00002172 -1101.0944515377 -5.02E-04
6 OT DIIS 0.15E+00 0.4 0.00001364 -1101.0945537971 -1.02E-04
7 OT DIIS 0.15E+00 0.4 0.00000750 -1101.0946004838 -4.67E-05
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -512.0000012177 -0.0000012177
Core density on regular grids: 512.0000000002 0.0000000002
Total charge density on r-space grids: -0.0000012176
Total charge density g-space grids: -0.0000012176
Overlap energy of the core charge distribution: 0.00000308048338
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 820.48664268914740
Hartree energy: 1148.70443612236249
Exchange-correlation energy: -264.98068743720273
Total energy: -1101.09460048375877
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.094614859844569
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 4
TIME [fs] = 2.000000
CONSERVED QUANTITY [hartree] = -0.110076681835E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 3.59 10.44
ENERGY DRIFT PER ATOM [K] = -0.131558940034E+02 -0.918879300529E+01
POTENTIAL ENERGY[hartree] = -0.110109461486E+04 -0.110106503293E+04
KINETIC ENERGY [hartree] = 0.327796508688E+00 0.298946322903E+00
TEMPERATURE [K] = 361.291 329.493
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00006426 -1101.1044110236 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00005315 -1101.1047787984 -3.68E-04
3 OT DIIS 0.15E+00 0.4 0.00003232 -1101.1054483798 -6.70E-04
4 OT DIIS 0.15E+00 0.4 0.00002194 -1101.1057147872 -2.66E-04
5 OT DIIS 0.15E+00 0.4 0.00001212 -1101.1058730945 -1.58E-04
6 OT DIIS 0.15E+00 0.4 0.00000783 -1101.1059135973 -4.05E-05
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -512.0000010688 -0.0000010688
Core density on regular grids: 511.9999999989 -0.0000000011
Total charge density on r-space grids: -0.0000010699
Total charge density g-space grids: -0.0000010699
Overlap energy of the core charge distribution: 0.00000200945111
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 818.39013739171412
Hartree energy: 1150.21806252093211
Exchange-correlation energy: -264.40912058080920
Total energy: -1101.10591359726141
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.105932128847826
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 5
TIME [fs] = 2.500000
CONSERVED QUANTITY [hartree] = -0.110076715532E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 3.17 8.98
ENERGY DRIFT PER ATOM [K] = -0.137100849168E+02 -0.100930513876E+02
POTENTIAL ENERGY[hartree] = -0.110110593213E+04 -0.110107321277E+04
KINETIC ENERGY [hartree] = 0.338776813796E+00 0.306912421082E+00
TEMPERATURE [K] = 373.393 338.273
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00004706 -1101.1011339815 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00003814 -1101.1013293809 -1.95E-04
3 OT DIIS 0.15E+00 0.4 0.00002079 -1101.1016568934 -3.28E-04
4 OT DIIS 0.15E+00 0.4 0.00001223 -1101.1017643462 -1.07E-04
5 OT DIIS 0.15E+00 0.4 0.00000730 -1101.1018023382 -3.80E-05
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -512.0000009008 -0.0000009008
Core density on regular grids: 511.9999999941 -0.0000000059
Total charge density on r-space grids: -0.0000009067
Total charge density g-space grids: -0.0000009067
Overlap energy of the core charge distribution: 0.00000123724779
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 816.35636953443145
Hartree energy: 1151.70037309180316
Exchange-correlation energy: -263.85355126310202
Total energy: -1101.10180233816891
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.101815178019933
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 6
TIME [fs] = 3.000000
CONSERVED QUANTITY [hartree] = -0.110076702437E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 2.72 7.94
ENERGY DRIFT PER ATOM [K] = -0.134947240975E+02 -0.106599968392E+02
POTENTIAL ENERGY[hartree] = -0.110110181518E+04 -0.110107797984E+04
KINETIC ENERGY [hartree] = 0.334790808494E+00 0.311558818984E+00
TEMPERATURE [K] = 369.000 343.394
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00004011 -1101.0829342809 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00003295 -1101.0830775657 -1.43E-04
3 OT DIIS 0.15E+00 0.4 0.00001490 -1101.0833518754 -2.74E-04
4 OT DIIS 0.15E+00 0.4 0.00000897 -1101.0834071080 -5.52E-05
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -512.0000007415 -0.0000007415
Core density on regular grids: 511.9999999906 -0.0000000094
Total charge density on r-space grids: -0.0000007508
Total charge density g-space grids: -0.0000007508
Overlap energy of the core charge distribution: 0.00000077877949
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 814.58618751198571
Hartree energy: 1153.00177219568559
Exchange-correlation energy: -263.36637265588979
Total energy: -1101.08340710798848
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.083423184811181
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 7
TIME [fs] = 3.500000
CONSERVED QUANTITY [hartree] = -0.110076647588E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 2.42 7.15
ENERGY DRIFT PER ATOM [K] = -0.125926394684E+02 -0.109360886434E+02
POTENTIAL ENERGY[hartree] = -0.110108342318E+04 -0.110107875746E+04
KINETIC ENERGY [hartree] = 0.316947308490E+00 0.312328603199E+00
TEMPERATURE [K] = 349.333 344.242
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00003934 -1101.0575993375 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00003220 -1101.0577372339 -1.38E-04
3 OT DIIS 0.15E+00 0.4 0.00001302 -1101.0580145434 -2.77E-04
4 OT DIIS 0.15E+00 0.4 0.00000937 -1101.0580508352 -3.63E-05
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -512.0000006088 -0.0000006088
Core density on regular grids: 511.9999999927 -0.0000000073
Total charge density on r-space grids: -0.0000006162
Total charge density g-space grids: -0.0000006162
Overlap energy of the core charge distribution: 0.00000054143077
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 813.21035139300216
Hartree energy: 1154.02258427295192
Exchange-correlation energy: -262.98599210403222
Total energy: -1101.05805083519681
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.058072647105746
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 8
TIME [fs] = 4.000000
CONSERVED QUANTITY [hartree] = -0.110076580471E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 2.40 6.56
ENERGY DRIFT PER ATOM [K] = -0.114888010206E+02 -0.110051776906E+02
POTENTIAL ENERGY[hartree] = -0.110105807265E+04 -0.110107617186E+04
KINETIC ENERGY [hartree] = 0.292267936071E+00 0.309821019808E+00
TEMPERATURE [K] = 322.132 341.479
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00004063 -1101.0348904328 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00003307 -1101.0350368939 -1.46E-04
3 OT DIIS 0.15E+00 0.4 0.00001525 -1101.0353096358 -2.73E-04
4 OT DIIS 0.15E+00 0.4 0.00001093 -1101.0353590214 -4.94E-05
5 OT DIIS 0.15E+00 0.4 0.00000786 -1101.0353880728 -2.91E-05
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -512.0000004818 -0.0000004818
Core density on regular grids: 511.9999999968 -0.0000000032
Total charge density on r-space grids: -0.0000004851
Total charge density g-space grids: -0.0000004851
Overlap energy of the core charge distribution: 0.00000043858940
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 812.31303126914827
Hartree energy: 1154.69416749629795
Exchange-correlation energy: -262.73759233824910
Total energy: -1101.03538807276300
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.035410333150594
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 9
TIME [fs] = 4.500000
CONSERVED QUANTITY [hartree] = -0.110076529419E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 2.79 6.14
ENERGY DRIFT PER ATOM [K] = -0.106491649981E+02 -0.109656207247E+02
POTENTIAL ENERGY[hartree] = -0.110103541033E+04 -0.110107164280E+04
KINETIC ENERGY [hartree] = 0.270116144786E+00 0.305409367028E+00
TEMPERATURE [K] = 297.717 336.616
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00004272 -1101.0227185823 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00003547 -1101.0228816341 -1.63E-04
3 OT DIIS 0.15E+00 0.4 0.00001954 -1101.0231905787 -3.09E-04
4 OT DIIS 0.15E+00 0.4 0.00001351 -1101.0232865832 -9.60E-05
5 OT DIIS 0.15E+00 0.4 0.00000909 -1101.0233423692 -5.58E-05
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -512.0000003316 -0.0000003316
Core density on regular grids: 511.9999999981 -0.0000000019
Total charge density on r-space grids: -0.0000003335
Total charge density g-space grids: -0.0000003335
Overlap energy of the core charge distribution: 0.00000042270337
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 811.91272338366412
Hartree energy: 1154.99784951711808
Exchange-correlation energy: -262.62892075412219
Total energy: -1101.02334236918591
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.023374986886211
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 10
TIME [fs] = 5.000000
CONSERVED QUANTITY [hartree] = -0.110076505584E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 2.73 5.80
ENERGY DRIFT PER ATOM [K] = -0.102571580842E+02 -0.108947744607E+02
POTENTIAL ENERGY[hartree] = -0.110102337499E+04 -0.110106681602E+04
KINETIC ENERGY [hartree] = 0.258319149916E+00 0.300700345317E+00
TEMPERATURE [K] = 284.714 331.426
*******************************************************************************
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 32 x 32 207618048 0.0% 100.0% 0.0%
flops 22 x 32 x 32 253755392 0.0% 100.0% 0.0%
flops 32 x 32 x 32 26877100032 0.0% 100.0% 0.0%
flops 209 x 32 x 209 42582335488 100.0% 0.0% 0.0%
flops 209 x 32 x 213 43397308416 100.0% 0.0% 0.0%
flops 213 x 32 x 209 43397308416 100.0% 0.0% 0.0%
flops 9 x 9 x 32 44168260608 0.0% 100.0% 0.0%
flops 213 x 32 x 213 44227878912 100.0% 0.0% 0.0%
flops 209 x 32 x 218 44416024576 100.0% 0.0% 0.0%
flops 218 x 32 x 209 44416024576 100.0% 0.0% 0.0%
flops 213 x 32 x 218 45266092032 100.0% 0.0% 0.0%
flops 218 x 32 x 213 45266092032 100.0% 0.0% 0.0%
flops 32 x 32 x 209 46131576832 0.0% 100.0% 0.0%
flops 218 x 32 x 218 46328676352 100.0% 0.0% 0.0%
flops 32 x 32 x 213 47014477824 0.0% 100.0% 0.0%
flops 32 x 32 x 218 48118104064 0.0% 100.0% 0.0%
flops 22 x 9 x 32 53835724800 0.0% 100.0% 0.0%
flops 9 x 22 x 32 53885500416 0.0% 100.0% 0.0%
flops 209 x 32 x 32 56760467456 0.0% 100.0% 0.0%
flops 213 x 32 x 32 57846792192 0.0% 100.0% 0.0%
flops 218 x 32 x 32 59204698112 0.0% 100.0% 0.0%
flops 22 x 22 x 32 67007283200 0.0% 100.0% 0.0%
flops 9 x 32 x 9 185405884416 0.0% 100.0% 0.0%
flops 22 x 32 x 9 227871249408 0.0% 100.0% 0.0%
flops 9 x 32 x 22 227871249408 0.0% 100.0% 0.0%
flops 22 x 32 x 22 279130931200 0.0% 100.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 21.2% 78.8% 0.0%
flops max/rank 20.325101E+09 20.9% 79.1% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 101210040 0.1% 99.9% 0.0%
number of processed stacks 3134624 4.4% 95.6% 0.0%
average stack size 1.0 33.7 0.0
marketing flops 2.107629E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 116.682752E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 7242048
MPI messages size (bytes):
total size 355.819487E+09
min size 0.000000E+00
max size 380.192000E+03
average size 49.132441E+03
MPI breakdown and total messages size (bytes):
size <= 128 2986104 0
128 < size <= 8192 1493448 12234326016
8192 < size <= 32768 0 0
32768 < size <= 131072 2138400 116785152000
131072 < size <= 4194304 624096 226802306368
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 112
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 158
MP_Bcast 3660 62803.
MP_Allreduce 22112 153.
MP_Sync 1482
MP_Alltoall 10760 158603201.
MP_ISendRecv 68068 3780.
MP_Wait 335638
MP_comm_split 50
MP_ISend 132796 27045.
MP_IRecv 132796 26624.
MP_Memory 91936
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 6.1, the CP2K developers group (2018).
CP2K is freely available from https://www.cp2k.org/ .
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
http://dx.doi.org/10.1002/9781118670712.ch8
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
http://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
http://dx.doi.org/10.1002/wcms.1159
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
http://dx.doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
http://dx.doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
http://dx.doi.org/10.1109/JPROC.2004.840301
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
http://dx.doi.org/10.1063/1.1543154
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
http://dx.doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
http://dx.doi.org/10.1080/002689797170220
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
http://dx.doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.322 0.518 59.991 60.017
qs_mol_dyn_low 1 2.0 0.065 0.128 58.180 58.214
qs_forces 11 3.9 0.005 0.008 57.918 58.019
qs_energies 11 4.9 0.140 0.280 54.911 55.019
scf_env_do_scf 11 5.9 0.008 0.029 47.693 47.696
scf_env_do_scf_inner_loop 108 6.5 0.026 0.083 43.813 43.826
velocity_verlet 10 3.0 0.004 0.007 30.778 30.796
dbcsr_multiply_generic 2286 12.5 0.133 0.149 20.525 21.034
rebuild_ks_matrix 119 8.3 0.001 0.002 18.589 18.828
qs_ks_build_kohn_sham_matrix 119 9.3 0.024 0.037 18.588 18.827
qs_scf_new_mos 108 7.5 0.001 0.001 17.839 18.132
qs_scf_loop_do_ot 108 8.5 0.001 0.002 17.838 18.131
ot_scf_mini 108 9.5 0.006 0.007 17.192 17.483
multiply_cannon 2286 13.5 0.440 0.513 15.448 17.246
mp_waitall_1 328234 15.4 14.600 16.822 14.600 16.822
qs_ks_update_qs_env 119 7.6 0.001 0.002 16.371 16.587
multiply_cannon_metrocomm3 27432 14.5 0.095 0.116 11.722 14.250
sum_up_and_integrate 119 10.3 0.010 0.014 13.571 13.598
integrate_v_rspace 119 11.3 7.070 7.717 13.561 13.587
qs_rho_update_rho 119 7.7 0.001 0.002 12.646 12.662
calculate_rho_elec 119 8.7 6.460 7.049 12.645 12.661
rs_pw_transfer 974 11.9 0.019 0.024 8.938 9.651
ot_mini 108 10.5 0.001 0.002 9.111 9.405
density_rs2pw 119 9.7 0.007 0.010 5.023 5.530
qs_ot_get_derivative 108 11.5 0.001 0.002 5.190 5.481
potential_pw2rs 119 12.3 0.007 0.008 5.393 5.415
mp_waitany 7404 13.9 4.220 5.115 4.220 5.115
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.922 4.124
apply_single 119 13.6 0.000 0.001 3.921 4.123
qs_ot_get_p 119 10.4 0.009 0.018 3.660 4.049
ot_diis_step 108 11.5 0.005 0.007 3.870 3.871
init_scf_loop 11 6.9 0.008 0.017 3.833 3.841
init_scf_run 11 5.9 0.003 0.007 3.784 3.787
scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.781 3.787
make_m2s 4572 13.5 0.115 0.124 3.397 3.622
multiply_cannon_metrocomm1 27432 14.5 0.095 0.105 0.653 3.499
make_images 4572 14.5 0.192 0.211 2.975 3.195
qs_energies_init_hamiltonians 11 5.9 0.002 0.005 2.927 3.029
rs_pw_transfer_RS2PW_140 130 11.5 0.394 0.607 2.199 2.953
pw_transfer 1439 11.6 0.073 0.084 2.758 2.869
fft_wrap_pw1pw2 1201 12.6 0.011 0.013 2.652 2.760
qs_env_update_s_mstruct 11 6.9 0.008 0.016 2.554 2.700
multiply_cannon_multrec 27432 14.5 1.450 2.686 1.463 2.695
wfi_extrapolate 11 7.9 0.004 0.007 2.615 2.615
rs_pw_transfer_PW2RS_140 130 13.9 0.877 1.064 2.398 2.571
qs_ot_p2m_diag 50 11.0 0.005 0.010 2.399 2.410
mp_alltoall_d11v 2141 13.8 1.753 2.384 1.753 2.384
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.305 2.325
cp_dbcsr_syevd 50 12.0 0.003 0.004 2.167 2.170
rs_distribute_matrix 249 10.9 0.228 0.367 1.482 2.100
cp_fm_syevd 50 13.0 0.000 0.000 2.059 2.063
fft_wrap_pw1pw2_140 487 13.2 0.128 0.142 1.825 2.018
mp_sum_l 10898 13.6 1.145 2.015 1.145 2.015
cp_fm_redistribute_end 50 14.0 1.882 1.998 1.893 2.004
cp_fm_syevd_base 50 14.0 0.108 1.948 0.108 1.948
qs_ot_get_derivative_diag 49 12.0 0.001 0.002 1.704 1.858
qs_ot_get_derivative_taylor 59 13.0 0.002 0.002 1.647 1.805
qs_create_task_list 11 7.9 0.000 0.001 1.749 1.786
generate_qs_task_list 11 8.9 0.054 0.076 1.749 1.786
distribute_tasks 11 9.9 0.016 0.020 1.695 1.733
fft3d_pb 487 14.2 0.604 0.848 1.523 1.667
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 1.620 1.627
rs_pw_transfer_PW2RS_50 119 14.3 0.423 0.518 1.392 1.566
prepare_preconditioner 11 7.9 0.000 0.000 1.524 1.563
make_preconditioner 11 8.9 0.000 0.001 1.524 1.562
mp_sum_d 4127 12.0 0.835 1.528 0.835 1.528
make_images_sizes 4572 15.5 0.007 0.008 1.338 1.496
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.308 1.494
make_full_inverse_cholesky 11 9.9 0.000 0.001 1.445 1.490
mp_alltoall_i44 4572 16.5 1.331 1.490 1.331 1.490
create_local_tasks 11 10.9 0.006 0.008 1.434 1.435
mp_alltoall_l11v 11 11.9 1.384 1.422 1.384 1.422
make_images_data 4572 15.5 0.072 0.083 0.992 1.200
rs_pw_transfer_RS2PW_50 119 11.7 0.309 0.371 1.046 1.134
hybrid_alltoall_any 4725 16.4 0.066 0.204 0.863 1.096
mp_allgather_i34 2286 14.5 0.320 1.091 0.320 1.091
dbcsr_complete_redistribute 329 12.2 0.057 0.073 0.962 1.055
qs_ot_get_orbitals 108 10.5 0.001 0.001 1.012 1.049
mp_alltoall_z22v 1688 16.5 0.829 1.013 0.829 1.013
copy_dbcsr_to_fm 153 11.3 0.003 0.004 0.833 0.956
rs_grid_zero 736 11.5 0.924 0.956 0.924 0.956
calculate_rho_core 11 7.9 0.020 0.045 0.753 0.946
dbcsr_trace_a_b_d 1205 11.9 0.087 0.100 0.476 0.909
fft3d_ps 714 15.0 0.066 0.130 0.780 0.862
calculate_first_density_matrix 1 7.0 0.004 0.009 0.853 0.858
qs_init_subsys 1 2.0 0.047 0.097 0.821 0.834
make_basis_sm 11 9.8 0.002 0.003 0.821 0.828
qs_env_setup 1 3.0 0.002 0.004 0.505 0.794
calculate_dm_sparse 119 9.5 0.001 0.001 0.738 0.782
qs_env_rebuild_pw_env 23 5.3 0.000 0.001 0.473 0.779
pw_env_rebuild 1 5.0 0.010 0.026 0.472 0.778
rs_pw_transfer_PW2RS_20 119 14.3 0.192 0.206 0.720 0.763
rs_pw_transfer_RS2PW_20 119 11.7 0.126 0.136 0.691 0.700
cp_fm_cholesky_invert 11 10.9 0.649 0.676 0.649 0.676
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.534 0.662
mp_comm_dup 8 6.5 0.311 0.620 0.311 0.620
cube_transpose_2 606 15.1 0.054 0.072 0.485 0.603
mp_sync 1482 16.9 0.414 0.599 0.414 0.599
mp_alltoall_i22 627 13.8 0.381 0.582 0.381 0.582
fft_wrap_pw1pw2_50 238 14.0 0.014 0.029 0.478 0.568
transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.524 0.563
create_qs_kind_set 1 2.0 0.008 0.016 0.394 0.562
read_qs_kind 2 3.0 0.072 0.110 0.386 0.562
parser_read_line 2733 4.0 0.001 0.002 0.314 0.526
parser_read_line_low 5 5.0 0.013 0.081 0.313 0.525
mp_bcast_i 105 3.0 0.297 0.516 0.297 0.516
broadcast_input_information 5 6.0 0.000 0.001 0.299 0.513
ot_scf_init 11 7.9 0.001 0.002 0.509 0.513
init_qs_kind_set 1 3.0 0.000 0.000 0.253 0.496
init_qs_kind 2 4.0 0.001 0.002 0.253 0.496
init_orb_basis_set 2 5.0 0.000 0.001 0.251 0.494
init_cphi_and_sphi 2 6.0 0.251 0.494 0.251 0.494
cp_fm_cholesky_decompose 22 10.9 0.485 0.492 0.485 0.492
dbcsr_finalize 5792 13.4 0.028 0.035 0.364 0.475
reorthogonalize_vectors 10 9.0 0.000 0.000 0.459 0.464
arnoldi_extremal 119 11.4 0.009 0.018 0.331 0.456
arnoldi_normal_ev 119 12.4 0.016 0.029 0.322 0.445
mp_isend_dv 58094 15.5 0.311 0.440 0.311 0.440
mp_sum_iv 363 11.5 0.217 0.430 0.217 0.430
copy_fm_to_dbcsr 176 11.2 0.001 0.002 0.333 0.424
dbcsr_merge_all 4850 14.6 0.107 0.132 0.313 0.416
build_core_ppl_forces 11 5.9 0.261 0.404 0.261 0.404
build_core_hamiltonian_matrix 11 6.9 0.001 0.002 0.286 0.389
multiply_cannon_metrocomm2 25146 14.5 0.095 0.119 0.271 0.387
xz_to_yz 357 14.7 0.035 0.078 0.322 0.372
multiply_cannon_metrocomm4 25146 14.5 0.095 0.117 0.260 0.359
calculate_ecore_overlap 22 5.9 0.001 0.001 0.186 0.344
make_images_pack 4572 15.5 0.245 0.320 0.259 0.338
cube_transpose_1 595 16.2 0.048 0.071 0.243 0.321
dbcsr_create_new 25907 14.8 0.162 0.179 0.281 0.311
yz_to_xz 357 17.3 0.039 0.066 0.260 0.307
dbcsr_desymmetrize_deep 153 12.3 0.011 0.013 0.168 0.296
qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.143 0.286
dbcsr_make_images_dense 3978 14.8 0.053 0.055 0.234 0.280
cp_gemm 81 9.0 0.000 0.000 0.261 0.267
cp_gemm_fm_gemm 81 10.0 0.000 0.001 0.261 0.267
cp_fm_gemm 81 11.0 0.261 0.266 0.261 0.266
qs_vxc_create 119 10.3 0.004 0.006 0.220 0.258
rs_pw_transfer_PW2RS_10 119 14.3 0.063 0.067 0.239 0.257
xc_vxc_pw_create 119 11.3 0.010 0.013 0.216 0.256
cube_transpose_4 249 15.8 0.044 0.063 0.171 0.250
arnoldi_init 119 13.4 0.003 0.019 0.110 0.247
dbcsr_new_transposed 954 13.3 0.013 0.016 0.137 0.246
dbcsr_make_dense_low 5837 15.5 0.046 0.048 0.182 0.245
rs_pw_transfer_RS2PW_10 119 11.7 0.046 0.050 0.234 0.239
build_core_ppl 11 7.9 0.147 0.227 0.147 0.227
integrate_v_core_rspace 11 7.9 0.009 0.013 0.212 0.226
fft_wrap_pw1pw2_20 238 14.0 0.003 0.007 0.201 0.223
dbcsr_redistribute 145 14.7 0.006 0.008 0.103 0.216
qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.185 0.212
calculate_w_matrix_ot 11 6.9 0.001 0.001 0.185 0.212
dbcsr_matrix_vector_mult 1669 14.0 0.013 0.015 0.143 0.208
load_balance_distributed 22 10.9 0.000 0.001 0.160 0.198
get_current_loads 132 11.9 0.043 0.065 0.155 0.197
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 0.181 0.196
qs_ot_p2m_taylor 69 11.7 0.001 0.002 0.166 0.175
make_dense_data 5837 16.5 0.094 0.140 0.114 0.175
cube_transpose_3 238 14.5 0.049 0.068 0.124 0.170
compute_load_list 44 11.9 0.056 0.084 0.128 0.167
pw_gather_p 606 14.1 0.111 0.166 0.111 0.166
build_overlap_matrix 22 6.9 0.107 0.148 0.119 0.166
dbcsr_copy 2232 11.8 0.122 0.133 0.153 0.165
calculate_atomic_block_dm 1 8.0 0.024 0.051 0.158 0.162
mp_isendrecv_dv 68068 14.0 0.114 0.160 0.114 0.160
mp_alltoall_l 143 12.8 0.111 0.157 0.111 0.157
build_core_ppnl_forces 11 5.9 0.134 0.154 0.134 0.154
mp_bcast_b 1737 13.6 0.074 0.154 0.074 0.154
build_subspace 119 13.4 0.008 0.010 0.149 0.153
mp_sum_dm 438 4.9 0.098 0.151 0.098 0.151
mp_isend_dm3 4416 13.9 0.129 0.149 0.129 0.149
topology_control 1 2.0 0.023 0.046 0.076 0.147
fft_wrap_pw1pw2_10 238 14.0 0.002 0.004 0.136 0.143
tree_to_linear_d 1073 14.6 0.087 0.141 0.087 0.141
buffer_matrices_ensure_size 4572 14.5 0.110 0.129 0.117 0.136
build_kinetic_matrix 22 6.9 0.101 0.131 0.104 0.133
xc_rho_set_and_dset_create 119 12.3 0.005 0.008 0.112 0.133
mp_sum_dv 6497 15.2 0.059 0.130 0.059 0.130
external_control 118 7.2 0.001 0.005 0.052 0.127
pw_copy 952 12.7 0.108 0.125 0.108 0.125
dbcsr_col_vec_to_rep_row 1669 15.0 0.008 0.011 0.072 0.123
md_output 10 3.0 0.003 0.005 0.031 0.122
mp_bcast_dv 1719 16.0 0.050 0.120 0.050 0.120
xc_functional_eval 119 13.3 0.099 0.117 0.099 0.117
pw_poisson_solve 119 10.3 0.054 0.060 0.115 0.116
mp_irecv_dv 58094 15.5 0.068 0.114 0.068 0.114
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.076 0.112
dbcsr_make_dense 1859 13.9 0.011 0.012 0.089 0.111
dbcsr_finalize_lib 1 2.0 0.030 0.051 0.085 0.110
setup_buffer_matrices 4572 14.5 0.027 0.032 0.091 0.109
pw_grid_setup 4 6.0 0.001 0.003 0.108 0.109
pw_grid_setup_internal 4 7.0 0.014 0.028 0.107 0.109
pw_scatter_p 595 15.2 0.079 0.107 0.079 0.107
dbcsr_add_d 1881 12.8 0.002 0.003 0.060 0.105
rot_ana 1 3.0 0.000 0.002 0.052 0.104
diamat_all 1 4.0 0.051 0.104 0.051 0.104
dbcsr_add_anytype 1881 13.8 0.020 0.035 0.057 0.102
dbcsr_special_finalize 4572 15.5 0.012 0.013 0.082 0.101
dbcsr_data_new 74959 15.5 0.066 0.077 0.082 0.100
dbcsr_destroy 24818 14.1 0.051 0.056 0.088 0.098
mp_alltoall_i11v 1575 13.9 0.049 0.092 0.049 0.092
update_particle_set 20 4.0 0.000 0.000 0.069 0.090
mp_cart_sub 313 13.3 0.086 0.088 0.086 0.088
evaluate_core_matrix_traces 119 8.3 0.001 0.001 0.086 0.088
calculate_ptrace_kp 238 9.3 0.001 0.001 0.086 0.088
quick_finalize 5218 16.3 0.033 0.042 0.069 0.087
dbcsr_make_index_exist 25907 15.8 0.065 0.070 0.077 0.087
cp_dbcsr_cholesky_decompose 11 12.9 0.044 0.047 0.075 0.087
mp_isend_iv 59392 15.5 0.066 0.087 0.066 0.087
dbcsr_make_undense 1859 13.9 0.036 0.052 0.064 0.087
qs_env_rebuild_rho 11 7.9 0.000 0.001 0.044 0.086
qs_rho_rebuild 11 8.9 0.042 0.084 0.044 0.086
dbcsr_data_release 139001 15.9 0.062 0.070 0.075 0.084
mp_isend_zv 15708 17.0 0.032 0.077 0.032 0.077
dbcsr_iterator_start 32476 15.8 0.044 0.060 0.057 0.076
merge_index 4850 15.6 0.053 0.072 0.053 0.072
dbcsr_data_copy_aa2 2816 14.8 0.055 0.072 0.055 0.072
connectivity_control 1 3.0 0.006 0.013 0.036 0.071
mp_max_l 22 2.0 0.041 0.071 0.041 0.071
write_restart 10 4.0 0.000 0.024 0.026 0.070
cp_fm_upper_to_full 22 12.4 0.039 0.069 0.039 0.069
build_core_ppnl 11 7.9 0.048 0.067 0.048 0.067
cp_fm_redistribute_start 50 14.0 0.049 0.052 0.058 0.066
mp_max_i 376 1.7 0.034 0.064 0.034 0.064
dbcsr_mm_multrec_init 2286 14.5 0.005 0.006 0.057 0.064
md_write_output 11 3.9 0.002 0.041 0.004 0.064
dbcsr_mm_csr_init 2286 15.5 0.043 0.048 0.052 0.059
dbcsr_make_untransposed_blocks 2729 13.4 0.042 0.047 0.053 0.058
Gram_Schmidt_ortho_d 1550 14.0 0.002 0.006 0.019 0.058
dbcsr_make_dists_dense 1989 13.8 0.040 0.045 0.051 0.056
pw_axpy 595 10.6 0.046 0.056 0.046 0.056
topology_generate_bond 1 4.0 0.004 0.009 0.028 0.054
cp_fm_triangular_multiply 11 10.8 0.047 0.051 0.047 0.051
calculate_atom 2 9.0 0.000 0.000 0.025 0.051
calculate_atom_restricted 2 10.0 0.023 0.049 0.025 0.051
update_input 1 5.0 0.016 0.033 0.026 0.050
mp_irecv_iv 59392 15.5 0.037 0.050 0.037 0.050
dbcsr_iterator_stop 32476 15.8 0.031 0.041 0.038 0.049
dbcsr_cholesky_invert 11 12.9 0.025 0.027 0.047 0.047
compute_evals 119 13.4 0.034 0.042 0.034 0.042
mp_irecv_dm3 4416 13.9 0.027 0.042 0.027 0.042
mp_sum_b 4011 13.8 0.038 0.040 0.038 0.040
dbcsr_sort_indices 11820 16.0 0.030 0.040 0.030 0.040
build_qs_neighbor_lists 11 6.9 0.002 0.005 0.030 0.038
compute_max_radius 1 6.0 0.027 0.038 0.027 0.038
atom_ppint_setup 2 9.0 0.018 0.036 0.018 0.037
load_balance_replicated 11 10.9 0.001 0.003 0.034 0.036
optimize_load_list 22 11.9 0.003 0.007 0.029 0.035
pw_grid_remap 4 8.0 0.001 0.001 0.021 0.035
mp_sum_im3 4 9.0 0.021 0.034 0.021 0.034
dbcsr_distribution_new 12473 14.0 0.029 0.034 0.029 0.034
mp_max_r 1 3.0 0.017 0.034 0.017 0.034
mp_allocate_d 26468 16.7 0.025 0.033 0.025 0.033
mp_cart_create 158 13.2 0.023 0.033 0.023 0.033
dbcsr_switch_data_area 14577 16.2 0.015 0.016 0.030 0.032
distribute_molecules_2d 1 4.0 0.016 0.031 0.016 0.032
pw_grid_sort 4 8.0 0.012 0.025 0.017 0.032
dbcsr_make_index_list 4572 14.5 0.023 0.028 0.023 0.028
setup_rec_index_2d 4572 14.5 0.024 0.028 0.024 0.028
mp_bcast_av 561 1.0 0.003 0.004 0.023 0.028
dbcsr_add_wm_from_matrix 443 12.9 0.002 0.002 0.024 0.028
dbcsr_mm_multrec_finalize 2286 15.5 0.008 0.010 0.014 0.028
scf_post_calculation_gpw 11 5.9 0.001 0.003 0.014 0.028
rs_grid_create_descriptor 4 6.0 0.002 0.004 0.016 0.027
dbcsr_work_create 10048 14.6 0.017 0.020 0.024 0.027
qs_scf_ensure_mos 11 5.9 0.008 0.017 0.013 0.026
dbcsr_fill_wm_from_matrix 443 13.9 0.020 0.024 0.021 0.025
dbcsr_set 4172 14.9 0.005 0.005 0.020 0.024
setup_velocities 1 3.0 0.009 0.018 0.012 0.023
coordinate_control 1 3.0 0.000 0.000 0.012 0.023
coordinate_control_READ_COORDI 1 4.0 0.002 0.003 0.012 0.023
pw_grid_assign 4 8.0 0.006 0.012 0.017 0.022
write_trajectory 44 4.9 0.001 0.010 0.001 0.022
atom_int_setup 2 9.0 0.010 0.021 0.011 0.021
mp_bcast_i3 22 12.9 0.013 0.021 0.013 0.021
mp_deallocate_d 26468 16.7 0.019 0.021 0.019 0.021
dbcsr_work_destroy_all 10048 15.5 0.014 0.016 0.018 0.021
mp_deallocate_i 19638 16.6 0.014 0.021 0.014 0.021
pw_grid_distribute 4 8.0 0.003 0.005 0.020 0.020
pw_zero 119 10.7 0.017 0.020 0.017 0.020
dbcsr_mm_sched_finalize 2286 16.5 0.006 0.020 0.006 0.020
get_fft_scratch 1202 15.6 0.010 0.014 0.016 0.020
mp_bcast_am 5 7.0 0.017 0.018 0.019 0.019
read_atoms_input 1 5.0 0.010 0.019 0.010 0.019
dbcsr_zero 4270 15.8 0.015 0.019 0.015 0.019
mp_maxloc_dv 1123 1.0 0.014 0.019 0.014 0.019
copy_fm_to_dbcsr_bc 176 12.2 0.007 0.008 0.016 0.019
mp_sum_root_iv 22 12.9 0.010 0.019 0.010 0.019
dbcsr_reserve_blocks 740 14.3 0.012 0.015 0.014 0.018
cp_dbcsr_alloc_block_from_nbl 88 7.7 0.005 0.006 0.013 0.018
cp_fm_create 325 11.8 0.012 0.018 0.012 0.018
dbcsr_iterator_seek 32476 16.8 0.012 0.017 0.012 0.017
update_subsys 1 6.0 0.006 0.014 0.009 0.016
topology_generate_bond_3 1 5.0 0.001 0.001 0.008 0.015
mpools_rebuild_fm_pools 1 4.0 0.006 0.013 0.014 0.015
build_fist_neighbor_lists 1 6.0 0.001 0.002 0.008 0.014
create_fast_row_vec_access 1669 15.0 0.002 0.002 0.012 0.014
mp_irecv_zv 15708 17.0 0.005 0.014 0.005 0.014
write_available_results 11 6.9 0.000 0.001 0.007 0.014
build_neighbor_lists_sac_ppl 11 7.9 0.011 0.013 0.011 0.013
cp_fm_init_random 1 8.0 0.005 0.008 0.010 0.013
dbcsr_matrix_vector_mult_local 1669 15.0 0.005 0.008 0.010 0.013
topology_generate_bond_4 1 5.0 0.006 0.012 0.006 0.013
mp_allocate_i 19638 16.9 0.010 0.012 0.010 0.012
build_neighbor_lists 1 7.0 0.006 0.012 0.007 0.012
create_fast_col_vec_access 1669 15.0 0.002 0.002 0.011 0.012
mp_bcast_im 120 14.3 0.007 0.012 0.007 0.012
write_particle_coordinates 11 5.9 0.000 0.012 0.000 0.012
create_fast_row_vec_access_d 1669 16.0 0.006 0.007 0.010 0.012
mp_comm_free 529 13.0 0.008 0.012 0.008 0.012
write_mo_free_results 11 7.9 0.006 0.011 0.006 0.012
qs_scf_post_charges 11 6.9 0.006 0.012 0.006 0.012
mp_dims_create 4 9.0 0.006 0.011 0.006 0.011
dbcsr_make_dbcsr_index 12002 16.2 0.009 0.011 0.009 0.011
mp_comm_split 50 15.0 0.008 0.011 0.009 0.011
dbcsr_get_local_rows 4145 14.1 0.010 0.011 0.010 0.011
create_fast_col_vec_access_d 1669 16.0 0.005 0.006 0.009 0.010
distribute_molecules_1d 1 3.0 0.005 0.010 0.005 0.010
transpose_index_local 954 14.3 0.004 0.004 0.006 0.010
dbcsr_get_local_cols 4145 14.1 0.009 0.010 0.009 0.010
dbcsr_reserve_all_blocks 652 14.1 0.002 0.002 0.007 0.010
copy_dbcsr_to_fm_bc 153 12.3 0.008 0.009 0.008 0.010
topology_generate_bond_1 1 5.0 0.004 0.009 0.004 0.009
dbcsr_get_data_size_used 5476 14.6 0.007 0.009 0.007 0.009
topology_generate_bond_2 1 5.0 0.004 0.008 0.004 0.008
sort_shells 4 9.0 0.004 0.008 0.004 0.008
read_qs_section 1 3.0 0.005 0.008 0.005 0.008
create_col_vec_from_matrix 238 13.4 0.001 0.002 0.006 0.008
fill_hash_tables 2286 16.5 0.006 0.008 0.006 0.008
DGKS_ortho_d 1550 14.0 0.002 0.004 0.005 0.008
build_neighbor_lists_sap_ppnl 11 7.9 0.006 0.008 0.006 0.008
fft3d_s 1 2.0 0.000 0.002 0.004 0.007
dbcsr_index_prune_deleted 3978 15.8 0.006 0.007 0.006 0.007
dbcsr_scale_anytype 2109 14.8 0.003 0.006 0.004 0.007
dbcsr_scale_d 228 13.5 0.000 0.000 0.004 0.007
mp_allgather_l 143 12.8 0.005 0.007 0.005 0.007
dbcsr_copy_into_existing 22 7.9 0.004 0.006 0.005 0.006
mp_sum_im 55 9.7 0.005 0.006 0.005 0.006
mp_sum_i 15 6.7 0.003 0.006 0.003 0.006
mp_environ_c 1205 15.6 0.004 0.006 0.004 0.006
mp_rank_compare 714 16.0 0.003 0.006 0.003 0.006
topology_connectivity_pack 1 3.0 0.000 0.001 0.003 0.006
restraint_control 11 3.9 0.001 0.002 0.005 0.006
dbcsr_make_index_local_row 4572 14.5 0.005 0.006 0.005 0.006
mp_comm_compare 717 15.9 0.003 0.005 0.003 0.005
wfs_update 11 5.9 0.001 0.001 0.004 0.005
balance_global_list 22 12.9 0.000 0.005 0.000 0.005
pw_pool_create_pw 2416 11.8 0.003 0.005 0.003 0.005
build_neighbor_lists_sab_orb 11 7.9 0.004 0.005 0.004 0.005
init_interaction_radii 1 3.0 0.003 0.005 0.003 0.005
initialize_velocities 1 4.0 0.002 0.005 0.002 0.005
dbcsr_gershgorin_norm 48 11.0 0.000 0.001 0.004 0.005
dbcsr_scale_by_vector_anytype 208 11.2 0.003 0.004 0.003 0.005
make_full_kinetic 11 9.9 0.000 0.000 0.003 0.004
build_neighbor_lists_sab_all 11 7.9 0.003 0.004 0.003 0.004
dbcsr_mm_sched_init 2286 16.5 0.003 0.003 0.004 0.004
mp_environ_l 1960 15.1 0.003 0.004 0.003 0.004
create_destination_list 22 11.9 0.003 0.004 0.003 0.004
section_coord_val_set 1 7.0 0.002 0.004 0.002 0.004
qs_scf_print_scf_summary 11 7.9 0.000 0.004 0.000 0.004
topology_generate_molecule 1 4.0 0.001 0.003 0.002 0.003
pw_pool_give_back_pw 2867 12.0 0.003 0.003 0.003 0.003
mp_sum_partial_im 22 12.9 0.003 0.003 0.003 0.003
dbcsr_add_on_diag 138 12.7 0.000 0.001 0.003 0.003
write_qs_control 1 3.0 0.002 0.003 0.002 0.003
mp_max_d 1 1.0 0.002 0.003 0.002 0.003
dbcsr_hadamard_product 98 13.0 0.001 0.002 0.002 0.003
create_replicated_col_vec_from 119 13.4 0.000 0.000 0.002 0.003
create_replicated_row_vec_from 119 13.4 0.000 0.001 0.002 0.003
qs_scf_loop_print 108 7.5 0.002 0.003 0.002 0.003
pw_scale 119 10.3 0.002 0.003 0.002 0.003
build_neighbor_lists_sab_core 11 7.9 0.002 0.003 0.002 0.003
ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.003
cleanup_scf_loop 11 7.9 0.000 0.001 0.002 0.002
scf_c_write_parameters 1 3.0 0.000 0.002 0.000 0.002
dbcsr_mempool_clear 458 13.4 0.001 0.001 0.002 0.002
init_cube_info 4 6.0 0.002 0.002 0.002 0.002
ot_readwrite_input 11 8.9 0.000 0.002 0.000 0.002
mp_bcast_iv 37 4.2 0.002 0.002 0.002 0.002
dbcsr_get_global_row_map 2286 13.5 0.002 0.002 0.002 0.002
connectivity_control_check_ele 1 4.0 0.001 0.002 0.001 0.002
mp_sum_lv 32 3.6 0.001 0.002 0.001 0.002
topology_constraint_pack 1 3.0 0.000 0.000 0.001 0.002
mp_alltoall_i 3 15.0 0.002 0.002 0.002 0.002
write_mo_set_to_restart 108 7.5 0.002 0.002 0.002 0.002
calculate_atom_vxc_lda 12 11.0 0.001 0.002 0.001 0.002
dbcsr_get_global_col_map 2286 13.5 0.002 0.002 0.002 0.002
topology_connectivity_pack_6 1 4.0 0.001 0.002 0.001 0.002
mp_cart_rank 987 15.0 0.001 0.002 0.001 0.002
topology_generate_bond_6 1 5.0 0.001 0.002 0.001 0.002
qs_efield_local_operator 119 10.3 0.000 0.002 0.000 0.002
write_mo_dependent_results 11 7.9 0.001 0.001 0.001 0.002
sg_erf 5 10.0 0.001 0.002 0.001 0.002
scf_c_create 1 3.0 0.001 0.002 0.001 0.002
topology_coordinate_pack 1 3.0 0.000 0.001 0.001 0.002
mp_max_lv 4 8.0 0.001 0.002 0.001 0.002
pw_poisson_rebuild 119 11.3 0.001 0.001 0.001 0.001
atom2d_build 11 7.9 0.001 0.001 0.001 0.001
update_motion 1 6.0 0.000 0.000 0.001 0.001
release_fast_vec_access 3338 15.0 0.001 0.001 0.001 0.001
pw_poisson_set 1 6.0 0.001 0.001 0.001 0.001
topology_connectivity_pack_2 1 4.0 0.001 0.001 0.001 0.001
qs_energies_properties 11 5.9 0.000 0.001 0.000 0.001
dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001
create_local_fixd_list 11 4.9 0.001 0.001 0.001 0.001
cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001
write_structure_data 12 4.8 0.001 0.001 0.001 0.001
topology_generate_molecule_PAR 1 5.0 0.000 0.001 0.000 0.001
update_motion_AVERAGES 1 7.0 0.000 0.001 0.000 0.001
topology_connectivity_pack_4 1 4.0 0.000 0.001 0.000 0.001
check_generate_mol 1 6.0 0.000 0.001 0.000 0.001
compute_averages 10 5.0 0.000 0.001 0.000 0.001
make_basic_distribution 1 5.0 0.000 0.001 0.000 0.001
dbcsr_mm_hostdrv_init 2286 17.5 0.001 0.001 0.001 0.001
mp_cart_coords 1008 11.6 0.001 0.001 0.001 0.001
mp_min_lv 4 8.0 0.001 0.001 0.001 0.001
set_mo_occupation_1 120 9.4 0.000 0.001 0.000 0.001
cp_fm_scale_and_add 24 9.0 0.000 0.001 0.000 0.001
topology_connectivity_pack_3 1 4.0 0.000 0.001 0.000 0.001
rs_grid_create 26 9.3 0.000 0.001 0.000 0.001
topology_coordinate_pack_2 1 4.0 0.000 0.001 0.000 0.001
pw_create 382 12.9 0.000 0.001 0.000 0.001
create_grid_atom 2 9.0 0.000 0.001 0.000 0.001
sort_neighbor_lists 1 7.0 0.000 0.001 0.000 0.001
qs_efield_berry_phase 119 10.3 0.000 0.001 0.000 0.001
qs_scf_post_ps_implicit 11 8.9 0.000 0.001 0.000 0.001
scf_c_read_parameters 1 3.0 0.000 0.001 0.000 0.001
topology_generate_onfo 1 4.0 0.000 0.001 0.000 0.001
initialize_cascade 1 4.0 0.000 0.001 0.000 0.001
contract2 15 10.0 0.000 0.001 0.000 0.001
mp_sum_r 1 3.0 0.000 0.001 0.000 0.001
topology_constraint_pack_5 1 4.0 0.000 0.001 0.000 0.001
topology_constraint_pack_3 1 4.0 0.000 0.001 0.000 0.001
write_symmetry 1 3.0 0.000 0.001 0.000 0.001
fix_atom_control 11 3.9 0.000 0.001 0.000 0.001
atom_relint_setup 2 9.0 0.000 0.001 0.000 0.001
calculate_ecore_efield 22 5.9 0.000 0.001 0.000 0.001
external_c_potential 22 5.9 0.000 0.001 0.000 0.001
fist_neighbor_init 1 8.0 0.000 0.001 0.000 0.001
add_external_potential 11 3.9 0.000 0.001 0.000 0.001
kpoint_initialize 1 2.0 0.000 0.001 0.000 0.001
write_molecule_kind_set 1 3.0 0.000 0.000 0.000 0.000
read_binary_coordinates 1 3.0 0.000 0.000 0.000 0.000
topology_constraint_pack_7 1 4.0 0.000 0.000 0.000 0.000
scf_env_release 3 4.0 0.000 0.000 0.000 0.000
cp_fm_release 330 11.5 0.000 0.000 0.000 0.000
update_motion_COUNTERS 1 7.0 0.000 0.000 0.000 0.000
topology_constraint_pack_6 1 4.0 0.000 0.000 0.000 0.000
topology_constraint_pack_2 1 4.0 0.000 0.000 0.000 0.000
metadyn_read 1 2.0 0.000 0.000 0.000 0.000
ps_implicit_release 1 2.0 0.000 0.000 0.000 0.000
destroy_preconditioner 1 3.0 0.000 0.000 0.000 0.000
qs_ks_did_change 130 7.7 0.000 0.000 0.000 0.000
mp_max_rv 1 3.0 0.000 0.000 0.000 0.000
qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000
temperature_control 10 3.0 0.000 0.000 0.000 0.000
dbcsr_filter_anytype 163 9.7 0.000 0.000 0.000 0.000
transport_current 11 9.9 0.000 0.000 0.000 0.000
remove_restart_info 1 2.0 0.000 0.000 0.000 0.000
write_mos_molden 11 8.9 0.000 0.000 0.000 0.000
topology_connectivity_pack_14 1 4.0 0.000 0.000 0.000 0.000
topology_connectivity_pack_11 1 4.0 0.000 0.000 0.000 0.000
write_dm_binary_restart 11 8.9 0.000 0.000 0.000 0.000
cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000
topology_coordinate_pack_11 1 4.0 0.000 0.000 0.000 0.000
mp_min_rv 1 3.0 0.000 0.000 0.000 0.000
calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000
topology_coordinate_pack_1 1 4.0 0.000 0.000 0.000 0.000
topology_connectivity_pack_10 1 4.0 0.000 0.000 0.000 0.000
topology_connectivity_pack_9 1 4.0 0.000 0.000 0.000 0.000
topology_connectivity_pack_5 1 4.0 0.000 0.000 0.000 0.000
section_velocity_val_set 1 7.0 0.000 0.000 0.000 0.000
dbcsr_verify_matrix 22 9.9 0.000 0.000 0.000 0.000
topology_connectivity_pack_13 1 4.0 0.000 0.000 0.000 0.000
topology_connectivity_pack_12 1 4.0 0.000 0.000 0.000 0.000
pw_grid_allocate 4 8.0 0.000 0.000 0.000 0.000
topology_set_atm_mass 1 4.0 0.000 0.000 0.000 0.000
comvel_control 10 3.0 0.000 0.000 0.000 0.000
write_s_matrix_csr 11 8.9 0.000 0.000 0.000 0.000
write_ks_matrix_csr 11 8.9 0.000 0.000 0.000 0.000
cp_ddapc_init 11 7.9 0.000 0.000 0.000 0.000
topology_connectivity_pack_1 1 4.0 0.000 0.000 0.000 0.000
write_adjacency_matrix 11 8.9 0.000 0.000 0.000 0.000
free_energy_evaluate 10 3.0 0.000 0.000 0.000 0.000
resp_fit 11 7.9 0.000 0.000 0.000 0.000
topology_molecules_check 1 4.0 0.000 0.000 0.000 0.000
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2019-07-22 09:47:33.641
***** ** *** *** ** PROGRAM RAN ON r1i2n10
** **** ****** PROGRAM RAN BY s1887443
***** ** ** ** ** PROGRAM PROCESS ID 42131
**** ** ******* ** PROGRAM STOPPED IN /lustre/home/d167/s1887443/scc/cp2k/e
xperiments/test-impi/compact
-------------- next part --------------
DBCSR| Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2019-07-22 08:59:57.596
***** ** *** *** ** PROGRAM STARTED ON r1i5n28
** **** ****** PROGRAM STARTED BY s1887443
***** ** ** ** ** PROGRAM PROCESS ID 61472
**** ** ******* ** PROGRAM STARTED IN /lustre/home/d167/s1887443/scc/cp2k/e
xperiments/test-impi/core
CP2K| version string: CP2K version 6.1
CP2K| source code revision number: svn:18464
CP2K| cp2kflags: omp libint fftw3 parallel mpi3 scalapack xsmm libderiv_max_am1
CP2K| =6 libint_max_am=7 max_contr=4 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Jul 11 00:12:01 BST 2019
CP2K| Program compiled on r1i2n12
CP2K| Program compiled for broadwell-o2-libs
CP2K| Data directory path /lustre/home/d167/s1887443/scc/cp2k/data
CP2K| Input file name H2O-64.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name GTH_BASIS_SETS
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-64
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type MD
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 144
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2695 v4 @ 2.10GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 263773892 263773892 263773892 263773892
MEMORY| MemFree 256899896 252001480 257514424 255837070
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 2091924 1668100 6636084 3039327
MEMORY| Slab 1037340 756124 1434948 1153943
MEMORY| SReclaimable 168272 123056 681704 284392
MEMORY| MemLikelyFree 259160092 258802100 259398680 259160789
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2018) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 192
- Shell sets: 384
- Shells: 1152
- Primitive Cartesian functions: 1344
- Cartesian basis functions: 2688
- Spherical basis functions: 2560
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVE
MD| Number of Time Steps 10
MD| Time Step [fs] 0.50
MD| Temperature [K] 300.00
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 H2O-64-pos-1.xyz
MD| Velocities 1 H2O-64-vel-1.xyz
MD| Energies 1 H2O-64-1.ener
MD| Dump 20 H2O-64-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.174175353E+09 0.187507692E+09 0.199545123E+09
ROT| X -0.734964520 0.242599134 0.633224142
ROT| Y -0.044883650 0.914361712 -0.402402930
ROT| Z -0.676618513 -0.324173287 -0.661134682
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 192
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 573
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
************************** Velocities initialization **************************
Initial Temperature 300.00 K
COM velocity: -0.000000000000 -0.000000000000 -0.000000000000
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.0 0.01332027 -1059.3825079557 -1.06E+03
2 OT DIIS 0.15E+00 0.4 0.00868183 -1073.0837973670 -1.37E+01
3 OT DIIS 0.15E+00 0.3 0.00608177 -1082.3329449393 -9.25E+00
4 OT DIIS 0.15E+00 0.3 0.00420419 -1088.9991944739 -6.67E+00
5 OT DIIS 0.15E+00 0.3 0.00319228 -1092.5975694249 -3.60E+00
6 OT DIIS 0.15E+00 0.3 0.00242089 -1095.2728736089 -2.68E+00
7 OT DIIS 0.15E+00 0.4 0.00180823 -1097.1827110188 -1.91E+00
8 OT DIIS 0.15E+00 0.4 0.00136563 -1098.4047633189 -1.22E+00
9 OT DIIS 0.15E+00 0.4 0.00107154 -1099.0957253931 -6.91E-01
10 OT DIIS 0.15E+00 0.4 0.00085958 -1099.5568478897 -4.61E-01
11 OT DIIS 0.15E+00 0.4 0.00070902 -1099.8674344588 -3.11E-01
12 OT DIIS 0.15E+00 0.3 0.00059349 -1100.0778291172 -2.10E-01
13 OT DIIS 0.15E+00 0.4 0.00050949 -1100.2324062136 -1.55E-01
14 OT DIIS 0.15E+00 0.4 0.00044833 -1100.3361495732 -1.04E-01
15 OT DIIS 0.15E+00 0.3 0.00039690 -1100.4341573205 -9.80E-02
16 OT DIIS 0.15E+00 0.4 0.00035862 -1100.5038829257 -6.97E-02
17 OT DIIS 0.15E+00 0.4 0.00034534 -1100.5572959989 -5.34E-02
18 OT DIIS 0.15E+00 0.4 0.00034139 -1100.5793052943 -2.20E-02
19 OT DIIS 0.15E+00 0.4 0.00033463 -1100.5947747725 -1.55E-02
20 OT SD 0.15E+00 0.3 0.00033658 -1100.6056260666 -1.09E-02
21 OT DIIS 0.15E+00 0.3 0.00033500 -1100.6167319763 -1.11E-02
22 OT DIIS 0.15E+00 0.3 0.00032752 -1100.6181772877 -1.45E-03
23 OT DIIS 0.15E+00 0.3 0.00032184 -1100.6243788064 -6.20E-03
24 OT DIIS 0.15E+00 0.3 0.00030944 -1100.6371111614 -1.27E-02
25 OT SD 0.15E+00 0.3 0.00030022 -1100.6455945048 -8.48E-03
26 OT DIIS 0.15E+00 0.3 0.00029911 -1100.6544335251 -8.84E-03
27 OT DIIS 0.15E+00 0.3 0.00028894 -1100.6591662825 -4.73E-03
28 OT SD 0.15E+00 0.4 0.00028473 -1100.6665469324 -7.38E-03
29 OT SD 0.15E+00 0.4 0.00028442 -1100.6745080801 -7.96E-03
30 OT SD 0.15E+00 0.3 0.00028480 -1100.6824637367 -7.96E-03
31 OT SD 0.15E+00 0.3 0.00028544 -1100.6904451527 -7.98E-03
32 OT DIIS 0.15E+00 0.3 0.00028617 -1100.6984643086 -8.02E-03
33 OT SD 0.15E+00 0.3 0.00033212 -1100.7435639637 -4.51E-02
34 OT SD 0.15E+00 0.4 0.00031463 -1100.7540641969 -1.05E-02
35 OT SD 0.15E+00 0.4 0.00030588 -1100.7636402129 -9.58E-03
36 OT SD 0.15E+00 0.4 0.00030057 -1100.7727489686 -9.11E-03
37 OT SD 0.15E+00 0.3 0.00029679 -1100.7815697672 -8.82E-03
38 OT SD 0.15E+00 0.4 0.00029367 -1100.7901809980 -8.61E-03
39 OT DIIS 0.15E+00 0.3 0.00029082 -1100.7986166936 -8.44E-03
40 OT SD 0.15E+00 0.3 0.00016832 -1100.9875398763 -1.89E-01
41 OT DIIS 0.15E+00 0.3 0.00014749 -1100.9901042386 -2.56E-03
42 OT DIIS 0.15E+00 0.4 0.00023359 -1100.9860270225 4.08E-03
43 OT DIIS 0.15E+00 0.3 0.00017591 -1100.9988969363 -1.29E-02
44 OT DIIS 0.15E+00 0.3 0.00022226 -1101.0010831348 -2.19E-03
45 OT DIIS 0.15E+00 0.3 0.00015342 -1101.0160500110 -1.50E-02
46 OT DIIS 0.15E+00 0.3 0.00005874 -1101.0255699557 -9.52E-03
47 OT DIIS 0.15E+00 0.3 0.00007360 -1101.0255460657 2.39E-05
48 OT DIIS 0.15E+00 0.3 0.00005773 -1101.0267774773 -1.23E-03
49 OT DIIS 0.15E+00 0.3 0.00005383 -1101.0275719809 -7.95E-04
50 OT DIIS 0.15E+00 0.4 0.00004287 -1101.0287889101 -1.22E-03
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: -512.0000015477 -0.0000015477
Core density on regular grids: 512.0000000045 0.0000000045
Total charge density on r-space grids: -0.0000015432
Total charge density g-space grids: -0.0000015432
Overlap energy of the core charge distribution: 0.00000562599749
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 825.29378519445777
Hartree energy: 1145.26167274425870
Exchange-correlation energy: -266.27925753625811
Total energy: -1101.02878891009391
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.031006971060151
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.110103100697E+04
INITIAL KINETIC ENERGY[hartree] = 0.272187778755E+00
INITIAL TEMPERATURE[K] = 300.000
INITIAL VOLUME[bohr^3] = 0.129095421321E+05
INITIAL CELL LNTHS[bohr] = 0.2345868E+02 0.2345868E+02 0.2345868E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00024949 -1101.0278031975 -1.10E+03
2 OT DIIS 0.15E+00 0.3 0.00016075 -1101.0327091508 -4.91E-03
3 OT DIIS 0.15E+00 0.3 0.00009050 -1101.0362863175 -3.58E-03
4 OT DIIS 0.15E+00 0.3 0.00006199 -1101.0377277257 -1.44E-03
5 OT DIIS 0.15E+00 0.3 0.00003797 -1101.0386877894 -9.60E-04
6 OT DIIS 0.15E+00 0.3 0.00002205 -1101.0391017619 -4.14E-04
7 OT DIIS 0.15E+00 0.3 0.00001260 -1101.0392355450 -1.34E-04
8 OT DIIS 0.15E+00 0.3 0.00000723 -1101.0392767826 -4.12E-05
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -512.0000014905 -0.0000014905
Core density on regular grids: 511.9999999975 -0.0000000025
Total charge density on r-space grids: -0.0000014930
Total charge density g-space grids: -0.0000014930
Overlap energy of the core charge distribution: 0.00000554074590
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 824.99709670368497
Hartree energy: 1145.47089243719938
Exchange-correlation energy: -266.20227652569014
Total energy: -1101.03927678260948
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.039289563978627
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 1
TIME [fs] = 0.500000
CONSERVED QUANTITY [hartree] = -0.110076554067E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 24.32 24.32
ENERGY DRIFT PER ATOM [K] = -0.110545470386E+02 0.000000000000E+00
POTENTIAL ENERGY[hartree] = -0.110103928956E+04 -0.110103928956E+04
KINETIC ENERGY [hartree] = 0.273748891513E+00 0.273748891513E+00
TEMPERATURE [K] = 301.721 301.721
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00018187 -1101.0453213822 -1.10E+03
2 OT DIIS 0.15E+00 0.3 0.00012503 -1101.0480054191 -2.68E-03
3 OT DIIS 0.15E+00 0.3 0.00007517 -1101.0503828145 -2.38E-03
4 OT DIIS 0.15E+00 0.3 0.00005150 -1101.0514777106 -1.09E-03
5 OT DIIS 0.15E+00 0.3 0.00002882 -1101.0522243706 -7.47E-04
6 OT DIIS 0.15E+00 0.3 0.00001712 -1101.0524515284 -2.27E-04
7 OT DIIS 0.15E+00 0.3 0.00000972 -1101.0525297372 -7.82E-05
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -512.0000014194 -0.0000014194
Core density on regular grids: 511.9999999954 -0.0000000046
Total charge density on r-space grids: -0.0000014240
Total charge density g-space grids: -0.0000014240
Overlap energy of the core charge distribution: 0.00000508717620
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 823.99099498803469
Hartree energy: 1146.19319011612424
Exchange-correlation energy: -265.93172499002537
Total energy: -1101.05252973723964
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.052553905909690
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 2
TIME [fs] = 1.000000
CONSERVED QUANTITY [hartree] = -0.110076574941E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 2.80 13.56
ENERGY DRIFT PER ATOM [K] = -0.113978543047E+02 -0.569892715235E+01
POTENTIAL ENERGY[hartree] = -0.110105255391E+04 -0.110104592173E+04
KINETIC ENERGY [hartree] = 0.286804492826E+00 0.280276692169E+00
TEMPERATURE [K] = 316.110 308.915
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00016599 -1101.0673401808 -1.10E+03
2 OT DIIS 0.15E+00 0.3 0.00011755 -1101.0696106474 -2.27E-03
3 OT DIIS 0.15E+00 0.3 0.00007010 -1101.0718403938 -2.23E-03
4 OT DIIS 0.15E+00 0.3 0.00004686 -1101.0728159792 -9.76E-04
5 OT DIIS 0.15E+00 0.3 0.00002506 -1101.0734352745 -6.19E-04
6 OT DIIS 0.15E+00 0.3 0.00001526 -1101.0735929641 -1.58E-04
7 OT DIIS 0.15E+00 0.3 0.00000857 -1101.0736544803 -6.15E-05
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -512.0000013333 -0.0000013333
Core density on regular grids: 511.9999999979 -0.0000000021
Total charge density on r-space grids: -0.0000013354
Total charge density g-space grids: -0.0000013354
Overlap energy of the core charge distribution: 0.00000421676059
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 822.43891721583191
Hartree energy: 1147.30180931051723
Exchange-correlation energy: -265.50939028487670
Total energy: -1101.07365448031624
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.073673404310739
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 3
TIME [fs] = 1.500000
CONSERVED QUANTITY [hartree] = -0.110076623801E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 3.57 10.23
ENERGY DRIFT PER ATOM [K] = -0.122014228968E+02 -0.786642573382E+01
POTENTIAL ENERGY[hartree] = -0.110107367340E+04 -0.110105517229E+04
KINETIC ENERGY [hartree] = 0.307435398584E+00 0.289329594307E+00
TEMPERATURE [K] = 338.849 318.893
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00016900 -1101.0882815792 -1.10E+03
2 OT DIIS 0.15E+00 0.3 0.00012004 -1101.0906392120 -2.36E-03
3 OT DIIS 0.15E+00 0.3 0.00006991 -1101.0929761671 -2.34E-03
4 OT DIIS 0.15E+00 0.3 0.00004370 -1101.0939498196 -9.74E-04
5 OT DIIS 0.15E+00 0.3 0.00002172 -1101.0944515377 -5.02E-04
6 OT DIIS 0.15E+00 0.3 0.00001364 -1101.0945537971 -1.02E-04
7 OT DIIS 0.15E+00 0.3 0.00000750 -1101.0946004838 -4.67E-05
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -512.0000012177 -0.0000012177
Core density on regular grids: 512.0000000002 0.0000000002
Total charge density on r-space grids: -0.0000012176
Total charge density g-space grids: -0.0000012176
Overlap energy of the core charge distribution: 0.00000308048338
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 820.48664268915741
Hartree energy: 1148.70443612235522
Exchange-correlation energy: -264.98068743720762
Total energy: -1101.09460048376081
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.094614859847070
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 4
TIME [fs] = 2.000000
CONSERVED QUANTITY [hartree] = -0.110076681835E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 2.87 8.39
ENERGY DRIFT PER ATOM [K] = -0.131558935987E+02 -0.918879270005E+01
POTENTIAL ENERGY[hartree] = -0.110109461486E+04 -0.110106503293E+04
KINETIC ENERGY [hartree] = 0.327796508688E+00 0.298946322902E+00
TEMPERATURE [K] = 361.291 329.493
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00006426 -1101.1044110237 -1.10E+03
2 OT DIIS 0.15E+00 0.3 0.00005315 -1101.1047787984 -3.68E-04
3 OT DIIS 0.15E+00 0.3 0.00003232 -1101.1054483798 -6.70E-04
4 OT DIIS 0.15E+00 0.3 0.00002194 -1101.1057147872 -2.66E-04
5 OT DIIS 0.15E+00 0.3 0.00001212 -1101.1058730945 -1.58E-04
6 OT DIIS 0.15E+00 0.3 0.00000783 -1101.1059135973 -4.05E-05
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -512.0000010688 -0.0000010688
Core density on regular grids: 511.9999999989 -0.0000000011
Total charge density on r-space grids: -0.0000010699
Total charge density g-space grids: -0.0000010699
Overlap energy of the core charge distribution: 0.00000200945111
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 818.39013739174834
Hartree energy: 1150.21806252090187
Exchange-correlation energy: -264.40912058081909
Total energy: -1101.10591359726709
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.105932128854874
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 5
TIME [fs] = 2.500000
CONSERVED QUANTITY [hartree] = -0.110076715532E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 2.54 7.22
ENERGY DRIFT PER ATOM [K] = -0.137100845186E+02 -0.100930510638E+02
POTENTIAL ENERGY[hartree] = -0.110110593213E+04 -0.110107321277E+04
KINETIC ENERGY [hartree] = 0.338776813796E+00 0.306912421081E+00
TEMPERATURE [K] = 373.393 338.273
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00004706 -1101.1011339815 -1.10E+03
2 OT DIIS 0.15E+00 0.3 0.00003814 -1101.1013293809 -1.95E-04
3 OT DIIS 0.15E+00 0.3 0.00002079 -1101.1016568934 -3.28E-04
4 OT DIIS 0.15E+00 0.3 0.00001223 -1101.1017643462 -1.07E-04
5 OT DIIS 0.15E+00 0.3 0.00000730 -1101.1018023382 -3.80E-05
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -512.0000009008 -0.0000009008
Core density on regular grids: 511.9999999941 -0.0000000059
Total charge density on r-space grids: -0.0000009067
Total charge density g-space grids: -0.0000009067
Overlap energy of the core charge distribution: 0.00000123724779
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 816.35636953447317
Hartree energy: 1151.70037309177155
Exchange-correlation energy: -263.85355126311157
Total energy: -1101.10180233816845
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.101815178018569
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 6
TIME [fs] = 3.000000
CONSERVED QUANTITY [hartree] = -0.110076702437E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 2.24 6.39
ENERGY DRIFT PER ATOM [K] = -0.134947236850E+02 -0.106599965006E+02
POTENTIAL ENERGY[hartree] = -0.110110181518E+04 -0.110107797984E+04
KINETIC ENERGY [hartree] = 0.334790808494E+00 0.311558818983E+00
TEMPERATURE [K] = 369.000 343.394
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00004011 -1101.0829342810 -1.10E+03
2 OT DIIS 0.15E+00 0.3 0.00003295 -1101.0830775657 -1.43E-04
3 OT DIIS 0.15E+00 0.3 0.00001490 -1101.0833518754 -2.74E-04
4 OT DIIS 0.15E+00 0.3 0.00000897 -1101.0834071080 -5.52E-05
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -512.0000007415 -0.0000007415
Core density on regular grids: 511.9999999906 -0.0000000094
Total charge density on r-space grids: -0.0000007508
Total charge density g-space grids: -0.0000007508
Overlap energy of the core charge distribution: 0.00000077877949
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 814.58618751201902
Hartree energy: 1153.00177219566194
Exchange-correlation energy: -263.36637265589877
Total energy: -1101.08340710798802
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.083423184810044
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 7
TIME [fs] = 3.500000
CONSERVED QUANTITY [hartree] = -0.110076647588E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 1.96 5.76
ENERGY DRIFT PER ATOM [K] = -0.125926390563E+02 -0.109360882943E+02
POTENTIAL ENERGY[hartree] = -0.110108342318E+04 -0.110107875746E+04
KINETIC ENERGY [hartree] = 0.316947308491E+00 0.312328603199E+00
TEMPERATURE [K] = 349.333 344.242
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00003934 -1101.0575993375 -1.10E+03
2 OT DIIS 0.15E+00 0.3 0.00003220 -1101.0577372339 -1.38E-04
3 OT DIIS 0.15E+00 0.3 0.00001302 -1101.0580145435 -2.77E-04
4 OT DIIS 0.15E+00 0.3 0.00000937 -1101.0580508352 -3.63E-05
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -512.0000006088 -0.0000006088
Core density on regular grids: 511.9999999927 -0.0000000073
Total charge density on r-space grids: -0.0000006162
Total charge density g-space grids: -0.0000006162
Overlap energy of the core charge distribution: 0.00000054143077
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 813.21035139302171
Hartree energy: 1154.02258427293646
Exchange-correlation energy: -262.98599210403586
Total energy: -1101.05805083519635
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.058072647106655
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 8
TIME [fs] = 4.000000
CONSERVED QUANTITY [hartree] = -0.110076580471E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 1.93 5.28
ENERGY DRIFT PER ATOM [K] = -0.114888006115E+02 -0.110051773339E+02
POTENTIAL ENERGY[hartree] = -0.110105807265E+04 -0.110107617186E+04
KINETIC ENERGY [hartree] = 0.292267936072E+00 0.309821019808E+00
TEMPERATURE [K] = 322.132 341.479
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00004063 -1101.0348904328 -1.10E+03
2 OT DIIS 0.15E+00 0.3 0.00003307 -1101.0350368939 -1.46E-04
3 OT DIIS 0.15E+00 0.3 0.00001525 -1101.0353096358 -2.73E-04
4 OT DIIS 0.15E+00 0.3 0.00001093 -1101.0353590214 -4.94E-05
5 OT DIIS 0.15E+00 0.3 0.00000786 -1101.0353880728 -2.91E-05
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -512.0000004818 -0.0000004818
Core density on regular grids: 511.9999999968 -0.0000000032
Total charge density on r-space grids: -0.0000004851
Total charge density g-space grids: -0.0000004851
Overlap energy of the core charge distribution: 0.00000043858940
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 812.31303126912690
Hartree energy: 1154.69416749631273
Exchange-correlation energy: -262.73759233824444
Total energy: -1101.03538807276504
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.035410333149912
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 9
TIME [fs] = 4.500000
CONSERVED QUANTITY [hartree] = -0.110076529419E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 2.14 4.93
ENERGY DRIFT PER ATOM [K] = -0.106491645871E+02 -0.109656203621E+02
POTENTIAL ENERGY[hartree] = -0.110103541033E+04 -0.110107164280E+04
KINETIC ENERGY [hartree] = 0.270116144786E+00 0.305409367028E+00
TEMPERATURE [K] = 297.717 336.616
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00004272 -1101.0227185823 -1.10E+03
2 OT DIIS 0.15E+00 0.3 0.00003547 -1101.0228816341 -1.63E-04
3 OT DIIS 0.15E+00 0.3 0.00001954 -1101.0231905787 -3.09E-04
4 OT DIIS 0.15E+00 0.3 0.00001351 -1101.0232865832 -9.60E-05
5 OT DIIS 0.15E+00 0.3 0.00000909 -1101.0233423692 -5.58E-05
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -512.0000003316 -0.0000003316
Core density on regular grids: 511.9999999981 -0.0000000019
Total charge density on r-space grids: -0.0000003335
Total charge density g-space grids: -0.0000003335
Overlap energy of the core charge distribution: 0.00000042270337
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 811.91272338369799
Hartree energy: 1154.99784951708943
Exchange-correlation energy: -262.62892075412827
Total energy: -1101.02334236918682
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.023374986885301
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 10
TIME [fs] = 5.000000
CONSERVED QUANTITY [hartree] = -0.110076505584E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 2.09 4.65
ENERGY DRIFT PER ATOM [K] = -0.102571576729E+02 -0.108947740932E+02
POTENTIAL ENERGY[hartree] = -0.110102337499E+04 -0.110106681602E+04
KINETIC ENERGY [hartree] = 0.258319149916E+00 0.300700345316E+00
TEMPERATURE [K] = 284.714 331.426
*******************************************************************************
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 32 x 32 207618048 0.0% 100.0% 0.0%
flops 22 x 32 x 32 253755392 0.0% 100.0% 0.0%
flops 32 x 32 x 32 26877100032 0.0% 100.0% 0.0%
flops 209 x 32 x 209 42582335488 100.0% 0.0% 0.0%
flops 209 x 32 x 213 43397308416 100.0% 0.0% 0.0%
flops 213 x 32 x 209 43397308416 100.0% 0.0% 0.0%
flops 9 x 9 x 32 44168260608 0.0% 100.0% 0.0%
flops 213 x 32 x 213 44227878912 100.0% 0.0% 0.0%
flops 209 x 32 x 218 44416024576 100.0% 0.0% 0.0%
flops 218 x 32 x 209 44416024576 100.0% 0.0% 0.0%
flops 213 x 32 x 218 45266092032 100.0% 0.0% 0.0%
flops 218 x 32 x 213 45266092032 100.0% 0.0% 0.0%
flops 32 x 32 x 209 46131576832 0.0% 100.0% 0.0%
flops 218 x 32 x 218 46328676352 100.0% 0.0% 0.0%
flops 32 x 32 x 213 47014477824 0.0% 100.0% 0.0%
flops 32 x 32 x 218 48118104064 0.0% 100.0% 0.0%
flops 22 x 9 x 32 53835724800 0.0% 100.0% 0.0%
flops 9 x 22 x 32 53885500416 0.0% 100.0% 0.0%
flops 209 x 32 x 32 56760467456 0.0% 100.0% 0.0%
flops 213 x 32 x 32 57846792192 0.0% 100.0% 0.0%
flops 218 x 32 x 32 59204698112 0.0% 100.0% 0.0%
flops 22 x 22 x 32 67007283200 0.0% 100.0% 0.0%
flops 9 x 32 x 9 185405884416 0.0% 100.0% 0.0%
flops 22 x 32 x 9 227871249408 0.0% 100.0% 0.0%
flops 9 x 32 x 22 227871249408 0.0% 100.0% 0.0%
flops 22 x 32 x 22 279130931200 0.0% 100.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 21.2% 78.8% 0.0%
flops max/rank 20.325101E+09 20.9% 79.1% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 101210040 0.1% 99.9% 0.0%
number of processed stacks 3134624 4.4% 95.6% 0.0%
average stack size 1.0 33.7 0.0
marketing flops 2.107629E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 110.161920E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 7242048
MPI messages size (bytes):
total size 355.819487E+09
min size 0.000000E+00
max size 380.192000E+03
average size 49.132441E+03
MPI breakdown and total messages size (bytes):
size <= 128 2986104 0
128 < size <= 8192 1493448 12234326016
8192 < size <= 32768 0 0
32768 < size <= 131072 2138400 116785152000
131072 < size <= 4194304 624096 226802306368
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 106
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 158
MP_Bcast 3660 62803.
MP_Allreduce 22112 153.
MP_Sync 1482
MP_Alltoall 10760 81806325.
MP_ISendRecv 68068 3780.
MP_Wait 335638
MP_comm_split 50
MP_ISend 132796 27045.
MP_IRecv 132796 26624.
MP_Memory 91936
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 6.1, the CP2K developers group (2018).
CP2K is freely available from https://www.cp2k.org/ .
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
http://dx.doi.org/10.1002/9781118670712.ch8
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
http://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
http://dx.doi.org/10.1002/wcms.1159
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
http://dx.doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
http://dx.doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
http://dx.doi.org/10.1109/JPROC.2004.840301
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
http://dx.doi.org/10.1063/1.1543154
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
http://dx.doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
http://dx.doi.org/10.1080/002689797170220
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
http://dx.doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.144 0.175 46.973 46.978
qs_mol_dyn_low 1 2.0 0.012 0.016 46.466 46.474
qs_forces 11 3.9 0.004 0.006 45.632 45.664
qs_energies 11 4.9 0.005 0.007 43.506 43.543
scf_env_do_scf 11 5.9 0.001 0.002 37.864 37.867
scf_env_do_scf_inner_loop 108 6.5 0.006 0.030 34.673 34.679
velocity_verlet 10 3.0 0.004 0.005 25.217 25.227
dbcsr_multiply_generic 2286 12.5 0.091 0.098 19.506 19.846
mp_waitall_1 328234 15.4 15.851 17.288 15.851 17.288
multiply_cannon 2286 13.5 0.301 0.350 15.622 17.241
qs_scf_new_mos 108 7.5 0.001 0.001 15.880 16.149
qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.879 16.148
ot_scf_mini 108 9.5 0.004 0.005 15.345 15.607
multiply_cannon_metrocomm3 27432 14.5 0.066 0.078 12.957 14.664
rebuild_ks_matrix 119 8.3 0.001 0.002 14.145 14.332
qs_ks_build_kohn_sham_matrix 119 9.3 0.015 0.019 14.144 14.331
qs_ks_update_qs_env 119 7.6 0.001 0.001 12.457 12.632
sum_up_and_integrate 119 10.3 0.004 0.006 9.381 9.429
integrate_v_rspace 119 11.3 4.422 4.649 9.376 9.425
ot_mini 108 10.5 0.001 0.002 8.490 8.784
qs_rho_update_rho 119 7.7 0.001 0.001 8.519 8.526
calculate_rho_elec 119 8.7 3.566 3.692 8.519 8.526
rs_pw_transfer 974 11.9 0.012 0.014 7.651 7.807
qs_ot_get_derivative 108 11.5 0.001 0.001 4.582 4.833
mp_waitany 7404 13.9 4.256 4.652 4.256 4.652
density_rs2pw 119 9.7 0.005 0.005 4.267 4.422
potential_pw2rs 119 12.3 0.004 0.004 4.357 4.403
apply_preconditioner_dbcsr 119 12.6 0.000 0.001 3.982 4.142
apply_single 119 13.6 0.000 0.000 3.982 4.142
ot_diis_step 108 11.5 0.005 0.007 3.871 3.872
init_scf_loop 11 6.9 0.002 0.004 3.169 3.174
init_scf_run 11 5.9 0.000 0.001 2.939 2.941
scf_env_initial_rho_setup 11 6.9 0.001 0.001 2.938 2.940
make_m2s 4572 13.5 0.077 0.082 2.577 2.813
qs_ot_get_p 119 10.4 0.002 0.003 2.507 2.809
qs_energies_init_hamiltonians 11 5.9 0.004 0.005 2.542 2.574
make_images 4572 14.5 0.126 0.139 2.286 2.507
qs_env_update_s_mstruct 11 6.9 0.001 0.002 2.350 2.432
wfi_extrapolate 11 7.9 0.002 0.002 2.165 2.166
pw_transfer 1439 11.6 0.052 0.061 1.982 2.055
fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.910 1.983
rs_pw_transfer_RS2PW_140 130 11.5 0.222 0.292 1.785 1.953
rs_pw_transfer_PW2RS_140 130 13.9 0.346 0.445 1.811 1.941
mp_sum_l 10898 13.6 0.869 1.766 0.869 1.766
qs_create_task_list 11 7.9 0.000 0.001 1.735 1.754
generate_qs_task_list 11 8.9 0.039 0.055 1.735 1.753
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.737 1.753
distribute_tasks 11 9.9 0.012 0.014 1.696 1.715
multiply_cannon_multrec 27432 14.5 1.003 1.675 1.012 1.682
mp_alltoall_d11v 2141 13.8 1.317 1.671 1.317 1.671
qs_ot_get_derivative_diag 49 12.0 0.001 0.002 1.491 1.612
qs_ot_p2m_diag 50 11.0 0.005 0.009 1.561 1.572
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.394 1.527
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 1.502 1.505
create_local_tasks 11 10.9 0.004 0.005 1.497 1.498
mp_alltoall_l11v 11 11.9 1.451 1.486 1.451 1.486
prepare_preconditioner 11 7.9 0.000 0.000 1.433 1.461
make_preconditioner 11 8.9 0.000 0.002 1.433 1.461
rs_pw_transfer_PW2RS_50 119 14.3 0.169 0.205 1.163 1.454
make_full_inverse_cholesky 11 9.9 0.000 0.001 1.379 1.408
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.394 1.399
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.239 1.395
fft_wrap_pw1pw2_140 487 13.2 0.066 0.078 1.280 1.365
cp_fm_syevd 50 13.0 0.000 0.000 1.300 1.305
cp_fm_redistribute_end 50 14.0 1.174 1.245 1.182 1.252
fft3d_pb 487 14.2 0.343 0.463 1.138 1.215
rs_distribute_matrix 249 10.9 0.120 0.179 0.878 1.214
cp_fm_syevd_base 50 14.0 0.067 1.201 0.067 1.201
multiply_cannon_metrocomm1 27432 14.5 0.072 0.083 0.408 1.191
mp_allgather_i34 2286 14.5 0.359 1.180 0.359 1.180
make_images_data 4572 15.5 0.050 0.060 0.950 1.176
hybrid_alltoall_any 4725 16.4 0.045 0.135 0.842 1.090
make_images_sizes 4572 15.5 0.005 0.006 0.951 1.075
mp_alltoall_i44 4572 16.5 0.947 1.070 0.947 1.070
rs_pw_transfer_RS2PW_50 119 11.7 0.168 0.204 1.029 1.056
dbcsr_complete_redistribute 329 12.2 0.034 0.040 0.890 0.963
qs_ot_get_orbitals 108 10.5 0.000 0.001 0.892 0.927
mp_alltoall_z22v 1688 16.5 0.772 0.889 0.772 0.889
copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.746 0.835
mp_sum_dm 438 4.9 0.797 0.832 0.797 0.832
rs_pw_transfer_PW2RS_20 119 14.3 0.175 0.189 0.722 0.809
md_write_output 11 3.9 0.007 0.771 0.009 0.787
md_output 10 3.0 0.000 0.000 0.012 0.787
update_particle_set 20 4.0 0.000 0.000 0.773 0.785
mp_sum_d 4127 12.0 0.511 0.764 0.511 0.764
calculate_rho_core 11 7.9 0.010 0.013 0.610 0.708
cp_fm_cholesky_invert 11 10.9 0.661 0.676 0.661 0.676
rs_pw_transfer_RS2PW_20 119 11.7 0.072 0.075 0.665 0.670
make_basis_sm 11 9.8 0.002 0.002 0.637 0.641
fft3d_ps 714 15.0 0.043 0.086 0.602 0.633
calculate_dm_sparse 119 9.5 0.000 0.001 0.609 0.630
dbcsr_trace_a_b_d 1205 11.9 0.044 0.053 0.295 0.587
cube_transpose_2 606 15.1 0.029 0.036 0.451 0.550
calculate_first_density_matrix 1 7.0 0.001 0.002 0.536 0.538
transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.495 0.522
mp_alltoall_i22 627 13.8 0.272 0.469 0.272 0.469
mp_sync 1482 16.9 0.322 0.455 0.322 0.455
reorthogonalize_vectors 10 9.0 0.000 0.000 0.437 0.441
rs_grid_zero 736 11.5 0.426 0.438 0.426 0.438
ot_scf_init 11 7.9 0.001 0.002 0.406 0.409
fft_wrap_pw1pw2_50 238 14.0 0.008 0.014 0.361 0.396
cp_fm_cholesky_decompose 22 10.9 0.367 0.370 0.367 0.370
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.283 0.357
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.276 0.344
arnoldi_extremal 119 11.4 0.002 0.003 0.221 0.333
mp_isend_dv 58094 15.5 0.239 0.332 0.239 0.332
arnoldi_normal_ev 119 12.4 0.004 0.006 0.219 0.331
xz_to_yz 357 14.7 0.022 0.044 0.267 0.290
dbcsr_finalize 5792 13.4 0.020 0.024 0.223 0.288
cube_transpose_1 595 16.2 0.016 0.020 0.234 0.275
multiply_cannon_metrocomm2 25146 14.5 0.069 0.081 0.195 0.262
dbcsr_merge_all 4850 14.6 0.067 0.086 0.187 0.250
multiply_cannon_metrocomm4 25146 14.5 0.067 0.076 0.187 0.250
rs_pw_transfer_PW2RS_10 119 14.3 0.048 0.052 0.233 0.247
rs_pw_transfer_RS2PW_10 119 11.7 0.031 0.032 0.232 0.238
yz_to_xz 357 17.3 0.026 0.046 0.199 0.227
build_core_ppl_forces 11 5.9 0.142 0.220 0.142 0.220
qs_init_subsys 1 2.0 0.014 0.021 0.218 0.220
dbcsr_new_transposed 954 13.3 0.010 0.012 0.110 0.219
dbcsr_create_new 25907 14.8 0.115 0.124 0.194 0.206
build_core_hamiltonian_matrix 11 6.9 0.002 0.003 0.161 0.206
qs_env_setup 1 3.0 0.003 0.003 0.128 0.205
qs_env_rebuild_pw_env 23 5.3 0.001 0.002 0.119 0.201
pw_env_rebuild 1 5.0 0.006 0.009 0.117 0.201
dbcsr_redistribute 145 14.7 0.005 0.007 0.085 0.197
make_images_pack 4572 15.5 0.119 0.184 0.129 0.196
dbcsr_make_images_dense 3978 14.8 0.036 0.037 0.161 0.195
dbcsr_desymmetrize_deep 153 12.3 0.007 0.009 0.108 0.191
cp_gemm 81 9.0 0.000 0.000 0.183 0.189
cp_gemm_fm_gemm 81 10.0 0.000 0.001 0.183 0.189
cp_fm_gemm 81 11.0 0.182 0.189 0.182 0.189
integrate_v_core_rspace 11 7.9 0.005 0.007 0.171 0.187
create_qs_kind_set 1 2.0 0.000 0.001 0.082 0.184
read_qs_kind 2 3.0 0.027 0.031 0.081 0.184
arnoldi_init 119 13.4 0.002 0.003 0.065 0.173
fft_wrap_pw1pw2_20 238 14.0 0.002 0.005 0.152 0.172
dbcsr_make_dense_low 5837 15.5 0.032 0.033 0.124 0.168
parser_read_line 2733 4.0 0.001 0.001 0.054 0.167
parser_read_line_low 5 5.0 0.005 0.010 0.053 0.166
qs_vxc_create 119 10.3 0.003 0.004 0.130 0.166
xc_vxc_pw_create 119 11.3 0.009 0.011 0.127 0.162
broadcast_input_information 5 6.0 0.000 0.000 0.049 0.162
mp_bcast_i 105 3.0 0.043 0.157 0.043 0.157
cube_transpose_4 249 15.8 0.024 0.030 0.110 0.156
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.142 0.154
get_current_loads 132 11.9 0.032 0.049 0.120 0.148
qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.137 0.146
calculate_w_matrix_ot 11 6.9 0.001 0.001 0.137 0.146
mp_comm_dup 8 6.5 0.057 0.144 0.057 0.144
load_balance_distributed 22 10.9 0.003 0.020 0.123 0.140
calculate_ecore_overlap 22 5.9 0.001 0.001 0.083 0.137
mp_bcast_b 1737 13.6 0.074 0.135 0.074 0.135
mp_alltoall_l 143 12.8 0.086 0.124 0.086 0.124
qs_ot_p2m_taylor 69 11.7 0.001 0.001 0.117 0.123
make_dense_data 5837 16.5 0.063 0.094 0.077 0.120
external_control 118 7.2 0.001 0.025 0.060 0.119
init_qs_kind_set 1 3.0 0.000 0.000 0.069 0.118
init_qs_kind 2 4.0 0.001 0.001 0.069 0.118
build_core_ppl 11 7.9 0.080 0.118 0.080 0.118
init_orb_basis_set 2 5.0 0.000 0.001 0.068 0.117
build_subspace 119 13.4 0.006 0.008 0.115 0.117
init_cphi_and_sphi 2 6.0 0.068 0.116 0.068 0.116
compute_load_list 44 11.9 0.040 0.061 0.098 0.116
fft_wrap_pw1pw2_10 238 14.0 0.002 0.003 0.109 0.115
mp_isendrecv_dv 68068 14.0 0.079 0.114 0.079 0.114
mp_isend_dm3 4416 13.9 0.092 0.112 0.092 0.112
dbcsr_matrix_vector_mult 1669 14.0 0.010 0.011 0.087 0.111
buffer_matrices_ensure_size 4572 14.5 0.062 0.103 0.066 0.107
mp_cart_sub 313 13.3 0.094 0.099 0.094 0.099
mp_alltoall_i11v 1575 13.9 0.047 0.098 0.047 0.098
dbcsr_copy 2232 11.8 0.066 0.076 0.086 0.097
cube_transpose_3 238 14.5 0.028 0.036 0.073 0.094
cp_dbcsr_cholesky_decompose 11 12.9 0.047 0.051 0.079 0.093
build_overlap_matrix 22 6.9 0.059 0.075 0.069 0.087
mp_sum_iv 363 11.5 0.043 0.084 0.043 0.084
tree_to_linear_d 1073 14.6 0.044 0.081 0.044 0.081
build_core_ppnl_forces 11 5.9 0.068 0.079 0.068 0.079
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.052 0.076
dbcsr_make_dense 1859 13.9 0.008 0.009 0.060 0.075
xc_rho_set_and_dset_create 119 12.3 0.004 0.005 0.066 0.074
pw_copy 952 12.7 0.061 0.072 0.061 0.072
pw_gather_p 606 14.1 0.049 0.072 0.049 0.072
pw_poisson_solve 119 10.3 0.030 0.033 0.069 0.070
setup_buffer_matrices 4572 14.5 0.018 0.021 0.061 0.070
dbcsr_destroy 24818 14.1 0.036 0.039 0.061 0.068
mp_isend_zv 15708 17.0 0.027 0.068 0.027 0.068
build_kinetic_matrix 22 6.9 0.052 0.064 0.054 0.066
dbcsr_data_new 74959 15.5 0.044 0.051 0.055 0.066
dbcsr_special_finalize 4572 15.5 0.008 0.010 0.055 0.066
xc_functional_eval 119 13.3 0.057 0.065 0.057 0.065
dbcsr_add_d 1881 12.8 0.002 0.002 0.039 0.064
dbcsr_add_anytype 1881 13.8 0.012 0.019 0.038 0.062
dbcsr_make_undense 1859 13.9 0.028 0.036 0.050 0.062
mp_isend_iv 59392 15.5 0.048 0.061 0.048 0.061
mp_irecv_dv 58094 15.5 0.040 0.061 0.040 0.061
mp_sum_dv 6497 15.2 0.045 0.060 0.045 0.060
cp_fm_redistribute_start 50 14.0 0.045 0.047 0.051 0.059
dbcsr_data_release 139001 15.9 0.042 0.047 0.050 0.057
quick_finalize 5218 16.3 0.020 0.023 0.045 0.056
dbcsr_make_index_exist 25907 15.8 0.045 0.049 0.051 0.055
pw_scatter_p 595 15.2 0.037 0.055 0.037 0.055
dbcsr_iterator_start 32476 15.8 0.032 0.042 0.040 0.054
dbcsr_make_dists_dense 1989 13.8 0.035 0.042 0.043 0.052
evaluate_core_matrix_traces 119 8.3 0.000 0.001 0.048 0.052
calculate_atomic_block_dm 1 8.0 0.008 0.016 0.050 0.051
calculate_ptrace_kp 238 9.3 0.001 0.001 0.048 0.051
Gram_Schmidt_ortho_d 1550 14.0 0.002 0.004 0.015 0.047
dbcsr_data_copy_aa2 2816 14.8 0.035 0.046 0.035 0.046
topology_control 1 2.0 0.006 0.008 0.033 0.045
merge_index 4850 15.6 0.033 0.044 0.033 0.044
dbcsr_col_vec_to_rep_row 1669 15.0 0.006 0.008 0.031 0.042
dbcsr_mm_multrec_init 2286 14.5 0.003 0.004 0.040 0.042
cp_fm_triangular_multiply 11 10.8 0.036 0.041 0.036 0.041
mp_bcast_dv 1719 16.0 0.020 0.040 0.020 0.040
dbcsr_cholesky_invert 11 12.9 0.018 0.019 0.039 0.039
dbcsr_make_untransposed_blocks 2729 13.4 0.028 0.032 0.036 0.039
cp_fm_upper_to_full 22 12.4 0.024 0.039 0.024 0.039
dbcsr_mm_csr_init 2286 15.5 0.030 0.032 0.037 0.039
dbcsr_iterator_stop 32476 15.8 0.023 0.030 0.028 0.036
mp_sum_b 4011 13.8 0.033 0.035 0.033 0.035
rot_ana 1 3.0 0.001 0.001 0.023 0.035
diamat_all 1 4.0 0.022 0.034 0.022 0.034
mp_irecv_iv 59392 15.5 0.023 0.031 0.023 0.031
compute_evals 119 13.4 0.025 0.029 0.025 0.029
pw_grid_setup 4 6.0 0.001 0.002 0.029 0.029
pw_grid_setup_internal 4 7.0 0.002 0.003 0.028 0.029
pw_axpy 595 10.6 0.025 0.029 0.025 0.029
dbcsr_sort_indices 11820 16.0 0.020 0.028 0.020 0.028
build_core_ppnl 11 7.9 0.024 0.027 0.024 0.027
load_balance_replicated 11 10.9 0.001 0.002 0.026 0.027
optimize_load_list 22 11.9 0.001 0.002 0.021 0.026
dbcsr_distribution_new 12473 14.0 0.021 0.024 0.021 0.024
dbcsr_switch_data_area 14577 16.2 0.012 0.012 0.022 0.024
connectivity_control 1 3.0 0.003 0.004 0.017 0.023
build_qs_neighbor_lists 11 6.9 0.003 0.004 0.020 0.023
calculate_atom 2 9.0 0.000 0.000 0.016 0.023
calculate_atom_restricted 2 10.0 0.015 0.022 0.016 0.023
dbcsr_make_index_list 4572 14.5 0.018 0.021 0.018 0.021
mp_allocate_d 26468 16.7 0.016 0.021 0.016 0.021
compute_max_radius 1 6.0 0.019 0.020 0.019 0.020
dbcsr_work_create 10048 14.6 0.013 0.014 0.017 0.019
setup_rec_index_2d 4572 14.5 0.016 0.018 0.016 0.018
mp_cart_create 158 13.2 0.013 0.018 0.013 0.018
mp_irecv_dm3 4416 13.9 0.008 0.017 0.008 0.017
dbcsr_mm_multrec_finalize 2286 15.5 0.006 0.007 0.009 0.017
mp_sum_root_iv 22 12.9 0.008 0.017 0.008 0.017
dbcsr_set 4172 14.9 0.003 0.004 0.014 0.016
write_trajectory 44 4.9 0.001 0.008 0.001 0.016
get_fft_scratch 1202 15.6 0.008 0.010 0.013 0.015
dbcsr_work_destroy_all 10048 15.5 0.010 0.011 0.013 0.014
topology_generate_bond 1 4.0 0.000 0.000 0.011 0.014
dbcsr_add_wm_from_matrix 443 12.9 0.001 0.001 0.012 0.014
mp_max_i 376 1.7 0.006 0.014 0.006 0.014
mp_deallocate_d 26468 16.7 0.012 0.014 0.012 0.014
dbcsr_finalize_lib 1 2.0 0.007 0.008 0.011 0.014
dbcsr_zero 4270 15.8 0.011 0.013 0.011 0.013
copy_fm_to_dbcsr_bc 176 12.2 0.005 0.005 0.012 0.013
pw_zero 119 10.7 0.011 0.013 0.011 0.013
mp_comm_free 529 13.0 0.007 0.012 0.007 0.012
mp_bcast_i3 22 12.9 0.008 0.012 0.008 0.012
dbcsr_fill_wm_from_matrix 443 13.9 0.009 0.011 0.010 0.012
dbcsr_reserve_blocks 740 14.3 0.009 0.010 0.011 0.012
dbcsr_iterator_seek 32476 16.8 0.009 0.012 0.009 0.012
dbcsr_mm_sched_finalize 2286 16.5 0.003 0.012 0.003 0.012
cp_dbcsr_alloc_block_from_nbl 88 7.7 0.003 0.004 0.010 0.011
qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.004 0.011
pw_grid_remap 4 8.0 0.001 0.001 0.008 0.010
mp_sum_im3 4 9.0 0.007 0.010 0.007 0.010
create_fast_row_vec_access 1669 15.0 0.002 0.002 0.009 0.010
rs_grid_create_descriptor 4 6.0 0.002 0.002 0.004 0.009
mp_deallocate_i 19638 16.6 0.007 0.009 0.007 0.009
atom_int_setup 2 9.0 0.005 0.009 0.005 0.009
mp_maxloc_dv 1123 1.0 0.008 0.009 0.008 0.009
scf_post_calculation_gpw 11 5.9 0.002 0.003 0.005 0.009
dbcsr_matrix_vector_mult_local 1669 15.0 0.004 0.005 0.007 0.009
mp_comm_split 50 15.0 0.005 0.008 0.006 0.008
topology_generate_bond_3 1 5.0 0.001 0.001 0.006 0.008
create_fast_col_vec_access 1669 15.0 0.001 0.001 0.008 0.008
create_fast_row_vec_access_d 1669 16.0 0.004 0.005 0.007 0.008
dbcsr_get_local_rows 4145 14.1 0.007 0.008 0.007 0.008
mp_allocate_i 19638 16.9 0.007 0.008 0.007 0.008
dbcsr_make_dbcsr_index 12002 16.2 0.007 0.008 0.007 0.008
write_particle_coordinates 11 5.9 0.000 0.008 0.000 0.008
build_neighbor_lists_sac_ppl 11 7.9 0.007 0.008 0.007 0.008
mp_irecv_zv 15708 17.0 0.003 0.007 0.003 0.007
build_fist_neighbor_lists 1 6.0 0.002 0.002 0.006 0.007
mp_bcast_av 561 1.0 0.003 0.004 0.006 0.007
create_fast_col_vec_access_d 1669 16.0 0.003 0.004 0.006 0.007
mp_allgather_l 143 12.8 0.005 0.007 0.005 0.007
dbcsr_get_local_cols 4145 14.1 0.006 0.007 0.006 0.007
pw_grid_distribute 4 8.0 0.002 0.003 0.006 0.007
mp_max_l 22 2.0 0.003 0.007 0.003 0.007
pw_grid_sort 4 8.0 0.002 0.003 0.004 0.007
dbcsr_gershgorin_norm 48 11.0 0.000 0.001 0.005 0.006
dbcsr_reserve_all_blocks 652 14.1 0.001 0.002 0.006 0.006
topology_connectivity_pack 1 3.0 0.000 0.000 0.005 0.006
write_restart 10 4.0 0.000 0.005 0.004 0.006
transpose_index_local 954 14.3 0.003 0.004 0.004 0.006
mp_bcast_am 5 7.0 0.005 0.005 0.006 0.006
mp_bcast_iv 37 4.2 0.003 0.006 0.003 0.006
dbcsr_get_data_size_used 5476 14.6 0.005 0.006 0.005 0.006
DGKS_ortho_d 1550 14.0 0.001 0.002 0.005 0.006
update_input 1 5.0 0.001 0.002 0.004 0.005
create_col_vec_from_matrix 238 13.4 0.001 0.001 0.004 0.005
fill_hash_tables 2286 16.5 0.004 0.005 0.004 0.005
cp_fm_create 325 11.8 0.004 0.005 0.004 0.005
mp_sum_im 55 9.7 0.003 0.005 0.003 0.005
copy_dbcsr_to_fm_bc 153 12.3 0.004 0.004 0.004 0.005
dbcsr_index_prune_deleted 3978 15.8 0.004 0.005 0.004 0.005
build_neighbor_lists 1 7.0 0.003 0.004 0.004 0.005
mp_sum_i 15 6.7 0.002 0.005 0.002 0.005
restraint_control 11 3.9 0.001 0.001 0.003 0.005
cp_fm_init_random 1 8.0 0.003 0.004 0.003 0.004
write_available_results 11 6.9 0.000 0.001 0.003 0.004
qs_env_rebuild_rho 11 7.9 0.000 0.001 0.003 0.004
fft3d_s 1 2.0 0.001 0.001 0.003 0.004
dbcsr_scale_anytype 2109 14.8 0.002 0.003 0.003 0.004
atom_ppint_setup 2 9.0 0.002 0.003 0.003 0.004
setup_velocities 1 3.0 0.001 0.001 0.003 0.004
mp_bcast_im 120 14.3 0.003 0.004 0.003 0.004
build_neighbor_lists_sap_ppnl 11 7.9 0.004 0.004 0.004 0.004
dbcsr_scale_d 228 13.5 0.000 0.000 0.003 0.004
qs_scf_print_scf_summary 11 7.9 0.000 0.004 0.000 0.004
balance_global_list 22 12.9 0.000 0.004 0.000 0.004
mpools_rebuild_fm_pools 1 4.0 0.002 0.003 0.003 0.004
sort_shells 4 9.0 0.002 0.004 0.002 0.004
qs_rho_rebuild 11 8.9 0.001 0.002 0.003 0.004
init_interaction_radii 1 3.0 0.003 0.004 0.003 0.004
dbcsr_make_index_local_row 4572 14.5 0.003 0.004 0.003 0.004
topology_generate_bond_4 1 5.0 0.002 0.003 0.003 0.004
dbcsr_copy_into_existing 22 7.9 0.003 0.003 0.003 0.004
dbcsr_scale_by_vector_anytype 208 11.2 0.002 0.003 0.003 0.003
wfs_update 11 5.9 0.001 0.001 0.003 0.003
mp_environ_c 1205 15.6 0.003 0.003 0.003 0.003
qs_scf_ensure_mos 11 5.9 0.002 0.003 0.003 0.003
mp_sum_partial_im 22 12.9 0.003 0.003 0.003 0.003
build_neighbor_lists_sab_orb 11 7.9 0.003 0.003 0.003 0.003
coordinate_control 1 3.0 0.000 0.000 0.003 0.003
coordinate_control_READ_COORDI 1 4.0 0.000 0.001 0.003 0.003
mp_comm_compare 717 15.9 0.002 0.003 0.002 0.003
distribute_molecules_2d 1 4.0 0.002 0.003 0.002 0.003
mp_rank_compare 714 16.0 0.002 0.003 0.002 0.003
initialize_velocities 1 4.0 0.002 0.003 0.002 0.003
dbcsr_mm_sched_init 2286 16.5 0.002 0.002 0.003 0.003
make_full_kinetic 11 9.9 0.000 0.000 0.002 0.003
cleanup_scf_loop 11 7.9 0.001 0.002 0.002 0.003
read_atoms_input 1 5.0 0.002 0.003 0.002 0.003
update_subsys 1 6.0 0.001 0.002 0.002 0.003
pw_pool_give_back_pw 2867 12.0 0.002 0.003 0.002 0.003
topology_coordinate_pack 1 3.0 0.000 0.000 0.002 0.003
create_replicated_col_vec_from 119 13.4 0.000 0.001 0.002 0.003
write_mo_free_results 11 7.9 0.001 0.002 0.002 0.003
pw_pool_create_pw 2416 11.8 0.002 0.002 0.002 0.003
read_qs_section 1 3.0 0.002 0.002 0.002 0.002
connectivity_control_check_ele 1 4.0 0.002 0.002 0.002 0.002
dbcsr_add_on_diag 138 12.7 0.000 0.001 0.002 0.002
build_neighbor_lists_sab_all 11 7.9 0.002 0.002 0.002 0.002
dbcsr_hadamard_product 98 13.0 0.001 0.002 0.002 0.002
create_replicated_row_vec_from 119 13.4 0.000 0.000 0.002 0.002
mp_environ_l 1960 15.1 0.002 0.002 0.002 0.002
mp_alltoall_i 3 15.0 0.001 0.002 0.001 0.002
create_destination_list 22 11.9 0.002 0.002 0.002 0.002
qs_scf_loop_print 108 7.5 0.002 0.002 0.002 0.002
pw_grid_assign 4 8.0 0.001 0.001 0.002 0.002
topology_generate_molecule 1 4.0 0.001 0.001 0.001 0.002
mp_sum_lv 32 3.6 0.001 0.002 0.001 0.002
pw_scale 119 10.3 0.001 0.002 0.001 0.002
mp_max_r 1 3.0 0.000 0.002 0.000 0.002
build_neighbor_lists_sab_core 11 7.9 0.001 0.002 0.001 0.002
dbcsr_get_global_row_map 2286 13.5 0.001 0.002 0.001 0.002
topology_constraint_pack 1 3.0 0.000 0.000 0.001 0.002
dbcsr_mempool_clear 458 13.4 0.001 0.001 0.001 0.001
write_mo_set_to_restart 108 7.5 0.001 0.001 0.001 0.001
write_mo_dependent_results 11 7.9 0.001 0.001 0.001 0.001
ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001
mp_cart_rank 987 15.0 0.001 0.001 0.001 0.001
distribute_molecules_1d 1 3.0 0.001 0.001 0.001 0.001
dbcsr_get_global_col_map 2286 13.5 0.001 0.001 0.001 0.001
scf_c_create 1 3.0 0.001 0.001 0.001 0.001
ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001
topology_generate_bond_2 1 5.0 0.001 0.001 0.001 0.001
init_cube_info 4 6.0 0.001 0.001 0.001 0.001
update_motion 1 6.0 0.000 0.000 0.001 0.001
scf_env_release 3 4.0 0.000 0.001 0.000 0.001
atom2d_build 11 7.9 0.001 0.001 0.001 0.001
sg_erf 5 10.0 0.001 0.001 0.001 0.001
scf_c_write_parameters 1 3.0 0.000 0.001 0.000 0.001
calculate_atom_vxc_lda 12 11.0 0.001 0.001 0.001 0.001
pw_poisson_rebuild 119 11.3 0.001 0.001 0.001 0.001
section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001
release_fast_vec_access 3338 15.0 0.001 0.001 0.001 0.001
write_qs_control 1 3.0 0.001 0.001 0.001 0.001
qs_scf_post_charges 11 6.9 0.000 0.001 0.001 0.001
qs_energies_properties 11 5.9 0.000 0.001 0.000 0.001
topology_generate_bond_6 1 5.0 0.001 0.001 0.001 0.001
topology_coordinate_pack_1 1 4.0 0.001 0.001 0.001 0.001
set_mo_occupation_1 120 9.4 0.000 0.001 0.000 0.001
topology_connectivity_pack_1 1 4.0 0.001 0.001 0.001 0.001
update_motion_AVERAGES 1 7.0 0.000 0.001 0.000 0.001
check_generate_mol 1 6.0 0.000 0.001 0.000 0.001
topology_coordinate_pack_7a 1 4.0 0.000 0.001 0.000 0.001
topology_connectivity_pack_13 1 4.0 0.000 0.001 0.000 0.001
write_structure_data 12 4.8 0.000 0.001 0.000 0.001
create_local_fixd_list 11 4.9 0.001 0.001 0.001 0.001
topology_connectivity_pack_10 1 4.0 0.000 0.001 0.000 0.001
topology_connectivity_pack_11 1 4.0 0.000 0.001 0.000 0.001
compute_averages 10 5.0 0.000 0.001 0.000 0.001
mp_dims_create 4 9.0 0.000 0.001 0.000 0.001
cp_fm_to_fm_matrix 21 7.9 0.000 0.001 0.000 0.001
dbcsr_mm_hostdrv_init 2286 17.5 0.001 0.001 0.001 0.001
rs_grid_create 26 9.3 0.000 0.001 0.000 0.001
pw_poisson_set 1 6.0 0.000 0.001 0.000 0.001
mp_min_lv 4 8.0 0.001 0.001 0.001 0.001
topology_connectivity_pack_14 1 4.0 0.000 0.001 0.000 0.001
contract2 15 10.0 0.000 0.001 0.000 0.001
mp_max_d 1 1.0 0.000 0.001 0.000 0.001
mp_sum_r 1 3.0 0.000 0.001 0.000 0.001
topology_connectivity_pack_6 1 4.0 0.000 0.001 0.000 0.001
topology_generate_bond_1 1 5.0 0.000 0.001 0.000 0.001
topology_connectivity_pack_5 1 4.0 0.000 0.001 0.000 0.001
qs_efield_local_operator 119 10.3 0.000 0.001 0.000 0.001
make_basic_distribution 1 5.0 0.000 0.001 0.000 0.001
mp_cart_coords 1008 11.6 0.000 0.001 0.000 0.001
topology_generate_onfo 1 4.0 0.000 0.001 0.000 0.001
topology_generate_molecule_PAR 1 5.0 0.000 0.001 0.000 0.001
mp_max_lv 4 8.0 0.000 0.001 0.000 0.001
calculate_ecore_efield 22 5.9 0.000 0.001 0.000 0.001
qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.001
qs_scf_post_ps_implicit 11 8.9 0.000 0.001 0.000 0.001
topology_constraint_pack_2 1 4.0 0.000 0.000 0.000 0.000
dump_info_core_hamiltonian 22 6.9 0.000 0.000 0.000 0.000
atom_relint_setup 2 9.0 0.000 0.000 0.000 0.000
topology_connectivity_pack_13_ 1 4.0 0.000 0.000 0.000 0.000
topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000
kpoint_initialize 1 2.0 0.000 0.000 0.000 0.000
cp_ddapc_init 11 7.9 0.000 0.000 0.000 0.000
create_grid_atom 2 9.0 0.000 0.000 0.000 0.000
scf_c_read_parameters 1 3.0 0.000 0.000 0.000 0.000
topology_coordinate_pack_89 1 4.0 0.000 0.000 0.000 0.000
topology_constraint_pack_6 1 4.0 0.000 0.000 0.000 0.000
wfn_mix 11 6.9 0.000 0.000 0.000 0.000
cp_fm_release 330 11.5 0.000 0.000 0.000 0.000
external_read_density 11 6.9 0.000 0.000 0.000 0.000
fix_atom_control 11 3.9 0.000 0.000 0.000 0.000
scf_env_create 1 5.0 0.000 0.000 0.000 0.000
topology_muc 1 4.0 0.000 0.000 0.000 0.000
qs_efield_berry_phase 119 10.3 0.000 0.000 0.000 0.000
resp_fit 11 7.9 0.000 0.000 0.000 0.000
pw_create 382 12.9 0.000 0.000 0.000 0.000
update_motion_COUNTERS 1 7.0 0.000 0.000 0.000 0.000
dbcsr_verify_matrix 22 9.9 0.000 0.000 0.000 0.000
topology_coordinate_pack_2 1 4.0 0.000 0.000 0.000 0.000
topology_connectivity_pack_4 1 4.0 0.000 0.000 0.000 0.000
sort_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000
add_external_potential 11 3.9 0.000 0.000 0.000 0.000
external_c_potential 22 5.9 0.000 0.000 0.000 0.000
initialize_cascade 1 4.0 0.000 0.000 0.000 0.000
cp_fm_scale_and_add 24 9.0 0.000 0.000 0.000 0.000
topology_connectivity_pack_12 1 4.0 0.000 0.000 0.000 0.000
metadyn_read 1 2.0 0.000 0.000 0.000 0.000
fist_neighbor_init 1 8.0 0.000 0.000 0.000 0.000
write_molecule_kind_set 1 3.0 0.000 0.000 0.000 0.000
topology_constraint_pack_7 1 4.0 0.000 0.000 0.000 0.000
topology_connectivity_pack_3 1 4.0 0.000 0.000 0.000 0.000
write_symmetry 1 3.0 0.000 0.000 0.000 0.000
topology_constraint_pack_5 1 4.0 0.000 0.000 0.000 0.000
ps_implicit_release 1 2.0 0.000 0.000 0.000 0.000
read_topology_section 1 3.0 0.000 0.000 0.000 0.000
topology_connectivity_pack_12_ 1 4.0 0.000 0.000 0.000 0.000
read_binary_coordinates 1 3.0 0.000 0.000 0.000 0.000
topology_coordinate_pack_5 1 4.0 0.000 0.000 0.000 0.000
topology_constraint_pack_3 1 4.0 0.000 0.000 0.000 0.000
qs_ks_did_change 130 7.7 0.000 0.000 0.000 0.000
mp_min_rv 1 3.0 0.000 0.000 0.000 0.000
destroy_preconditioner 1 3.0 0.000 0.000 0.000 0.000
transport_current 11 9.9 0.000 0.000 0.000 0.000
mp_max_rv 1 3.0 0.000 0.000 0.000 0.000
temperature_control 10 3.0 0.000 0.000 0.000 0.000
write_s_matrix_csr 11 8.9 0.000 0.000 0.000 0.000
write_mos_molden 11 8.9 0.000 0.000 0.000 0.000
write_ks_matrix_csr 11 8.9 0.000 0.000 0.000 0.000
write_dm_binary_restart 11 8.9 0.000 0.000 0.000 0.000
dbcsr_filter_anytype 163 9.7 0.000 0.000 0.000 0.000
calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000
remove_restart_info 1 2.0 0.000 0.000 0.000 0.000
comvel_control 10 3.0 0.000 0.000 0.000 0.000
free_energy_evaluate 10 3.0 0.000 0.000 0.000 0.000
write_adjacency_matrix 11 8.9 0.000 0.000 0.000 0.000
cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000
pw_grid_allocate 4 8.0 0.000 0.000 0.000 0.000
qs_scf_post_moments 11 6.9 0.000 0.000 0.000 0.000
topology_coordinate_pack_11 1 4.0 0.000 0.000 0.000 0.000
qs_scf_post_efg 11 6.9 0.000 0.000 0.000 0.000
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2019-07-22 09:00:47.904
***** ** *** *** ** PROGRAM RAN ON r1i5n28
** **** ****** PROGRAM RAN BY s1887443
***** ** ** ** ** PROGRAM PROCESS ID 61472
**** ** ******* ** PROGRAM STOPPED IN /lustre/home/d167/s1887443/scc/cp2k/e
xperiments/test-impi/core
-------------- next part --------------
/lustre/home/d167/s1887443/intel/compilers_and_libraries_2019.3.199/linux/compiler/lib/intel64:/lustre/home/d167/s1887443/intel/compilers_and_libraries_2019.3.199/linux/mkl/lib/intel64:/opt/hpe/hpc/mpt/mpt-2.16/lib:/lustre/home/d167/s1887443/lib:/lustre/home/d167/s1887443/lib:/lustre/sw/gcc/8.2.0/lib64:/lustre/sw/gcc/8.2.0/lib
To run an OMP code:
mpiexec_mpt -np [#procs] dplace -p place.txt [myexe]
Placement file 'place.txt':
fork skip=0 exact cpu=0-71:1
DBCSR| Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2019-07-21 09:55:36.120
***** ** *** *** ** PROGRAM STARTED ON r1i3n0
** **** ****** PROGRAM STARTED BY s1887443
***** ** ** ** ** PROGRAM PROCESS ID 68882
**** ** ******* ** PROGRAM STARTED IN /lustre/home/d167/s1887443/scc/cp2k/e
xperiments/test
CP2K| version string: CP2K version 6.1
CP2K| source code revision number: svn:18464
CP2K| cp2kflags: omp libint fftw3 parallel mpi3 scalapack xsmm has_no_mpi_mod l
CP2K| ibderiv_max_am1=6 libint_max_am=7 max_contr=4 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Sun Jul 21 09:03:40 BST 2019
CP2K| Program compiled on cirrus-login2
CP2K| Program compiled for broadwell-o2-libs-mpt
CP2K| Data directory path /lustre/home/d167/s1887443/scc/cp2k/data
CP2K| Input file name H2O-64.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name GTH_BASIS_SETS
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-64
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type MD
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 144
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2695 v4 @ 2.10GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 263773804 263773804 263773884 263773864
MEMORY| MemFree 249644008 249644008 254804304 252990505
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 6940300 680168 6940300 3806766
MEMORY| Slab 2750904 936260 4936004 2530004
MEMORY| SReclaimable 374912 160520 1143136 582590
MEMORY| MemLikelyFree 256959220 255517068 258551076 257379861
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2018) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 192
- Shell sets: 384
- Shells: 1152
- Primitive Cartesian functions: 1344
- Cartesian basis functions: 2688
- Spherical basis functions: 2560
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVE
MD| Number of Time Steps 10
MD| Time Step [fs] 0.50
MD| Temperature [K] 300.00
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 H2O-64-pos-1.xyz
MD| Velocities 1 H2O-64-vel-1.xyz
MD| Energies 1 H2O-64-1.ener
MD| Dump 20 H2O-64-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.174175353E+09 0.187507692E+09 0.199545123E+09
ROT| X -0.734964520 0.242599134 0.633224142
ROT| Y -0.044883650 0.914361712 -0.402402930
ROT| Z -0.676618513 -0.324173287 -0.661134682
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 192
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 573
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
************************** Velocities initialization **************************
Initial Temperature 300.00 K
COM velocity: -0.000000000000 -0.000000000000 -0.000000000000
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.3 0.01332027 -1059.3825079557 -1.06E+03
2 OT DIIS 0.15E+00 0.3 0.00868183 -1073.0837973670 -1.37E+01
3 OT DIIS 0.15E+00 0.3 0.00608177 -1082.3329449393 -9.25E+00
4 OT DIIS 0.15E+00 0.2 0.00420419 -1088.9991944739 -6.67E+00
5 OT DIIS 0.15E+00 0.2 0.00319228 -1092.5975694249 -3.60E+00
6 OT DIIS 0.15E+00 0.2 0.00242089 -1095.2728736089 -2.68E+00
7 OT DIIS 0.15E+00 0.2 0.00180823 -1097.1827110188 -1.91E+00
8 OT DIIS 0.15E+00 0.2 0.00136563 -1098.4047633189 -1.22E+00
9 OT DIIS 0.15E+00 0.2 0.00107154 -1099.0957253931 -6.91E-01
10 OT DIIS 0.15E+00 0.2 0.00085958 -1099.5568478897 -4.61E-01
11 OT DIIS 0.15E+00 0.2 0.00070902 -1099.8674344588 -3.11E-01
12 OT DIIS 0.15E+00 0.2 0.00059349 -1100.0778291172 -2.10E-01
13 OT DIIS 0.15E+00 0.2 0.00050949 -1100.2324062136 -1.55E-01
14 OT DIIS 0.15E+00 0.2 0.00044833 -1100.3361495732 -1.04E-01
15 OT DIIS 0.15E+00 0.2 0.00039690 -1100.4341573205 -9.80E-02
16 OT DIIS 0.15E+00 0.2 0.00035862 -1100.5038829257 -6.97E-02
17 OT DIIS 0.15E+00 0.3 0.00034534 -1100.5572959989 -5.34E-02
18 OT DIIS 0.15E+00 0.2 0.00034139 -1100.5793052943 -2.20E-02
19 OT DIIS 0.15E+00 0.2 0.00033463 -1100.5947747725 -1.55E-02
20 OT SD 0.15E+00 0.2 0.00033658 -1100.6056260666 -1.09E-02
21 OT DIIS 0.15E+00 0.2 0.00033500 -1100.6167319763 -1.11E-02
22 OT DIIS 0.15E+00 0.2 0.00032752 -1100.6181772877 -1.45E-03
23 OT DIIS 0.15E+00 0.2 0.00032184 -1100.6243788064 -6.20E-03
24 OT DIIS 0.15E+00 0.2 0.00030944 -1100.6371111614 -1.27E-02
25 OT SD 0.15E+00 0.2 0.00030022 -1100.6455945048 -8.48E-03
26 OT DIIS 0.15E+00 0.2 0.00029911 -1100.6544335251 -8.84E-03
27 OT DIIS 0.15E+00 0.2 0.00028894 -1100.6591662825 -4.73E-03
28 OT SD 0.15E+00 0.2 0.00028473 -1100.6665469324 -7.38E-03
29 OT SD 0.15E+00 0.2 0.00028442 -1100.6745080801 -7.96E-03
30 OT SD 0.15E+00 0.2 0.00028480 -1100.6824637367 -7.96E-03
31 OT SD 0.15E+00 0.2 0.00028544 -1100.6904451527 -7.98E-03
32 OT DIIS 0.15E+00 0.2 0.00028617 -1100.6984643086 -8.02E-03
33 OT SD 0.15E+00 0.2 0.00033212 -1100.7435639636 -4.51E-02
34 OT SD 0.15E+00 0.2 0.00031463 -1100.7540641968 -1.05E-02
35 OT SD 0.15E+00 0.2 0.00030588 -1100.7636402128 -9.58E-03
36 OT SD 0.15E+00 0.2 0.00030057 -1100.7727489685 -9.11E-03
37 OT SD 0.15E+00 0.2 0.00029679 -1100.7815697671 -8.82E-03
38 OT SD 0.15E+00 0.2 0.00029367 -1100.7901809979 -8.61E-03
39 OT DIIS 0.15E+00 0.2 0.00029082 -1100.7986166935 -8.44E-03
40 OT SD 0.15E+00 0.2 0.00016832 -1100.9875398761 -1.89E-01
41 OT DIIS 0.15E+00 0.2 0.00014749 -1100.9901042384 -2.56E-03
42 OT DIIS 0.15E+00 0.2 0.00023359 -1100.9860270223 4.08E-03
43 OT DIIS 0.15E+00 0.2 0.00017591 -1100.9988969361 -1.29E-02
44 OT DIIS 0.15E+00 0.2 0.00022226 -1101.0010831345 -2.19E-03
45 OT DIIS 0.15E+00 0.2 0.00015342 -1101.0160500106 -1.50E-02
46 OT DIIS 0.15E+00 0.2 0.00005874 -1101.0255699553 -9.52E-03
47 OT DIIS 0.15E+00 0.2 0.00007360 -1101.0255460653 2.39E-05
48 OT DIIS 0.15E+00 0.2 0.00005773 -1101.0267774768 -1.23E-03
49 OT DIIS 0.15E+00 0.2 0.00005383 -1101.0275719804 -7.95E-04
50 OT DIIS 0.15E+00 0.2 0.00004287 -1101.0287889096 -1.22E-03
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: -512.0000015472 -0.0000015472
Core density on regular grids: 512.0000000045 0.0000000045
Total charge density on r-space grids: -0.0000015427
Total charge density g-space grids: -0.0000015427
Overlap energy of the core charge distribution: 0.00000562599749
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 825.29378519462080
Hartree energy: 1145.26167274434601
Exchange-correlation energy: -266.27925753606439
Total energy: -1101.02878890964985
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.031006970588351
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.110103100697E+04
INITIAL KINETIC ENERGY[hartree] = 0.272187778755E+00
INITIAL TEMPERATURE[K] = 300.000
INITIAL VOLUME[bohr^3] = 0.129095421321E+05
INITIAL CELL LNTHS[bohr] = 0.2345868E+02 0.2345868E+02 0.2345868E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.2 0.00024949 -1101.0278031975 -1.10E+03
2 OT DIIS 0.15E+00 0.2 0.00016075 -1101.0327091509 -4.91E-03
3 OT DIIS 0.15E+00 0.2 0.00009050 -1101.0362863175 -3.58E-03
4 OT DIIS 0.15E+00 0.2 0.00006199 -1101.0377277258 -1.44E-03
5 OT DIIS 0.15E+00 0.2 0.00003797 -1101.0386877894 -9.60E-04
6 OT DIIS 0.15E+00 0.2 0.00002205 -1101.0391017619 -4.14E-04
7 OT DIIS 0.15E+00 0.2 0.00001260 -1101.0392355450 -1.34E-04
8 OT DIIS 0.15E+00 0.2 0.00000723 -1101.0392767826 -4.12E-05
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -512.0000014905 -0.0000014905
Core density on regular grids: 511.9999999975 -0.0000000025
Total charge density on r-space grids: -0.0000014931
Total charge density g-space grids: -0.0000014931
Overlap energy of the core charge distribution: 0.00000554074590
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 824.99709670368247
Hartree energy: 1145.47089243720097
Exchange-correlation energy: -266.20227652569008
Total energy: -1101.03927678261016
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.039289563980901
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 1
TIME [fs] = 0.500000
CONSERVED QUANTITY [hartree] = -0.110076554067E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 13.17 13.17
ENERGY DRIFT PER ATOM [K] = -0.110545478182E+02 0.000000000000E+00
POTENTIAL ENERGY[hartree] = -0.110103928956E+04 -0.110103928956E+04
KINETIC ENERGY [hartree] = 0.273748891513E+00 0.273748891513E+00
TEMPERATURE [K] = 301.721 301.721
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.2 0.00018187 -1101.0453213822 -1.10E+03
2 OT DIIS 0.15E+00 0.2 0.00012503 -1101.0480054191 -2.68E-03
3 OT DIIS 0.15E+00 0.2 0.00007517 -1101.0503828145 -2.38E-03
4 OT DIIS 0.15E+00 0.2 0.00005150 -1101.0514777106 -1.09E-03
5 OT DIIS 0.15E+00 0.2 0.00002882 -1101.0522243706 -7.47E-04
6 OT DIIS 0.15E+00 0.2 0.00001712 -1101.0524515284 -2.27E-04
7 OT DIIS 0.15E+00 0.2 0.00000972 -1101.0525297372 -7.82E-05
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -512.0000014194 -0.0000014194
Core density on regular grids: 511.9999999954 -0.0000000046
Total charge density on r-space grids: -0.0000014240
Total charge density g-space grids: -0.0000014240
Overlap energy of the core charge distribution: 0.00000508717620
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 823.99099498803901
Hartree energy: 1146.19319011611969
Exchange-correlation energy: -265.93172499002446
Total energy: -1101.05252973723918
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.052553905906734
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 2
TIME [fs] = 1.000000
CONSERVED QUANTITY [hartree] = -0.110076574941E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 1.64 7.40
ENERGY DRIFT PER ATOM [K] = -0.113978550758E+02 -0.569892753790E+01
POTENTIAL ENERGY[hartree] = -0.110105255391E+04 -0.110104592173E+04
KINETIC ENERGY [hartree] = 0.286804492826E+00 0.280276692169E+00
TEMPERATURE [K] = 316.110 308.915
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.2 0.00016599 -1101.0673401809 -1.10E+03
2 OT DIIS 0.15E+00 0.2 0.00011755 -1101.0696106474 -2.27E-03
3 OT DIIS 0.15E+00 0.2 0.00007010 -1101.0718403938 -2.23E-03
4 OT DIIS 0.15E+00 0.4 0.00004686 -1101.0728159792 -9.76E-04
5 OT DIIS 0.15E+00 0.2 0.00002506 -1101.0734352745 -6.19E-04
6 OT DIIS 0.15E+00 0.2 0.00001526 -1101.0735929641 -1.58E-04
7 OT DIIS 0.15E+00 0.2 0.00000857 -1101.0736544803 -6.15E-05
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -512.0000013333 -0.0000013333
Core density on regular grids: 511.9999999979 -0.0000000021
Total charge density on r-space grids: -0.0000013354
Total charge density g-space grids: -0.0000013354
Overlap energy of the core charge distribution: 0.00000421676059
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 822.43891721582668
Hartree energy: 1147.30180931051973
Exchange-correlation energy: -265.50939028487562
Total energy: -1101.07365448031805
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.073673404311421
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 3
TIME [fs] = 1.500000
CONSERVED QUANTITY [hartree] = -0.110076623801E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 1.89 5.57
ENERGY DRIFT PER ATOM [K] = -0.122014236742E+02 -0.786642625000E+01
POTENTIAL ENERGY[hartree] = -0.110107367340E+04 -0.110105517229E+04
KINETIC ENERGY [hartree] = 0.307435398584E+00 0.289329594307E+00
TEMPERATURE [K] = 338.849 318.893
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.2 0.00016900 -1101.0882815792 -1.10E+03
2 OT DIIS 0.15E+00 0.2 0.00012004 -1101.0906392120 -2.36E-03
3 OT DIIS 0.15E+00 0.2 0.00006991 -1101.0929761671 -2.34E-03
4 OT DIIS 0.15E+00 0.2 0.00004370 -1101.0939498196 -9.74E-04
5 OT DIIS 0.15E+00 0.2 0.00002172 -1101.0944515377 -5.02E-04
6 OT DIIS 0.15E+00 0.2 0.00001364 -1101.0945537971 -1.02E-04
7 OT DIIS 0.15E+00 0.2 0.00000750 -1101.0946004838 -4.67E-05
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -512.0000012177 -0.0000012177
Core density on regular grids: 512.0000000002 0.0000000002
Total charge density on r-space grids: -0.0000012176
Total charge density g-space grids: -0.0000012176
Overlap energy of the core charge distribution: 0.00000308048338
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 820.48664268915809
Hartree energy: 1148.70443612235658
Exchange-correlation energy: -264.98068743720660
Total energy: -1101.09460048375786
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.094614859841840
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 4
TIME [fs] = 2.000000
CONSERVED QUANTITY [hartree] = -0.110076681835E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 1.67 4.59
ENERGY DRIFT PER ATOM [K] = -0.131558943661E+02 -0.918879327902E+01
POTENTIAL ENERGY[hartree] = -0.110109461486E+04 -0.110106503293E+04
KINETIC ENERGY [hartree] = 0.327796508687E+00 0.298946322902E+00
TEMPERATURE [K] = 361.291 329.493
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.2 0.00006426 -1101.1044110237 -1.10E+03
2 OT DIIS 0.15E+00 0.2 0.00005315 -1101.1047787984 -3.68E-04
3 OT DIIS 0.15E+00 0.2 0.00003232 -1101.1054483798 -6.70E-04
4 OT DIIS 0.15E+00 0.2 0.00002194 -1101.1057147872 -2.66E-04
5 OT DIIS 0.15E+00 0.2 0.00001212 -1101.1058730945 -1.58E-04
6 OT DIIS 0.15E+00 0.2 0.00000783 -1101.1059135973 -4.05E-05
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -512.0000010688 -0.0000010688
Core density on regular grids: 511.9999999989 -0.0000000011
Total charge density on r-space grids: -0.0000010699
Total charge density g-space grids: -0.0000010699
Overlap energy of the core charge distribution: 0.00000200945111
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 818.39013739174322
Hartree energy: 1150.21806252090596
Exchange-correlation energy: -264.40912058081756
Total energy: -1101.10591359726641
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.105932128855784
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 5
TIME [fs] = 2.500000
CONSERVED QUANTITY [hartree] = -0.110076715532E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 1.94 4.06
ENERGY DRIFT PER ATOM [K] = -0.137100852964E+02 -0.100930516825E+02
POTENTIAL ENERGY[hartree] = -0.110110593213E+04 -0.110107321277E+04
KINETIC ENERGY [hartree] = 0.338776813796E+00 0.306912421081E+00
TEMPERATURE [K] = 373.393 338.273
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.2 0.00004706 -1101.1011339815 -1.10E+03
2 OT DIIS 0.15E+00 0.2 0.00003814 -1101.1013293809 -1.95E-04
3 OT DIIS 0.15E+00 0.2 0.00002079 -1101.1016568934 -3.28E-04
4 OT DIIS 0.15E+00 0.2 0.00001223 -1101.1017643462 -1.07E-04
5 OT DIIS 0.15E+00 0.2 0.00000730 -1101.1018023382 -3.80E-05
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -512.0000009008 -0.0000009008
Core density on regular grids: 511.9999999941 -0.0000000059
Total charge density on r-space grids: -0.0000009067
Total charge density g-space grids: -0.0000009067
Overlap energy of the core charge distribution: 0.00000123724779
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 816.35636953446942
Hartree energy: 1151.70037309177224
Exchange-correlation energy: -263.85355126311077
Total energy: -1101.10180233817073
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.101815178016977
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 6
TIME [fs] = 3.000000
CONSERVED QUANTITY [hartree] = -0.110076702437E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 2.07 3.73
ENERGY DRIFT PER ATOM [K] = -0.134947244587E+02 -0.106599971452E+02
POTENTIAL ENERGY[hartree] = -0.110110181518E+04 -0.110107797984E+04
KINETIC ENERGY [hartree] = 0.334790808494E+00 0.311558818983E+00
TEMPERATURE [K] = 369.000 343.394
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.2 0.00004011 -1101.0829342810 -1.10E+03
2 OT DIIS 0.15E+00 0.2 0.00003295 -1101.0830775657 -1.43E-04
3 OT DIIS 0.15E+00 0.2 0.00001490 -1101.0833518754 -2.74E-04
4 OT DIIS 0.15E+00 0.2 0.00000897 -1101.0834071080 -5.52E-05
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -512.0000007415 -0.0000007415
Core density on regular grids: 511.9999999906 -0.0000000094
Total charge density on r-space grids: -0.0000007508
Total charge density g-space grids: -0.0000007508
Overlap energy of the core charge distribution: 0.00000077877949
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 814.58618751201470
Hartree energy: 1153.00177219566626
Exchange-correlation energy: -263.36637265589712
Total energy: -1101.08340710798620
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.083423184810044
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 7
TIME [fs] = 3.500000
CONSERVED QUANTITY [hartree] = -0.110076647588E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 1.10 3.35
ENERGY DRIFT PER ATOM [K] = -0.125926398323E+02 -0.109360889576E+02
POTENTIAL ENERGY[hartree] = -0.110108342318E+04 -0.110107875746E+04
KINETIC ENERGY [hartree] = 0.316947308491E+00 0.312328603199E+00
TEMPERATURE [K] = 349.333 344.242
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.2 0.00003934 -1101.0575993375 -1.10E+03
2 OT DIIS 0.15E+00 0.2 0.00003220 -1101.0577372339 -1.38E-04
3 OT DIIS 0.15E+00 0.2 0.00001302 -1101.0580145435 -2.77E-04
4 OT DIIS 0.15E+00 0.2 0.00000937 -1101.0580508352 -3.63E-05
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -512.0000006088 -0.0000006088
Core density on regular grids: 511.9999999927 -0.0000000073
Total charge density on r-space grids: -0.0000006162
Total charge density g-space grids: -0.0000006162
Overlap energy of the core charge distribution: 0.00000054143077
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 813.21035139302353
Hartree energy: 1154.02258427293441
Exchange-correlation energy: -262.98599210403648
Total energy: -1101.05805083519726
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.058072647109839
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 8
TIME [fs] = 4.000000
CONSERVED QUANTITY [hartree] = -0.110076580471E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 1.09 3.07
ENERGY DRIFT PER ATOM [K] = -0.114888013930E+02 -0.110051780121E+02
POTENTIAL ENERGY[hartree] = -0.110105807265E+04 -0.110107617186E+04
KINETIC ENERGY [hartree] = 0.292267936072E+00 0.309821019808E+00
TEMPERATURE [K] = 322.132 341.479
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.2 0.00004063 -1101.0348904328 -1.10E+03
2 OT DIIS 0.15E+00 0.2 0.00003307 -1101.0350368939 -1.46E-04
3 OT DIIS 0.15E+00 0.2 0.00001525 -1101.0353096358 -2.73E-04
4 OT DIIS 0.15E+00 0.2 0.00001093 -1101.0353590214 -4.94E-05
5 OT DIIS 0.15E+00 0.2 0.00000786 -1101.0353880728 -2.91E-05
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -512.0000004818 -0.0000004818
Core density on regular grids: 511.9999999968 -0.0000000032
Total charge density on r-space grids: -0.0000004851
Total charge density g-space grids: -0.0000004851
Overlap energy of the core charge distribution: 0.00000043858940
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 812.31303126912644
Hartree energy: 1154.69416749631364
Exchange-correlation energy: -262.73759233824387
Total energy: -1101.03538807276391
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.035410333151503
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 9
TIME [fs] = 4.500000
CONSERVED QUANTITY [hartree] = -0.110076529419E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 1.78 2.93
ENERGY DRIFT PER ATOM [K] = -0.106491653657E+02 -0.109656210514E+02
POTENTIAL ENERGY[hartree] = -0.110103541033E+04 -0.110107164280E+04
KINETIC ENERGY [hartree] = 0.270116144786E+00 0.305409367028E+00
TEMPERATURE [K] = 297.717 336.616
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.2 0.00004272 -1101.0227185823 -1.10E+03
2 OT DIIS 0.15E+00 0.2 0.00003547 -1101.0228816341 -1.63E-04
3 OT DIIS 0.15E+00 0.2 0.00001954 -1101.0231905787 -3.09E-04
4 OT DIIS 0.15E+00 0.2 0.00001351 -1101.0232865832 -9.60E-05
5 OT DIIS 0.15E+00 0.2 0.00000909 -1101.0233423692 -5.58E-05
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -512.0000003316 -0.0000003316
Core density on regular grids: 511.9999999981 -0.0000000019
Total charge density on r-space grids: -0.0000003335
Total charge density g-space grids: -0.0000003335
Overlap energy of the core charge distribution: 0.00000042270337
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 811.91272338370118
Hartree energy: 1154.99784951708853
Exchange-correlation energy: -262.62892075412856
Total energy: -1101.02334236918477
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.023374986883709
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 10
TIME [fs] = 5.000000
CONSERVED QUANTITY [hartree] = -0.110076505584E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 1.71 2.80
ENERGY DRIFT PER ATOM [K] = -0.102571584462E+02 -0.108947747908E+02
POTENTIAL ENERGY[hartree] = -0.110102337499E+04 -0.110106681602E+04
KINETIC ENERGY [hartree] = 0.258319149916E+00 0.300700345316E+00
TEMPERATURE [K] = 284.714 331.426
*******************************************************************************
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 32 x 32 207618048 0.0% 100.0% 0.0%
flops 22 x 32 x 32 253755392 0.0% 100.0% 0.0%
flops 32 x 32 x 32 26877100032 0.0% 100.0% 0.0%
flops 209 x 32 x 209 42582335488 100.0% 0.0% 0.0%
flops 209 x 32 x 213 43397308416 100.0% 0.0% 0.0%
flops 213 x 32 x 209 43397308416 100.0% 0.0% 0.0%
flops 9 x 9 x 32 44168260608 0.0% 100.0% 0.0%
flops 213 x 32 x 213 44227878912 100.0% 0.0% 0.0%
flops 209 x 32 x 218 44416024576 100.0% 0.0% 0.0%
flops 218 x 32 x 209 44416024576 100.0% 0.0% 0.0%
flops 213 x 32 x 218 45266092032 100.0% 0.0% 0.0%
flops 218 x 32 x 213 45266092032 100.0% 0.0% 0.0%
flops 32 x 32 x 209 46131576832 0.0% 100.0% 0.0%
flops 218 x 32 x 218 46328676352 100.0% 0.0% 0.0%
flops 32 x 32 x 213 47014477824 0.0% 100.0% 0.0%
flops 32 x 32 x 218 48118104064 0.0% 100.0% 0.0%
flops 22 x 9 x 32 53835724800 0.0% 100.0% 0.0%
flops 9 x 22 x 32 53885500416 0.0% 100.0% 0.0%
flops 209 x 32 x 32 56760467456 0.0% 100.0% 0.0%
flops 213 x 32 x 32 57846792192 0.0% 100.0% 0.0%
flops 218 x 32 x 32 59204698112 0.0% 100.0% 0.0%
flops 22 x 22 x 32 67007283200 0.0% 100.0% 0.0%
flops 9 x 32 x 9 185405884416 0.0% 100.0% 0.0%
flops 22 x 32 x 9 227871249408 0.0% 100.0% 0.0%
flops 9 x 32 x 22 227871249408 0.0% 100.0% 0.0%
flops 22 x 32 x 22 279130931200 0.0% 100.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 21.2% 78.8% 0.0%
flops max/rank 20.325101E+09 20.9% 79.1% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 101210040 0.1% 99.9% 0.0%
number of processed stacks 3134624 4.4% 95.6% 0.0%
average stack size 1.0 33.7 0.0
marketing flops 2.107629E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 119.676928E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 7242048
MPI messages size (bytes):
total size 355.819487E+09
min size 0.000000E+00
max size 380.192000E+03
average size 49.132441E+03
MPI breakdown and total messages size (bytes):
size <= 128 2986104 0
128 < size <= 8192 1493448 12234326016
8192 < size <= 32768 0 0
32768 < size <= 131072 2138400 116785152000
131072 < size <= 4194304 624096 226802306368
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 115
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 158
MP_Bcast 3660 62803.
MP_Allreduce 22112 153.
MP_Sync 1482
MP_Alltoall 10760 182150371.
MP_ISendRecv 68068 3780.
MP_Wait 335638
MP_comm_split 50
MP_ISend 132796 27045.
MP_IRecv 132796 26624.
MP_Memory 91936
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 6.1, the CP2K developers group (2018).
CP2K is freely available from https://www.cp2k.org/ .
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
http://dx.doi.org/10.1002/9781118670712.ch8
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
http://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
http://dx.doi.org/10.1002/wcms.1159
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
http://dx.doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
http://dx.doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
http://dx.doi.org/10.1109/JPROC.2004.840301
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
http://dx.doi.org/10.1063/1.1543154
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
http://dx.doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
http://dx.doi.org/10.1080/002689797170220
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
http://dx.doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.185 0.213 28.757 28.759
qs_mol_dyn_low 1 2.0 0.010 0.017 28.064 28.070
qs_forces 11 3.9 0.006 0.009 26.042 26.070
qs_energies 11 4.9 0.006 0.009 24.513 24.548
scf_env_do_scf 11 5.9 0.003 0.006 22.199 22.202
scf_env_do_scf_inner_loop 108 6.5 0.007 0.011 20.418 20.422
velocity_verlet 10 3.0 0.005 0.011 16.701 16.720
rebuild_ks_matrix 119 8.3 0.001 0.002 8.752 8.838
qs_ks_build_kohn_sham_matrix 119 9.3 0.018 0.024 8.751 8.837
dbcsr_multiply_generic 2286 12.5 0.095 0.101 7.831 7.999
qs_scf_new_mos 108 7.5 0.001 0.003 7.794 7.905
qs_scf_loop_do_ot 108 8.5 0.001 0.001 7.793 7.903
qs_ks_update_qs_env 119 7.6 0.001 0.002 7.663 7.741
ot_scf_mini 108 9.5 0.005 0.007 7.398 7.488
sum_up_and_integrate 119 10.3 0.004 0.005 6.948 7.009
integrate_v_rspace 119 11.3 4.403 4.713 6.944 7.004
qs_rho_update_rho 119 7.7 0.001 0.003 6.348 6.399
calculate_rho_elec 119 8.7 3.515 3.673 6.347 6.396
multiply_cannon 2286 13.5 0.302 0.326 3.966 4.596
ot_mini 108 10.5 0.001 0.002 4.228 4.331
qs_ot_get_derivative 108 11.5 0.001 0.001 3.353 3.447
mp_waitall_1 328234 15.4 1.989 2.897 1.989 2.897
rs_pw_transfer 974 11.9 0.011 0.014 2.566 2.737
make_m2s 4572 13.5 0.073 0.079 2.464 2.714
make_images 4572 14.5 0.128 0.138 2.106 2.359
density_rs2pw 119 9.7 0.005 0.007 2.083 2.220
pw_transfer 1439 11.6 0.053 0.060 2.149 2.213
fft_wrap_pw1pw2 1201 12.6 0.007 0.009 2.076 2.143
multiply_cannon_metrocomm3 27432 14.5 0.061 0.065 0.699 2.085
potential_pw2rs 119 12.3 0.004 0.004 2.043 2.053
qs_ot_get_p 119 10.4 0.002 0.004 1.914 2.027
mp_sum_dm 438 4.9 1.975 2.001 1.975 2.001
update_particle_set 20 4.0 0.000 0.001 1.951 1.971
md_write_output 11 3.9 0.016 1.954 0.020 1.970
md_output 10 3.0 0.000 0.000 0.021 1.965
init_scf_loop 11 6.9 0.001 0.003 1.757 1.764
fft_wrap_pw1pw2_140 487 13.2 0.065 0.076 1.476 1.581
mp_sum_l 10898 13.6 0.915 1.548 0.915 1.548
init_scf_run 11 5.9 0.000 0.002 1.478 1.479
scf_env_initial_rho_setup 11 6.9 0.001 0.001 1.478 1.479
fft3d_pb 487 14.2 0.351 0.474 1.335 1.421
make_images_sizes 4572 15.5 0.005 0.006 0.994 1.354
mp_alltoall_i44 4572 16.5 0.989 1.350 0.989 1.350
multiply_cannon_multrec 27432 14.5 0.828 1.278 0.837 1.285
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.217 1.259
qs_ot_get_derivative_taylor 59 13.0 0.001 0.002 1.178 1.233
wfi_extrapolate 11 7.9 0.002 0.005 1.227 1.227
mp_alltoall_d11v 2141 13.8 0.884 1.187 0.884 1.187
rs_distribute_matrix 249 10.9 0.119 0.175 0.832 1.165
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.142 1.151
make_images_data 4572 15.5 0.049 0.056 0.699 1.075
mp_alltoall_z22v 1688 16.5 0.943 1.045 0.943 1.045
qs_ot_p2m_diag 50 11.0 0.004 0.008 1.011 1.019
mp_waitany 7404 13.9 0.763 0.969 0.763 0.969
multiply_cannon_metrocomm1 27432 14.5 0.066 0.072 0.538 0.932
hybrid_alltoall_any 4725 16.4 0.048 0.168 0.534 0.895
ot_diis_step 108 11.5 0.006 0.008 0.858 0.859
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 0.761 0.841
apply_single 119 13.6 0.000 0.000 0.761 0.841
cp_dbcsr_syevd 50 12.0 0.004 0.007 0.823 0.827
mp_allgather_i34 2286 14.5 0.444 0.792 0.444 0.792
prepare_preconditioner 11 7.9 0.000 0.000 0.776 0.788
make_preconditioner 11 8.9 0.000 0.000 0.776 0.787
rs_pw_transfer_PW2RS_140 130 13.9 0.376 0.412 0.740 0.783
multiply_cannon_metrocomm4 25146 14.5 0.062 0.064 0.496 0.771
rs_pw_transfer_RS2PW_140 130 11.5 0.224 0.289 0.598 0.767
mp_isend_dv 58094 15.5 0.459 0.761 0.459 0.761
mp_sum_d 4127 12.0 0.475 0.740 0.475 0.740
make_full_inverse_cholesky 11 9.9 0.000 0.001 0.717 0.737
qs_energies_init_hamiltonians 11 5.9 0.003 0.007 0.690 0.721
cp_fm_syevd 50 13.0 0.000 0.001 0.714 0.717
cp_fm_redistribute_end 50 14.0 0.640 0.680 0.646 0.685
fft3d_ps 714 15.0 0.045 0.090 0.573 0.654
cp_fm_syevd_base 50 14.0 0.036 0.652 0.036 0.652
qs_env_update_s_mstruct 11 6.9 0.001 0.003 0.509 0.565
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.003 0.558 0.565
dbcsr_complete_redistribute 329 12.2 0.035 0.045 0.477 0.535
calculate_dm_sparse 119 9.5 0.000 0.001 0.470 0.517
rs_grid_zero 736 11.5 0.459 0.507 0.459 0.507
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.470 0.484
cube_transpose_4 249 15.8 0.029 0.036 0.421 0.481
copy_dbcsr_to_fm 153 11.3 0.002 0.003 0.435 0.480
fft_wrap_pw1pw2_50 238 14.0 0.007 0.013 0.379 0.475
qs_init_subsys 1 2.0 0.024 0.038 0.433 0.436
rs_pw_transfer_PW2RS_50 119 14.3 0.172 0.188 0.372 0.435
qs_env_setup 1 3.0 0.002 0.003 0.157 0.419
mp_deallocate_d 26468 16.7 0.335 0.416 0.335 0.416
qs_env_rebuild_pw_env 23 5.3 0.001 0.002 0.151 0.414
pw_env_rebuild 1 5.0 0.002 0.004 0.150 0.413
mp_alltoall_i22 627 13.8 0.280 0.409 0.280 0.409
cube_transpose_3 238 14.5 0.027 0.041 0.350 0.409
mp_sync 1482 16.9 0.298 0.408 0.298 0.408
mp_irecv_dv 58094 15.5 0.108 0.389 0.108 0.389
pw_grid_setup 4 6.0 0.000 0.002 0.115 0.374
pw_grid_setup_internal 4 7.0 0.001 0.002 0.114 0.374
dbcsr_trace_a_b_d 1205 11.9 0.045 0.054 0.203 0.354
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.321 0.353
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 0.282 0.349
arnoldi_extremal 119 11.4 0.003 0.006 0.280 0.345
arnoldi_normal_ev 119 12.4 0.004 0.007 0.278 0.343
cp_fm_cholesky_decompose 22 10.9 0.321 0.329 0.321 0.329
qs_create_task_list 11 7.9 0.000 0.000 0.323 0.328
generate_qs_task_list 11 8.9 0.038 0.053 0.323 0.328
rs_pw_transfer_RS2PW_50 119 11.7 0.155 0.166 0.285 0.327
multiply_cannon_metrocomm2 25146 14.5 0.067 0.074 0.197 0.309
dbcsr_make_images_dense 3978 14.8 0.030 0.033 0.231 0.302
distribute_tasks 11 9.9 0.011 0.013 0.285 0.293
buffer_matrices_ensure_size 4572 14.5 0.097 0.120 0.215 0.291
yz_to_xz 357 17.3 0.025 0.048 0.244 0.290
cp_fm_cholesky_invert 11 10.9 0.282 0.283 0.282 0.283
init_qs_kind_set 1 3.0 0.000 0.001 0.205 0.274
init_qs_kind 2 4.0 0.001 0.002 0.205 0.273
init_orb_basis_set 2 5.0 0.001 0.003 0.204 0.273
init_cphi_and_sphi 2 6.0 0.203 0.271 0.203 0.271
dbcsr_finalize 5792 13.4 0.021 0.025 0.207 0.267
make_basis_sm 11 9.8 0.001 0.002 0.250 0.266
cube_transpose_1 595 16.2 0.024 0.032 0.148 0.264
rs_pw_transfer_PW2RS_20 119 14.3 0.174 0.185 0.244 0.257
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.209 0.255
calculate_rho_core 11 7.9 0.006 0.011 0.182 0.241
dbcsr_create_new 25907 14.8 0.118 0.128 0.207 0.230
cube_transpose_2 606 15.1 0.026 0.036 0.129 0.230
dbcsr_make_dense_low 5837 15.5 0.033 0.034 0.165 0.227
dbcsr_merge_all 4850 14.6 0.064 0.083 0.171 0.225
xz_to_yz 357 14.7 0.028 0.053 0.198 0.222
dbcsr_destroy 24818 14.1 0.037 0.041 0.180 0.218
build_core_ppl_forces 11 5.9 0.138 0.212 0.138 0.212
build_core_hamiltonian_matrix 11 6.9 0.001 0.002 0.149 0.202
reorthogonalize_vectors 10 9.0 0.000 0.000 0.200 0.201
dbcsr_data_release 139001 15.9 0.042 0.049 0.151 0.186
qs_vxc_create 119 10.3 0.004 0.008 0.150 0.185
dbcsr_desymmetrize_deep 153 12.3 0.006 0.008 0.135 0.182
xc_vxc_pw_create 119 11.3 0.009 0.011 0.146 0.182
make_images_pack 4572 15.5 0.128 0.164 0.137 0.173
dbcsr_new_transposed 954 13.3 0.009 0.012 0.123 0.167
build_subspace 119 13.4 0.006 0.007 0.162 0.164
make_dense_data 5837 16.5 0.095 0.138 0.109 0.164
rs_pw_transfer_RS2PW_20 119 11.7 0.079 0.082 0.152 0.158
setup_buffer_matrices 4572 14.5 0.021 0.026 0.122 0.153
dbcsr_matrix_vector_mult 1669 14.0 0.009 0.010 0.095 0.153
calculate_first_density_matrix 1 7.0 0.001 0.002 0.151 0.152
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.134 0.150
fft_wrap_pw1pw2_20 238 14.0 0.002 0.005 0.133 0.146
dbcsr_redistribute 145 14.7 0.004 0.006 0.099 0.145
ot_scf_init 11 7.9 0.001 0.002 0.134 0.140
calculate_ecore_overlap 22 5.9 0.001 0.002 0.082 0.133
arnoldi_init 119 13.4 0.002 0.004 0.072 0.132
transfer_dbcsr_to_fm 11 10.9 0.000 0.001 0.116 0.127
qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.118 0.126
calculate_w_matrix_ot 11 6.9 0.002 0.003 0.118 0.126
mp_sum_dv 6497 15.2 0.104 0.121 0.104 0.121
dbcsr_data_new 74959 15.5 0.043 0.050 0.087 0.121
qs_ot_p2m_taylor 69 11.7 0.001 0.002 0.115 0.121
get_current_loads 132 11.9 0.031 0.047 0.106 0.121
load_balance_distributed 22 10.9 0.000 0.000 0.110 0.115
mp_bcast_b 1737 13.6 0.059 0.114 0.059 0.114
mp_alltoall_i11v 1575 13.9 0.078 0.113 0.078 0.113
build_core_ppl 11 7.9 0.074 0.113 0.074 0.113
create_local_tasks 11 10.9 0.016 0.050 0.105 0.105
rs_pw_transfer_PW2RS_10 119 14.3 0.042 0.050 0.093 0.105
cp_gemm 81 9.0 0.000 0.001 0.101 0.104
cp_gemm_fm_gemm 81 10.0 0.000 0.001 0.101 0.104
cp_fm_gemm 81 11.0 0.101 0.103 0.101 0.103
mp_allocate_d 26468 16.7 0.069 0.100 0.069 0.100
dbcsr_mempool_clear 458 13.4 0.001 0.002 0.085 0.099
external_control 118 7.2 0.001 0.019 0.050 0.099
compute_load_list 44 11.9 0.039 0.057 0.087 0.095
dbcsr_copy 2232 11.8 0.064 0.072 0.085 0.093
build_overlap_matrix 22 6.9 0.065 0.080 0.071 0.093
mp_alltoall_l11v 11 11.9 0.078 0.092 0.078 0.092
mp_isend_iv 59392 15.5 0.041 0.087 0.041 0.087
mp_alltoall_l 143 12.8 0.066 0.086 0.066 0.086
fft_wrap_pw1pw2_10 238 14.0 0.001 0.003 0.081 0.086
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.056 0.080
build_core_ppnl_forces 11 5.9 0.068 0.079 0.068 0.079
xc_rho_set_and_dset_create 119 12.3 0.006 0.010 0.068 0.078
mp_sum_iv 363 11.5 0.060 0.078 0.060 0.078
pw_poisson_solve 119 10.3 0.030 0.033 0.075 0.078
dbcsr_make_dense 1859 13.9 0.009 0.010 0.060 0.075
integrate_v_core_rspace 11 7.9 0.006 0.009 0.071 0.075
mp_irecv_dm3 4416 13.9 0.031 0.075 0.031 0.075
rs_pw_transfer_RS2PW_10 119 11.7 0.029 0.030 0.070 0.074
Gram_Schmidt_ortho_d 1550 14.0 0.001 0.003 0.030 0.072
mp_isendrecv_dv 68068 14.0 0.045 0.070 0.045 0.070
pw_copy 952 12.7 0.059 0.069 0.059 0.069
dbcsr_col_vec_to_rep_row 1669 15.0 0.005 0.007 0.041 0.067
pw_gather_p 606 14.1 0.049 0.067 0.049 0.067
dbcsr_special_finalize 4572 15.5 0.009 0.009 0.057 0.066
mp_bcast_dv 1719 16.0 0.018 0.065 0.018 0.065
xc_functional_eval 119 13.3 0.057 0.065 0.057 0.065
build_kinetic_matrix 22 6.9 0.051 0.062 0.053 0.064
dbcsr_add_d 1881 12.8 0.002 0.002 0.039 0.064
dbcsr_add_anytype 1881 13.8 0.013 0.021 0.037 0.062
dbcsr_make_undense 1859 13.9 0.027 0.035 0.049 0.061
cp_fm_triangular_multiply 11 10.8 0.043 0.060 0.043 0.060
tree_to_linear_d 1073 14.6 0.041 0.060 0.041 0.060
quick_finalize 5218 16.3 0.020 0.023 0.047 0.057
dbcsr_make_index_exist 25907 15.8 0.045 0.048 0.052 0.055
pw_scatter_p 595 15.2 0.037 0.055 0.037 0.055
evaluate_core_matrix_traces 119 8.3 0.001 0.001 0.052 0.054
calculate_ptrace_kp 238 9.3 0.001 0.001 0.051 0.054
mp_sum_b 4011 13.8 0.052 0.053 0.052 0.053
dbcsr_iterator_start 32476 15.8 0.032 0.042 0.039 0.052
distribute_molecules_1d 1 3.0 0.034 0.050 0.034 0.050
cp_fm_upper_to_full 22 12.4 0.031 0.048 0.031 0.048
dbcsr_mm_multrec_init 2286 14.5 0.004 0.005 0.041 0.046
cp_dbcsr_cholesky_decompose 11 12.9 0.017 0.019 0.040 0.046
dbcsr_make_dists_dense 1989 13.8 0.029 0.035 0.037 0.045
mp_cart_sub 313 13.3 0.042 0.044 0.042 0.044
create_qs_kind_set 1 2.0 0.000 0.001 0.030 0.043
read_qs_kind 2 3.0 0.015 0.020 0.029 0.043
dbcsr_mm_csr_init 2286 15.5 0.030 0.033 0.038 0.042
cp_fm_redistribute_start 50 14.0 0.024 0.028 0.032 0.042
dbcsr_make_untransposed_blocks 2729 13.4 0.030 0.033 0.039 0.042
dbcsr_data_copy_aa2 2816 14.8 0.030 0.040 0.030 0.040
dbcsr_cholesky_invert 11 12.9 0.019 0.021 0.038 0.038
compute_evals 119 13.4 0.030 0.038 0.030 0.038
merge_index 4850 15.6 0.028 0.037 0.028 0.037
topology_control 1 2.0 0.004 0.016 0.017 0.035
dbcsr_iterator_stop 32476 15.8 0.022 0.028 0.026 0.033
mp_cart_create 158 13.2 0.022 0.030 0.022 0.030
optimize_load_list 22 11.9 0.000 0.001 0.021 0.029
compute_max_radius 1 6.0 0.023 0.029 0.023 0.029
rot_ana 1 3.0 0.000 0.001 0.022 0.029
build_core_ppnl 11 7.9 0.022 0.029 0.022 0.029
diamat_all 1 4.0 0.021 0.029 0.021 0.029
parser_read_line 2733 4.0 0.001 0.001 0.015 0.029
build_qs_neighbor_lists 11 6.9 0.003 0.008 0.021 0.028
dbcsr_gershgorin_norm 48 11.0 0.000 0.001 0.020 0.028
parser_read_line_low 5 5.0 0.002 0.006 0.014 0.028
mp_irecv_iv 59392 15.5 0.018 0.028 0.018 0.028
mp_isend_zv 15708 17.0 0.009 0.027 0.009 0.027
dbcsr_sort_indices 11820 16.0 0.020 0.026 0.020 0.026
broadcast_input_information 5 6.0 0.000 0.000 0.012 0.026
pw_axpy 595 10.6 0.022 0.026 0.022 0.026
load_balance_replicated 11 10.9 0.001 0.002 0.025 0.026
DGKS_ortho_d 1550 14.0 0.001 0.002 0.020 0.024
mp_deallocate_i 19638 16.6 0.014 0.024 0.014 0.024
dbcsr_distribution_new 12473 14.0 0.019 0.023 0.019 0.023
dbcsr_make_index_list 4572 14.5 0.020 0.023 0.020 0.023
dbcsr_switch_data_area 14577 16.2 0.011 0.012 0.021 0.023
mp_bcast_i 105 3.0 0.005 0.022 0.005 0.022
dbcsr_work_create 10048 14.6 0.014 0.017 0.018 0.022
mp_comm_free 529 13.0 0.013 0.020 0.013 0.020
mp_bcast_i3 22 12.9 0.014 0.019 0.014 0.019
dbcsr_mm_multrec_finalize 2286 15.5 0.005 0.006 0.009 0.019
copy_fm_to_dbcsr_bc 176 12.2 0.005 0.008 0.012 0.019
dbcsr_set 4172 14.9 0.003 0.004 0.015 0.018
mp_isend_dm3 4416 13.9 0.015 0.018 0.015 0.018
calculate_atomic_block_dm 1 8.0 0.004 0.006 0.016 0.018
mp_allgather_l 143 12.8 0.011 0.017 0.011 0.017
dbcsr_add_wm_from_matrix 443 12.9 0.001 0.001 0.014 0.017
write_qs_control 1 3.0 0.008 0.017 0.008 0.017
mp_maxloc_dv 1123 1.0 0.016 0.017 0.016 0.017
setup_rec_index_2d 4572 14.5 0.014 0.016 0.014 0.016
connectivity_control 1 3.0 0.001 0.004 0.008 0.016
mp_bcast_am 5 7.0 0.007 0.016 0.007 0.016
get_fft_scratch 1202 15.6 0.009 0.013 0.011 0.016
dbcsr_zero 4270 15.8 0.012 0.015 0.012 0.015
mp_allocate_i 19638 16.9 0.011 0.015 0.011 0.015
dbcsr_fill_wm_from_matrix 443 13.9 0.011 0.014 0.012 0.015
write_trajectory 44 4.9 0.001 0.007 0.001 0.015
pw_zero 119 10.7 0.012 0.014 0.012 0.014
mp_sum_root_iv 22 12.9 0.003 0.014 0.003 0.014
dbcsr_work_destroy_all 10048 15.5 0.009 0.011 0.012 0.014
rs_grid_create_descriptor 4 6.0 0.001 0.001 0.008 0.013
dbcsr_mm_sched_finalize 2286 16.5 0.004 0.013 0.004 0.013
pw_grid_remap 4 8.0 0.000 0.001 0.011 0.013
mp_sum_im3 4 9.0 0.011 0.013 0.011 0.013
cp_dbcsr_alloc_block_from_nbl 88 7.7 0.003 0.005 0.009 0.013
dbcsr_reserve_blocks 740 14.3 0.008 0.011 0.009 0.012
mp_comm_split 50 15.0 0.008 0.011 0.008 0.012
dbcsr_iterator_seek 32476 16.8 0.008 0.011 0.008 0.011
dbcsr_finalize_lib 1 2.0 0.002 0.003 0.009 0.011
qs_scf_ensure_work_matrices 11 5.9 0.000 0.001 0.007 0.010
mp_max_i 376 1.7 0.006 0.010 0.006 0.010
mp_bcast_av 561 1.0 0.003 0.003 0.007 0.010
create_fast_row_vec_access 1669 15.0 0.001 0.002 0.008 0.009
scf_post_calculation_gpw 11 5.9 0.002 0.004 0.006 0.009
mp_sum_partial_im 22 12.9 0.004 0.009 0.004 0.009
topology_generate_bond 1 4.0 0.000 0.001 0.005 0.009
mp_comm_dup 8 6.5 0.002 0.009 0.002 0.009
build_neighbor_lists_sac_ppl 11 7.9 0.007 0.008 0.007 0.008
dbcsr_make_dbcsr_index 12002 16.2 0.007 0.008 0.007 0.008
dbcsr_matrix_vector_mult_local 1669 15.0 0.004 0.005 0.006 0.008
create_fast_row_vec_access_d 1669 16.0 0.004 0.005 0.007 0.008
mp_max_l 22 2.0 0.005 0.008 0.005 0.008
create_fast_col_vec_access 1669 15.0 0.001 0.001 0.007 0.008
write_particle_coordinates 11 5.9 0.000 0.008 0.000 0.008
pw_grid_sort 4 8.0 0.002 0.004 0.004 0.007
mp_irecv_zv 15708 17.0 0.002 0.007 0.002 0.007
calculate_atom 2 9.0 0.000 0.000 0.004 0.007
calculate_atom_restricted 2 10.0 0.003 0.006 0.004 0.007
dbcsr_get_local_rows 4145 14.1 0.006 0.007 0.006 0.007
init_interaction_radii 1 3.0 0.003 0.007 0.003 0.007
dbcsr_reserve_all_blocks 652 14.1 0.001 0.002 0.005 0.007
create_fast_col_vec_access_d 1669 16.0 0.003 0.004 0.006 0.006
create_col_vec_from_matrix 238 13.4 0.001 0.001 0.005 0.006
cp_fm_create 325 11.8 0.005 0.006 0.005 0.006
mp_comm_compare 717 15.9 0.006 0.006 0.006 0.006
fill_hash_tables 2286 16.5 0.005 0.006 0.005 0.006
restraint_control 11 3.9 0.001 0.001 0.004 0.006
write_structure_data 12 4.8 0.003 0.006 0.003 0.006
write_restart 10 4.0 0.000 0.004 0.004 0.006
write_available_results 11 6.9 0.001 0.002 0.004 0.006
dbcsr_get_data_size_used 5476 14.6 0.004 0.006 0.004 0.006
transpose_index_local 954 14.3 0.003 0.003 0.004 0.005
build_neighbor_lists_sab_orb 11 7.9 0.003 0.005 0.003 0.005
wfs_update 11 5.9 0.001 0.003 0.004 0.005
topology_generate_bond_3 1 5.0 0.000 0.001 0.003 0.005
dbcsr_get_local_cols 4145 14.1 0.005 0.005 0.005 0.005
update_input 1 5.0 0.001 0.001 0.004 0.005
qs_env_rebuild_rho 11 7.9 0.000 0.001 0.003 0.005
topology_connectivity_pack 1 3.0 0.000 0.000 0.002 0.005
mp_bcast_im 120 14.3 0.003 0.005 0.003 0.005
mp_sum_i 15 6.7 0.003 0.005 0.003 0.005
mp_bcast_iv 37 4.2 0.001 0.005 0.001 0.005
build_fist_neighbor_lists 1 6.0 0.001 0.002 0.003 0.005
copy_dbcsr_to_fm_bc 153 12.3 0.004 0.004 0.004 0.005
setup_velocities 1 3.0 0.000 0.002 0.002 0.005
write_mo_set_to_restart 108 7.5 0.002 0.005 0.002 0.005
dbcsr_scale_anytype 2109 14.8 0.002 0.004 0.003 0.005
qs_rho_rebuild 11 8.9 0.001 0.003 0.002 0.005
dbcsr_index_prune_deleted 3978 15.8 0.004 0.005 0.004 0.005
dbcsr_scale_d 228 13.5 0.000 0.000 0.003 0.005
dbcsr_make_index_local_row 4572 14.5 0.004 0.004 0.004 0.004
coordinate_control 1 3.0 0.000 0.000 0.002 0.004
coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.002 0.004
atom_int_setup 2 9.0 0.002 0.004 0.002 0.004
atom_ppint_setup 2 9.0 0.001 0.003 0.002 0.004
distribute_molecules_2d 1 4.0 0.002 0.004 0.002 0.004
read_atoms_input 1 5.0 0.002 0.004 0.002 0.004
build_neighbor_lists_sap_ppnl 11 7.9 0.004 0.004 0.004 0.004
build_neighbor_lists 1 7.0 0.002 0.004 0.002 0.004
balance_global_list 22 12.9 0.000 0.004 0.000 0.004
cp_fm_init_random 1 8.0 0.003 0.004 0.003 0.004
scf_c_read_parameters 1 3.0 0.001 0.004 0.001 0.004
initialize_velocities 1 4.0 0.001 0.004 0.001 0.004
scf_c_create 1 3.0 0.001 0.004 0.001 0.004
sort_shells 4 9.0 0.002 0.004 0.002 0.004
topology_generate_bond_4 1 5.0 0.001 0.003 0.001 0.004
dbcsr_mm_sched_init 2286 16.5 0.002 0.003 0.003 0.003
mp_alltoall_i 3 15.0 0.003 0.003 0.003 0.003
update_subsys 1 6.0 0.000 0.001 0.002 0.003
write_mo_free_results 11 7.9 0.001 0.002 0.002 0.003
pw_pool_give_back_pw 2867 12.0 0.002 0.003 0.002 0.003
fft3d_s 1 2.0 0.000 0.001 0.001 0.003
mp_environ_c 1205 15.6 0.002 0.003 0.002 0.003
pw_grid_distribute 4 8.0 0.001 0.002 0.003 0.003
dbcsr_scale_by_vector_anytype 208 11.2 0.002 0.002 0.002 0.003
topology_generate_molecule 1 4.0 0.001 0.003 0.001 0.003
section_coord_val_set 1 7.0 0.002 0.003 0.002 0.003
dbcsr_copy_into_existing 22 7.9 0.002 0.003 0.002 0.003
cleanup_scf_loop 11 7.9 0.000 0.001 0.002 0.003
qs_scf_ensure_mos 11 5.9 0.001 0.003 0.001 0.003
mp_sum_im 55 9.7 0.002 0.003 0.002 0.003
mp_rank_compare 714 16.0 0.002 0.003 0.002 0.003
create_replicated_row_vec_from 119 13.4 0.000 0.000 0.002 0.003
mpools_rebuild_fm_pools 1 4.0 0.001 0.002 0.002 0.002
update_motion 1 6.0 0.000 0.000 0.001 0.002
topology_coordinate_pack 1 3.0 0.000 0.000 0.001 0.002
build_neighbor_lists_sab_all 11 7.9 0.002 0.002 0.002 0.002
pw_pool_create_pw 2416 11.8 0.002 0.002 0.002 0.002
write_mo_dependent_results 11 7.9 0.001 0.002 0.001 0.002
dbcsr_add_on_diag 138 12.7 0.000 0.001 0.002 0.002
qs_scf_loop_print 108 7.5 0.002 0.002 0.002 0.002
topology_connectivity_pack_1 1 4.0 0.000 0.002 0.000 0.002
dbcsr_hadamard_product 98 13.0 0.001 0.001 0.001 0.002
connectivity_control_check_ele 1 4.0 0.001 0.002 0.001 0.002
atom2d_build 11 7.9 0.001 0.002 0.001 0.002
create_replicated_col_vec_from 119 13.4 0.000 0.001 0.002 0.002
ot_scf_read_input 11 7.9 0.001 0.001 0.001 0.002
make_full_kinetic 11 9.9 0.000 0.000 0.002 0.002
dbcsr_get_global_row_map 2286 13.5 0.002 0.002 0.002 0.002
mp_environ_l 1960 15.1 0.002 0.002 0.002 0.002
make_basic_distribution 1 5.0 0.000 0.002 0.000 0.002
qs_energies_properties 11 5.9 0.001 0.002 0.001 0.002
build_neighbor_lists_sab_core 11 7.9 0.001 0.002 0.001 0.002
mp_sum_lv 32 3.6 0.001 0.002 0.001 0.002
create_destination_list 22 11.9 0.001 0.002 0.001 0.002
update_motion_COUNTERS 1 7.0 0.001 0.002 0.001 0.002
pw_scale 119 10.3 0.001 0.002 0.001 0.002
read_qs_section 1 3.0 0.001 0.002 0.001 0.002
pw_grid_assign 4 8.0 0.001 0.001 0.001 0.002
fix_atom_control 11 3.9 0.001 0.002 0.001 0.002
qs_scf_post_charges 11 6.9 0.000 0.001 0.001 0.002
ot_readwrite_input 11 8.9 0.000 0.002 0.000 0.002
sg_erf 5 10.0 0.001 0.001 0.001 0.001
scf_env_release 3 4.0 0.001 0.001 0.001 0.001
cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001
mp_max_r 1 3.0 0.000 0.001 0.000 0.001
topology_coordinate_pack_2 1 4.0 0.000 0.001 0.000 0.001
topology_constraint_pack 1 3.0 0.000 0.000 0.000 0.001
qs_efield_local_operator 119 10.3 0.000 0.001 0.000 0.001
dbcsr_get_global_col_map 2286 13.5 0.001 0.001 0.001 0.001
topology_generate_molecule_PAR 1 5.0 0.000 0.001 0.000 0.001
wfi_create 1 3.0 0.000 0.001 0.000 0.001
topology_generate_bond_2 1 5.0 0.000 0.001 0.000 0.001
mp_cart_rank 987 15.0 0.001 0.001 0.001 0.001
set_mo_occupation_1 120 9.4 0.000 0.001 0.000 0.001
topology_generate_bond_6 1 5.0 0.000 0.001 0.000 0.001
cp_ddapc_init 11 7.9 0.000 0.001 0.000 0.001
external_c_potential 22 5.9 0.000 0.001 0.000 0.001
topology_connectivity_pack_6 1 4.0 0.000 0.001 0.000 0.001
calculate_atom_vxc_lda 12 11.0 0.001 0.001 0.001 0.001
scf_c_write_parameters 1 3.0 0.000 0.001 0.000 0.001
topology_connectivity_pack_10 1 4.0 0.000 0.001 0.000 0.001
topology_connectivity_pack_13 1 4.0 0.000 0.001 0.000 0.001
topology_coordinate_pack_1 1 4.0 0.000 0.001 0.000 0.001
init_cube_info 4 6.0 0.001 0.001 0.001 0.001
external_read_density 11 6.9 0.000 0.001 0.000 0.001
qs_scf_post_transport 11 8.9 0.000 0.001 0.000 0.001
create_local_fixd_list 11 4.9 0.000 0.001 0.000 0.001
qs_ks_did_change 130 7.7 0.000 0.001 0.000 0.001
sort_neighbor_lists 1 7.0 0.000 0.001 0.000 0.001
mp_sum_r 1 3.0 0.000 0.001 0.000 0.001
compute_averages 10 5.0 0.000 0.001 0.000 0.001
calculate_ecore_efield 22 5.9 0.000 0.001 0.000 0.001
mp_max_d 1 1.0 0.000 0.001 0.000 0.001
update_motion_AVERAGES 1 7.0 0.000 0.001 0.000 0.001
check_generate_mol 1 6.0 0.000 0.001 0.000 0.001
qs_scf_post_ps_implicit 11 8.9 0.000 0.001 0.000 0.001
topology_connectivity_pack_11 1 4.0 0.000 0.001 0.000 0.001
scf_env_create 1 5.0 0.000 0.001 0.000 0.001
allocate_qs_energy 1 3.0 0.000 0.001 0.000 0.001
pw_poisson_rebuild 119 11.3 0.000 0.001 0.000 0.001
create_grid_atom 2 9.0 0.000 0.001 0.000 0.001
cp_fm_release 330 11.5 0.000 0.001 0.000 0.001
read_binary_coordinates 1 3.0 0.000 0.001 0.000 0.001
pw_create 382 12.9 0.000 0.001 0.000 0.001
qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001
topology_generate_bond_1 1 5.0 0.000 0.001 0.000 0.001
topology_connectivity_pack_4 1 4.0 0.000 0.001 0.000 0.001
topology_connectivity_pack_3 1 4.0 0.000 0.001 0.000 0.001
topology_connectivity_pack_14 1 4.0 0.000 0.001 0.000 0.001
topology_connectivity_pack_13_ 1 4.0 0.000 0.001 0.000 0.001
topology_connectivity_pack_12 1 4.0 0.000 0.001 0.000 0.001
resp_fit 11 7.9 0.000 0.001 0.000 0.001
topology_coordinate_pack_7a 1 4.0 0.000 0.001 0.000 0.001
release_fast_vec_access 3338 15.0 0.001 0.001 0.001 0.001
dbcsr_mm_hostdrv_init 2286 17.5 0.001 0.001 0.001 0.001
topology_constraint_pack_7 1 4.0 0.000 0.001 0.000 0.001
atom_relint_setup 2 9.0 0.000 0.001 0.000 0.001
topology_connectivity_pack_2 1 4.0 0.000 0.001 0.000 0.001
initialize_cascade 1 4.0 0.000 0.001 0.000 0.001
topology_coordinate_pack_5 1 4.0 0.000 0.001 0.000 0.001
topology_generate_onfo 1 4.0 0.000 0.001 0.000 0.001
wfn_mix 11 6.9 0.000 0.001 0.000 0.001
kpoint_initialize 1 2.0 0.000 0.001 0.000 0.001
qs_efield_berry_phase 119 10.3 0.000 0.001 0.000 0.001
contract2 15 10.0 0.000 0.001 0.000 0.001
topology_connectivity_pack_11_ 1 4.0 0.000 0.001 0.000 0.001
add_external_potential 11 3.9 0.000 0.001 0.000 0.001
topology_muc 1 4.0 0.000 0.001 0.000 0.001
destroy_preconditioner 1 3.0 0.000 0.000 0.000 0.001
topology_constraint_pack_2 1 4.0 0.000 0.001 0.000 0.001
topology_connectivity_pack_12_ 1 4.0 0.000 0.001 0.000 0.001
dump_info_core_hamiltonian 22 6.9 0.000 0.000 0.000 0.000
read_topology_section 1 3.0 0.000 0.000 0.000 0.000
topology_connectivity_pack_5 1 4.0 0.000 0.000 0.000 0.000
metadyn_read 1 2.0 0.000 0.000 0.000 0.000
topology_constraint_pack_3 1 4.0 0.000 0.000 0.000 0.000
cp_fm_scale_and_add 24 9.0 0.000 0.000 0.000 0.000
fist_neighbor_init 1 8.0 0.000 0.000 0.000 0.000
free_energy_evaluate 10 3.0 0.000 0.000 0.000 0.000
topology_constraint_pack_5 1 4.0 0.000 0.000 0.000 0.000
topology_coordinate_pack_89 1 4.0 0.000 0.000 0.000 0.000
topology_constraint_pack_6 1 4.0 0.000 0.000 0.000 0.000
pw_env_create 1 5.0 0.000 0.000 0.000 0.000
mp_min_lv 4 8.0 0.000 0.000 0.000 0.000
pw_poisson_set 1 6.0 0.000 0.000 0.000 0.000
mp_cart_coords 1008 11.6 0.000 0.000 0.000 0.000
write_symmetry 1 3.0 0.000 0.000 0.000 0.000
write_molecule_kind_set 1 3.0 0.000 0.000 0.000 0.000
mp_max_lv 4 8.0 0.000 0.000 0.000 0.000
ps_implicit_release 1 2.0 0.000 0.000 0.000 0.000
dbcsr_verify_matrix 22 9.9 0.000 0.000 0.000 0.000
rs_grid_create 26 9.3 0.000 0.000 0.000 0.000
mp_max_rv 1 3.0 0.000 0.000 0.000 0.000
temperature_control 10 3.0 0.000 0.000 0.000 0.000
cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000
remove_restart_info 1 2.0 0.000 0.000 0.000 0.000
dbcsr_filter_anytype 163 9.7 0.000 0.000 0.000 0.000
topology_connectivity_pack_9 1 4.0 0.000 0.000 0.000 0.000
topology_coordinate_pack_11 1 4.0 0.000 0.000 0.000 0.000
calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000
transport_current 11 9.9 0.000 0.000 0.000 0.000
comvel_control 10 3.0 0.000 0.000 0.000 0.000
write_dm_binary_restart 11 8.9 0.000 0.000 0.000 0.000
write_ks_matrix_csr 11 8.9 0.000 0.000 0.000 0.000
write_s_matrix_csr 11 8.9 0.000 0.000 0.000 0.000
section_velocity_val_set 1 7.0 0.000 0.000 0.000 0.000
write_mos_molden 11 8.9 0.000 0.000 0.000 0.000
topology_set_atm_mass 1 4.0 0.000 0.000 0.000 0.000
qs_scf_post_moments 11 6.9 0.000 0.000 0.000 0.000
qs_scf_post_efg 11 6.9 0.000 0.000 0.000 0.000
qs_scf_post_molopt 11 6.9 0.000 0.000 0.000 0.000
write_adjacency_matrix 11 8.9 0.000 0.000 0.000 0.000
qs_scf_post_xray 11 6.9 0.000 0.000 0.000 0.000
qs_scf_post_epr 11 6.9 0.000 0.000 0.000 0.000
mp_sum_lm3 1 3.0 0.000 0.000 0.000 0.000
qs_scf_post_elf 11 6.9 0.000 0.000 0.000 0.000
atom2d_cleanup 11 7.9 0.000 0.000 0.000 0.000
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2019-07-21 09:56:05.527
***** ** *** *** ** PROGRAM RAN ON r1i3n0
** **** ****** PROGRAM RAN BY s1887443
***** ** ** ** ** PROGRAM PROCESS ID 68882
**** ** ******* ** PROGRAM STOPPED IN /lustre/home/d167/s1887443/scc/cp2k/e
xperiments/test
-------------- next part --------------
DBCSR| Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2019-07-19 12:55:02.842
***** ** *** *** ** PROGRAM STARTED ON r1i2n7
** **** ****** PROGRAM STARTED BY s1887443
***** ** ** ** ** PROGRAM PROCESS ID 1160
**** ** ******* ** PROGRAM STARTED IN /lustre/home/d167/s1887443/scc/cp2k/e
xperiments/single-node/libs-o3/H2O/1
CP2K| version string: CP2K version 6.1
CP2K| source code revision number: svn:18464
CP2K| cp2kflags: omp libint fftw3 parallel mpi3 scalapack xsmm libderiv_max_am1
CP2K| =6 libint_max_am=7 max_contr=4 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Jul 11 00:12:08 BST 2019
CP2K| Program compiled on r1i3n0
CP2K| Program compiled for broadwell-o3-libs
CP2K| Data directory path /lustre/home/d167/s1887443/scc/cp2k/data
CP2K| Input file name /lustre/home/d167/s1887443/scc/cp2k/tests/QS/bench
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name GTH_BASIS_SETS
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-64
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type MD
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 36
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2695 v4 @ 2.10GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 263773884 263773884 263773884 263773884
MEMORY| MemFree 258534596 258534596 258534596 258534596
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 1060080 1060080 1060080 1060080
MEMORY| Slab 541180 541180 541180 541180
MEMORY| SReclaimable 104968 104968 104968 104968
MEMORY| MemLikelyFree 259699644 259699644 259699644 259699644
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2018) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 192
- Shell sets: 384
- Shells: 1152
- Primitive Cartesian functions: 1344
- Cartesian basis functions: 2688
- Spherical basis functions: 2560
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVE
MD| Number of Time Steps 10
MD| Time Step [fs] 0.50
MD| Temperature [K] 300.00
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 H2O-64-pos-1.xyz
MD| Velocities 1 H2O-64-vel-1.xyz
MD| Energies 1 H2O-64-1.ener
MD| Dump 20 H2O-64-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.174175353E+09 0.187507692E+09 0.199545123E+09
ROT| X -0.734964520 0.242599134 0.633224142
ROT| Y -0.044883650 0.914361712 -0.402402930
ROT| Z -0.676618513 -0.324173287 -0.661134682
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 192
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 573
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
************************** Velocities initialization **************************
Initial Temperature 300.00 K
COM velocity: -0.000000000000 -0.000000000000 -0.000000000000
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.01332027 -1059.3825079557 -1.06E+03
2 OT DIIS 0.15E+00 0.5 0.00868183 -1073.0837973670 -1.37E+01
3 OT DIIS 0.15E+00 0.5 0.00608177 -1082.3329449393 -9.25E+00
4 OT DIIS 0.15E+00 0.5 0.00420419 -1088.9991944739 -6.67E+00
5 OT DIIS 0.15E+00 0.5 0.00319228 -1092.5975694249 -3.60E+00
6 OT DIIS 0.15E+00 0.5 0.00242089 -1095.2728736089 -2.68E+00
7 OT DIIS 0.15E+00 0.5 0.00180823 -1097.1827110188 -1.91E+00
8 OT DIIS 0.15E+00 0.5 0.00136563 -1098.4047633189 -1.22E+00
9 OT DIIS 0.15E+00 0.5 0.00107154 -1099.0957253931 -6.91E-01
10 OT DIIS 0.15E+00 0.5 0.00085958 -1099.5568478897 -4.61E-01
11 OT DIIS 0.15E+00 0.5 0.00070902 -1099.8674344588 -3.11E-01
12 OT DIIS 0.15E+00 0.5 0.00059349 -1100.0778291172 -2.10E-01
13 OT DIIS 0.15E+00 0.5 0.00050949 -1100.2324062136 -1.55E-01
14 OT DIIS 0.15E+00 0.5 0.00044833 -1100.3361495732 -1.04E-01
15 OT DIIS 0.15E+00 0.5 0.00039690 -1100.4341573205 -9.80E-02
16 OT DIIS 0.15E+00 0.5 0.00035862 -1100.5038829257 -6.97E-02
17 OT DIIS 0.15E+00 0.5 0.00034534 -1100.5572959989 -5.34E-02
18 OT DIIS 0.15E+00 0.5 0.00034139 -1100.5793052943 -2.20E-02
19 OT DIIS 0.15E+00 0.5 0.00033463 -1100.5947747725 -1.55E-02
20 OT SD 0.15E+00 0.5 0.00033658 -1100.6056260666 -1.09E-02
21 OT DIIS 0.15E+00 0.5 0.00033500 -1100.6167319763 -1.11E-02
22 OT DIIS 0.15E+00 0.5 0.00032752 -1100.6181772877 -1.45E-03
23 OT DIIS 0.15E+00 0.5 0.00032184 -1100.6243788064 -6.20E-03
24 OT DIIS 0.15E+00 0.5 0.00030944 -1100.6371111614 -1.27E-02
25 OT SD 0.15E+00 0.5 0.00030022 -1100.6455945048 -8.48E-03
26 OT DIIS 0.15E+00 0.5 0.00029911 -1100.6544335251 -8.84E-03
27 OT DIIS 0.15E+00 0.5 0.00028894 -1100.6591662825 -4.73E-03
28 OT SD 0.15E+00 0.5 0.00028473 -1100.6665469323 -7.38E-03
29 OT SD 0.15E+00 0.5 0.00028442 -1100.6745080801 -7.96E-03
30 OT SD 0.15E+00 0.5 0.00028480 -1100.6824637366 -7.96E-03
31 OT SD 0.15E+00 0.5 0.00028544 -1100.6904451527 -7.98E-03
32 OT DIIS 0.15E+00 0.5 0.00028617 -1100.6984643086 -8.02E-03
33 OT SD 0.15E+00 0.5 0.00033212 -1100.7435639635 -4.51E-02
34 OT SD 0.15E+00 0.5 0.00031463 -1100.7540641967 -1.05E-02
35 OT SD 0.15E+00 0.5 0.00030588 -1100.7636402126 -9.58E-03
36 OT SD 0.15E+00 0.5 0.00030057 -1100.7727489684 -9.11E-03
37 OT SD 0.15E+00 0.5 0.00029679 -1100.7815697670 -8.82E-03
38 OT SD 0.15E+00 0.5 0.00029367 -1100.7901809977 -8.61E-03
39 OT DIIS 0.15E+00 0.5 0.00029082 -1100.7986166933 -8.44E-03
40 OT SD 0.15E+00 0.5 0.00016832 -1100.9875398760 -1.89E-01
41 OT DIIS 0.15E+00 0.5 0.00014749 -1100.9901042383 -2.56E-03
42 OT DIIS 0.15E+00 0.5 0.00023359 -1100.9860270224 4.08E-03
43 OT DIIS 0.15E+00 0.5 0.00017591 -1100.9988969361 -1.29E-02
44 OT DIIS 0.15E+00 0.5 0.00022226 -1101.0010831346 -2.19E-03
45 OT DIIS 0.15E+00 0.5 0.00015342 -1101.0160500107 -1.50E-02
46 OT DIIS 0.15E+00 0.5 0.00005874 -1101.0255699554 -9.52E-03
47 OT DIIS 0.15E+00 0.5 0.00007360 -1101.0255460653 2.39E-05
48 OT DIIS 0.15E+00 0.5 0.00005773 -1101.0267774769 -1.23E-03
49 OT DIIS 0.15E+00 0.5 0.00005383 -1101.0275719805 -7.95E-04
50 OT DIIS 0.15E+00 0.5 0.00004287 -1101.0287889097 -1.22E-03
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: -512.0000015470 -0.0000015470
Core density on regular grids: 512.0000000045 0.0000000045
Total charge density on r-space grids: -0.0000015425
Total charge density g-space grids: -0.0000015425
Overlap energy of the core charge distribution: 0.00000562599749
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 825.29378519415548
Hartree energy: 1145.26167274462750
Exchange-correlation energy: -266.27925753592797
Total energy: -1101.02878890969714
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.031006970654062
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.110103100697E+04
INITIAL KINETIC ENERGY[hartree] = 0.272187778755E+00
INITIAL TEMPERATURE[K] = 300.000
INITIAL VOLUME[bohr^3] = 0.129095421321E+05
INITIAL CELL LNTHS[bohr] = 0.2345868E+02 0.2345868E+02 0.2345868E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00024949 -1101.0278031975 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00016075 -1101.0327091508 -4.91E-03
3 OT DIIS 0.15E+00 0.4 0.00009050 -1101.0362863175 -3.58E-03
4 OT DIIS 0.15E+00 0.4 0.00006199 -1101.0377277257 -1.44E-03
5 OT DIIS 0.15E+00 0.4 0.00003797 -1101.0386877894 -9.60E-04
6 OT DIIS 0.15E+00 0.4 0.00002205 -1101.0391017619 -4.14E-04
7 OT DIIS 0.15E+00 0.4 0.00001260 -1101.0392355450 -1.34E-04
8 OT DIIS 0.15E+00 0.4 0.00000723 -1101.0392767826 -4.12E-05
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -512.0000014905 -0.0000014905
Core density on regular grids: 511.9999999975 -0.0000000025
Total charge density on r-space grids: -0.0000014931
Total charge density g-space grids: -0.0000014931
Overlap energy of the core charge distribution: 0.00000554074590
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 824.99709670367236
Hartree energy: 1145.47089243720143
Exchange-correlation energy: -266.20227652568735
Total energy: -1101.03927678261698
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.039289563987268
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 1
TIME [fs] = 0.500000
CONSERVED QUANTITY [hartree] = -0.110076554067E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 28.70 28.70
ENERGY DRIFT PER ATOM [K] = -0.110545477203E+02 0.000000000000E+00
POTENTIAL ENERGY[hartree] = -0.110103928956E+04 -0.110103928956E+04
KINETIC ENERGY [hartree] = 0.273748891513E+00 0.273748891513E+00
TEMPERATURE [K] = 301.721 301.721
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00018187 -1101.0453213822 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00012503 -1101.0480054191 -2.68E-03
3 OT DIIS 0.15E+00 0.4 0.00007517 -1101.0503828145 -2.38E-03
4 OT DIIS 0.15E+00 0.4 0.00005150 -1101.0514777106 -1.09E-03
5 OT DIIS 0.15E+00 0.4 0.00002882 -1101.0522243706 -7.47E-04
6 OT DIIS 0.15E+00 0.4 0.00001712 -1101.0524515284 -2.27E-04
7 OT DIIS 0.15E+00 0.4 0.00000972 -1101.0525297372 -7.82E-05
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -512.0000014194 -0.0000014194
Core density on regular grids: 511.9999999954 -0.0000000046
Total charge density on r-space grids: -0.0000014240
Total charge density g-space grids: -0.0000014240
Overlap energy of the core charge distribution: 0.00000508717620
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 823.99099498803525
Hartree energy: 1146.19319011611469
Exchange-correlation energy: -265.93172499002355
Total energy: -1101.05252973724691
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.052553905907189
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 2
TIME [fs] = 1.000000
CONSERVED QUANTITY [hartree] = -0.110076574941E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 4.00 16.35
ENERGY DRIFT PER ATOM [K] = -0.113978549681E+02 -0.569892748405E+01
POTENTIAL ENERGY[hartree] = -0.110105255391E+04 -0.110104592173E+04
KINETIC ENERGY [hartree] = 0.286804492826E+00 0.280276692169E+00
TEMPERATURE [K] = 316.110 308.915
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00016599 -1101.0673401808 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00011755 -1101.0696106474 -2.27E-03
3 OT DIIS 0.15E+00 0.4 0.00007010 -1101.0718403938 -2.23E-03
4 OT DIIS 0.15E+00 0.5 0.00004686 -1101.0728159792 -9.76E-04
5 OT DIIS 0.15E+00 0.4 0.00002506 -1101.0734352745 -6.19E-04
6 OT DIIS 0.15E+00 0.4 0.00001526 -1101.0735929641 -1.58E-04
7 OT DIIS 0.15E+00 0.4 0.00000857 -1101.0736544803 -6.15E-05
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -512.0000013333 -0.0000013333
Core density on regular grids: 511.9999999979 -0.0000000021
Total charge density on r-space grids: -0.0000013354
Total charge density g-space grids: -0.0000013354
Overlap energy of the core charge distribution: 0.00000421676059
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 822.43891721580076
Hartree energy: 1147.30180931053246
Exchange-correlation energy: -265.50939028486812
Total energy: -1101.07365448032351
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.073673404307556
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 3
TIME [fs] = 1.500000
CONSERVED QUANTITY [hartree] = -0.110076623801E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 4.07 12.26
ENERGY DRIFT PER ATOM [K] = -0.122014235590E+02 -0.786642617571E+01
POTENTIAL ENERGY[hartree] = -0.110107367340E+04 -0.110105517229E+04
KINETIC ENERGY [hartree] = 0.307435398584E+00 0.289329594308E+00
TEMPERATURE [K] = 338.849 318.893
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00016900 -1101.0882815792 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00012004 -1101.0906392120 -2.36E-03
3 OT DIIS 0.15E+00 0.4 0.00006991 -1101.0929761671 -2.34E-03
4 OT DIIS 0.15E+00 0.4 0.00004370 -1101.0939498196 -9.74E-04
5 OT DIIS 0.15E+00 0.4 0.00002172 -1101.0944515377 -5.02E-04
6 OT DIIS 0.15E+00 0.4 0.00001364 -1101.0945537971 -1.02E-04
7 OT DIIS 0.15E+00 0.4 0.00000750 -1101.0946004838 -4.67E-05
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -512.0000012177 -0.0000012177
Core density on regular grids: 512.0000000002 0.0000000002
Total charge density on r-space grids: -0.0000012176
Total charge density g-space grids: -0.0000012176
Overlap energy of the core charge distribution: 0.00000308048338
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 820.48664268915309
Hartree energy: 1148.70443612235044
Exchange-correlation energy: -264.98068743720501
Total energy: -1101.09460048376741
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.094614859844796
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 4
TIME [fs] = 2.000000
CONSERVED QUANTITY [hartree] = -0.110076681835E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 4.06 10.21
ENERGY DRIFT PER ATOM [K] = -0.131558942625E+02 -0.918879319741E+01
POTENTIAL ENERGY[hartree] = -0.110109461486E+04 -0.110106503293E+04
KINETIC ENERGY [hartree] = 0.327796508688E+00 0.298946322903E+00
TEMPERATURE [K] = 361.291 329.493
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00006426 -1101.1044110237 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00005315 -1101.1047787984 -3.68E-04
3 OT DIIS 0.15E+00 0.4 0.00003232 -1101.1054483798 -6.70E-04
4 OT DIIS 0.15E+00 0.4 0.00002194 -1101.1057147872 -2.66E-04
5 OT DIIS 0.15E+00 0.4 0.00001212 -1101.1058730945 -1.58E-04
6 OT DIIS 0.15E+00 0.4 0.00000783 -1101.1059135973 -4.05E-05
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -512.0000010688 -0.0000010688
Core density on regular grids: 511.9999999989 -0.0000000011
Total charge density on r-space grids: -0.0000010699
Total charge density g-space grids: -0.0000010699
Overlap energy of the core charge distribution: 0.00000200945111
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 818.39013739172788
Hartree energy: 1150.21806252091665
Exchange-correlation energy: -264.40912058081375
Total energy: -1101.10591359726754
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.105932128864879
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 5
TIME [fs] = 2.500000
CONSERVED QUANTITY [hartree] = -0.110076715532E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 3.60 8.89
ENERGY DRIFT PER ATOM [K] = -0.137100852033E+02 -0.100930515986E+02
POTENTIAL ENERGY[hartree] = -0.110110593213E+04 -0.110107321277E+04
KINETIC ENERGY [hartree] = 0.338776813796E+00 0.306912421081E+00
TEMPERATURE [K] = 373.393 338.273
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00004706 -1101.1011339815 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00003814 -1101.1013293809 -1.95E-04
3 OT DIIS 0.15E+00 0.4 0.00002079 -1101.1016568934 -3.28E-04
4 OT DIIS 0.15E+00 0.4 0.00001223 -1101.1017643462 -1.07E-04
5 OT DIIS 0.15E+00 0.4 0.00000730 -1101.1018023382 -3.80E-05
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -512.0000009008 -0.0000009008
Core density on regular grids: 511.9999999941 -0.0000000059
Total charge density on r-space grids: -0.0000009067
Total charge density g-space grids: -0.0000009067
Overlap energy of the core charge distribution: 0.00000123724779
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 816.35636953445601
Hartree energy: 1151.70037309178224
Exchange-correlation energy: -263.85355126310674
Total energy: -1101.10180233817005
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.101815178019478
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 6
TIME [fs] = 3.000000
CONSERVED QUANTITY [hartree] = -0.110076702437E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 3.16 7.93
ENERGY DRIFT PER ATOM [K] = -0.134947243552E+02 -0.106599970580E+02
POTENTIAL ENERGY[hartree] = -0.110110181518E+04 -0.110107797984E+04
KINETIC ENERGY [hartree] = 0.334790808494E+00 0.311558818983E+00
TEMPERATURE [K] = 369.000 343.394
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00004011 -1101.0829342810 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00003295 -1101.0830775657 -1.43E-04
3 OT DIIS 0.15E+00 0.4 0.00001490 -1101.0833518754 -2.74E-04
4 OT DIIS 0.15E+00 0.4 0.00000897 -1101.0834071080 -5.52E-05
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -512.0000007415 -0.0000007415
Core density on regular grids: 511.9999999906 -0.0000000094
Total charge density on r-space grids: -0.0000007508
Total charge density g-space grids: -0.0000007508
Overlap energy of the core charge distribution: 0.00000077877949
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 814.58618751200549
Hartree energy: 1153.00177219567036
Exchange-correlation energy: -263.36637265589519
Total energy: -1101.08340710798939
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.083423184814137
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 7
TIME [fs] = 3.500000
CONSERVED QUANTITY [hartree] = -0.110076647588E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 2.75 7.19
ENERGY DRIFT PER ATOM [K] = -0.125926397317E+02 -0.109360888685E+02
POTENTIAL ENERGY[hartree] = -0.110108342318E+04 -0.110107875746E+04
KINETIC ENERGY [hartree] = 0.316947308490E+00 0.312328603199E+00
TEMPERATURE [K] = 349.333 344.242
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00003934 -1101.0575993375 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00003220 -1101.0577372339 -1.38E-04
3 OT DIIS 0.15E+00 0.4 0.00001302 -1101.0580145435 -2.77E-04
4 OT DIIS 0.15E+00 0.4 0.00000937 -1101.0580508352 -3.63E-05
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -512.0000006088 -0.0000006088
Core density on regular grids: 511.9999999927 -0.0000000073
Total charge density on r-space grids: -0.0000006162
Total charge density g-space grids: -0.0000006162
Overlap energy of the core charge distribution: 0.00000054143077
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 813.21035139301648
Hartree energy: 1154.02258427293714
Exchange-correlation energy: -262.98599210403421
Total energy: -1101.05805083519931
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.058072647109157
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 8
TIME [fs] = 4.000000
CONSERVED QUANTITY [hartree] = -0.110076580471E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 2.72 6.63
ENERGY DRIFT PER ATOM [K] = -0.114888012842E+02 -0.110051779205E+02
POTENTIAL ENERGY[hartree] = -0.110105807265E+04 -0.110107617186E+04
KINETIC ENERGY [hartree] = 0.292267936072E+00 0.309821019808E+00
TEMPERATURE [K] = 322.132 341.479
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00004063 -1101.0348904328 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00003307 -1101.0350368939 -1.46E-04
3 OT DIIS 0.15E+00 0.4 0.00001525 -1101.0353096358 -2.73E-04
4 OT DIIS 0.15E+00 0.4 0.00001093 -1101.0353590214 -4.94E-05
5 OT DIIS 0.15E+00 0.4 0.00000786 -1101.0353880728 -2.91E-05
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -512.0000004818 -0.0000004818
Core density on regular grids: 511.9999999968 -0.0000000032
Total charge density on r-space grids: -0.0000004851
Total charge density g-space grids: -0.0000004851
Overlap energy of the core charge distribution: 0.00000043858940
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 812.31303126912803
Hartree energy: 1154.69416749631341
Exchange-correlation energy: -262.73759233824450
Total energy: -1101.03538807276323
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.035410333159689
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 9
TIME [fs] = 4.500000
CONSERVED QUANTITY [hartree] = -0.110076529419E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 3.19 6.25
ENERGY DRIFT PER ATOM [K] = -0.106491652714E+02 -0.109656209595E+02
POTENTIAL ENERGY[hartree] = -0.110103541033E+04 -0.110107164280E+04
KINETIC ENERGY [hartree] = 0.270116144786E+00 0.305409367028E+00
TEMPERATURE [K] = 297.717 336.616
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.4 0.00004272 -1101.0227185823 -1.10E+03
2 OT DIIS 0.15E+00 0.4 0.00003547 -1101.0228816341 -1.63E-04
3 OT DIIS 0.15E+00 0.4 0.00001954 -1101.0231905787 -3.09E-04
4 OT DIIS 0.15E+00 0.4 0.00001351 -1101.0232865832 -9.60E-05
5 OT DIIS 0.15E+00 0.4 0.00000909 -1101.0233423692 -5.58E-05
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -512.0000003316 -0.0000003316
Core density on regular grids: 511.9999999981 -0.0000000019
Total charge density on r-space grids: -0.0000003335
Total charge density g-space grids: -0.0000003335
Overlap energy of the core charge distribution: 0.00000042270337
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 811.91272338369356
Hartree energy: 1154.99784951708989
Exchange-correlation energy: -262.62892075412799
Total energy: -1101.02334236919069
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1101.023374986890531
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 10
TIME [fs] = 5.000000
CONSERVED QUANTITY [hartree] = -0.110076505584E+04
INSTANTANEOUS AVERAGES
CPU TIME [s] = 3.16 5.94
ENERGY DRIFT PER ATOM [K] = -0.102571583494E+02 -0.108947746985E+02
POTENTIAL ENERGY[hartree] = -0.110102337499E+04 -0.110106681602E+04
KINETIC ENERGY [hartree] = 0.258319149916E+00 0.300700345316E+00
TEMPERATURE [K] = 284.714 331.426
*******************************************************************************
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 32 x 32 207618048 0.0% 100.0% 0.0%
flops 22 x 32 x 32 253755392 0.0% 100.0% 0.0%
flops 64 x 64 x 64 3359637504 0.0% 100.0% 0.0%
flops 64 x 64 x 32 3359637504 0.0% 100.0% 0.0%
flops 32 x 32 x 32 3359637504 0.0% 100.0% 0.0%
flops 32 x 32 x 64 3359637504 0.0% 100.0% 0.0%
flops 32 x 64 x 64 3359637504 0.0% 100.0% 0.0%
flops 32 x 64 x 32 3359637504 0.0% 100.0% 0.0%
flops 64 x 32 x 64 3359637504 0.0% 100.0% 0.0%
flops 64 x 32 x 32 3359637504 0.0% 100.0% 0.0%
flops 64 x 64 x 422 11643256832 100.0% 0.0% 0.0%
flops 32 x 32 x 422 11643256832 100.0% 0.0% 0.0%
flops 32 x 64 x 422 11643256832 100.0% 0.0% 0.0%
flops 64 x 32 x 422 11643256832 100.0% 0.0% 0.0%
flops 64 x 64 x 427 11781210112 100.0% 0.0% 0.0%
flops 32 x 32 x 427 11781210112 100.0% 0.0% 0.0%
flops 32 x 64 x 427 11781210112 100.0% 0.0% 0.0%
flops 64 x 32 x 427 11781210112 100.0% 0.0% 0.0%
flops 64 x 64 x 431 11891572736 100.0% 0.0% 0.0%
flops 32 x 32 x 431 11891572736 100.0% 0.0% 0.0%
flops 32 x 64 x 431 11891572736 100.0% 0.0% 0.0%
flops 64 x 32 x 431 11891572736 100.0% 0.0% 0.0%
flops 422 x 32 x 32 14325907456 100.0% 0.0% 0.0%
flops 422 x 32 x 64 14325907456 100.0% 0.0% 0.0%
flops 422 x 64 x 32 14325907456 100.0% 0.0% 0.0%
flops 422 x 64 x 64 14325907456 100.0% 0.0% 0.0%
flops 427 x 32 x 32 14495645696 100.0% 0.0% 0.0%
flops 427 x 32 x 64 14495645696 100.0% 0.0% 0.0%
flops 427 x 64 x 64 14495645696 100.0% 0.0% 0.0%
flops 427 x 64 x 32 14495645696 100.0% 0.0% 0.0%
flops 431 x 64 x 64 14631436288 100.0% 0.0% 0.0%
flops 431 x 64 x 32 14631436288 100.0% 0.0% 0.0%
flops 431 x 32 x 64 14631436288 100.0% 0.0% 0.0%
flops 431 x 32 x 32 14631436288 100.0% 0.0% 0.0%
flops 422 x 32 x 422 21700603904 100.0% 0.0% 0.0%
flops 422 x 64 x 422 21700603904 100.0% 0.0% 0.0%
flops 427 x 32 x 422 21957720064 100.0% 0.0% 0.0%
flops 427 x 64 x 422 21957720064 100.0% 0.0% 0.0%
flops 422 x 32 x 427 21957720064 100.0% 0.0% 0.0%
flops 422 x 64 x 427 21957720064 100.0% 0.0% 0.0%
flops 9 x 9 x 64 22084130304 0.0% 100.0% 0.0%
flops 9 x 9 x 32 22084130304 0.0% 100.0% 0.0%
flops 431 x 64 x 422 22163412992 100.0% 0.0% 0.0%
flops 422 x 32 x 431 22163412992 100.0% 0.0% 0.0%
flops 422 x 64 x 431 22163412992 100.0% 0.0% 0.0%
flops 431 x 32 x 422 22163412992 100.0% 0.0% 0.0%
flops 427 x 32 x 427 22217882624 100.0% 0.0% 0.0%
flops 427 x 64 x 427 22217882624 100.0% 0.0% 0.0%
flops 431 x 64 x 427 22426012672 100.0% 0.0% 0.0%
flops 427 x 32 x 431 22426012672 100.0% 0.0% 0.0%
flops 427 x 64 x 431 22426012672 100.0% 0.0% 0.0%
flops 431 x 32 x 427 22426012672 100.0% 0.0% 0.0%
flops 431 x 64 x 431 22636092416 100.0% 0.0% 0.0%
flops 431 x 32 x 431 22636092416 100.0% 0.0% 0.0%
flops 22 x 9 x 64 26917862400 0.0% 100.0% 0.0%
flops 22 x 9 x 32 26917862400 0.0% 100.0% 0.0%
flops 9 x 22 x 64 26942750208 0.0% 100.0% 0.0%
flops 9 x 22 x 32 26942750208 0.0% 100.0% 0.0%
flops 22 x 22 x 64 33503641600 0.0% 100.0% 0.0%
flops 22 x 22 x 32 33503641600 0.0% 100.0% 0.0%
flops 9 x 32 x 9 185405884416 0.0% 100.0% 0.0%
flops 22 x 32 x 9 227871249408 0.0% 100.0% 0.0%
flops 9 x 32 x 22 227871249408 0.0% 100.0% 0.0%
flops 22 x 32 x 22 279130931200 0.0% 100.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 38.0% 62.0% 0.0%
flops max/rank 79.857072E+09 41.3% 58.7% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 95547222 0.2% 99.8% 0.0%
number of processed stacks 753676 30.3% 69.7% 0.0%
average stack size 1.0 181.5 0.0
marketing flops 2.107629E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 137.797632E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 822960
MPI messages size (bytes):
total size 161.737343E+09
min size 0.000000E+00
max size 1.486088E+06
average size 196.531234E+03
MPI breakdown and total messages size (bytes):
size <= 128 5610 0
128 < size <= 8192 169820 1391165440
8192 < size <= 32768 212110 4169891840
32768 < size <= 131072 243000 26542080000
131072 < size <= 4194304 192420 129634037440
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 132
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 158
MP_Bcast 3698 62234.
MP_Allreduce 22185 168.
MP_Sync 54
MP_Alltoall 10509 473226.
MP_ISendRecv 16660 18700.
MP_Wait 185806
MP_comm_split 50
MP_ISend 75692 84322.
MP_IRecv 75692 82614.
MP_Memory 91954
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 6.1, the CP2K developers group (2018).
CP2K is freely available from https://www.cp2k.org/ .
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
http://dx.doi.org/10.1002/9781118670712.ch8
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
http://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
http://dx.doi.org/10.1002/wcms.1159
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
http://dx.doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
http://dx.doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
http://dx.doi.org/10.1109/JPROC.2004.840301
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
http://dx.doi.org/10.1063/1.1543154
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
http://dx.doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
http://dx.doi.org/10.1080/002689797170220
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
http://dx.doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.006 0.010 59.538 59.539
qs_mol_dyn_low 1 2.0 0.003 0.003 59.421 59.428
qs_forces 11 3.9 0.002 0.002 59.376 59.377
qs_energies 11 4.9 0.001 0.001 54.579 54.589
scf_env_do_scf 11 5.9 0.000 0.001 50.344 50.348
scf_env_do_scf_inner_loop 108 6.5 0.005 0.033 46.812 46.813
velocity_verlet 10 3.0 0.001 0.002 35.132 35.134
rebuild_ks_matrix 119 8.3 0.001 0.001 26.066 26.307
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.016 26.065 26.307
qs_ks_update_qs_env 119 7.6 0.001 0.001 22.635 22.853
sum_up_and_integrate 119 10.3 0.040 0.047 22.262 22.287
integrate_v_rspace 119 11.3 17.583 18.171 22.222 22.248
qs_rho_update_rho 119 7.7 0.001 0.001 19.024 19.030
calculate_rho_elec 119 8.7 14.174 14.619 19.023 19.030
dbcsr_multiply_generic 2286 12.5 0.093 0.097 10.324 10.692
qs_scf_new_mos 108 7.5 0.001 0.001 9.095 9.375
qs_scf_loop_do_ot 108 8.5 0.001 0.001 9.095 9.374
ot_scf_mini 108 9.5 0.005 0.005 8.376 8.624
multiply_cannon 2286 13.5 0.228 0.241 6.597 7.560
multiply_cannon_multrec 13716 14.5 3.369 4.837 3.378 4.846
ot_mini 108 10.5 0.001 0.001 4.481 4.743
rs_pw_transfer 974 11.9 0.013 0.015 3.995 4.289
pw_transfer 1439 11.6 0.059 0.066 4.033 4.202
fft_wrap_pw1pw2 1201 12.6 0.009 0.009 3.899 4.067
density_rs2pw 119 9.7 0.005 0.005 3.488 3.838
fft_wrap_pw1pw2_140 487 13.2 0.330 0.359 3.425 3.699
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.586 3.609
init_scf_loop 11 6.9 0.000 0.000 3.512 3.513
potential_pw2rs 119 12.3 0.008 0.008 3.440 3.456
fft3d_ps 1201 14.6 1.879 2.064 3.033 3.176
mp_waitall_1 164934 15.8 2.451 3.139 2.451 3.139
qs_ot_get_derivative 108 11.5 0.001 0.001 2.697 2.946
init_scf_run 11 5.9 0.000 0.001 2.768 2.771
scf_env_initial_rho_setup 11 6.9 0.000 0.000 2.768 2.771
wfi_extrapolate 11 7.9 0.001 0.001 2.502 2.502
make_m2s 4572 13.5 0.067 0.072 2.277 2.354
rs_distribute_matrix 249 10.9 0.424 0.610 1.722 2.263
qs_ot_get_p 119 10.4 0.001 0.001 1.788 2.106
multiply_cannon_metrocomm3 13716 14.5 0.033 0.035 0.990 1.988
make_images 4572 14.5 0.143 0.154 1.815 1.876
ot_diis_step 108 11.5 0.006 0.006 1.760 1.761
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.601 1.758
apply_single 119 13.6 0.000 0.000 1.600 1.757
mp_sum_l 10898 13.6 0.861 1.660 0.861 1.660
multiply_cannon_metrocomm1 13716 14.5 0.035 0.038 0.868 1.608
rs_pw_transfer_PW2RS_140 130 13.9 0.938 0.975 1.538 1.573
mp_alltoall_d11v 2141 13.8 1.097 1.558 1.097 1.558
mp_waitany 20872 13.8 1.053 1.432 1.053 1.432
rs_pw_transfer_RS2PW_140 130 11.5 0.446 0.508 1.078 1.361
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.299 1.299
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 1.002 1.172
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.912 1.038
prepare_preconditioner 11 7.9 0.000 0.000 0.965 1.005
make_preconditioner 11 8.9 0.000 0.000 0.965 1.005
qs_ot_get_derivative_taylor 59 13.0 0.002 0.002 0.863 0.988
qs_ot_p2m_diag 50 11.0 0.009 0.020 0.971 0.986
calculate_dm_sparse 119 9.5 0.001 0.001 0.812 0.927
mp_alltoall_z22v 1201 16.6 0.776 0.923 0.776 0.923
make_full_inverse_cholesky 11 9.9 0.000 0.000 0.852 0.889
mp_sum_d 4127 12.0 0.577 0.886 0.577 0.886
qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.799 0.873
cp_dbcsr_syevd 50 12.0 0.003 0.003 0.856 0.857
dbcsr_finalize 5792 13.6 0.025 0.026 0.713 0.811
cp_fm_syevd 50 13.0 0.000 0.000 0.802 0.803
rs_grid_zero 736 11.5 0.763 0.772 0.763 0.772
multiply_cannon_metrocomm4 11430 14.5 0.035 0.038 0.257 0.768
dbcsr_merge_all 4850 14.8 0.222 0.250 0.667 0.765
make_images_data 4572 15.5 0.047 0.053 0.696 0.758
cp_fm_redistribute_end 50 14.0 0.582 0.744 0.589 0.749
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.736 0.738
mp_irecv_dv 45602 15.0 0.234 0.729 0.234 0.729
cp_fm_syevd_base 50 14.0 0.159 0.716 0.159 0.716
hybrid_alltoall_any 4725 16.4 0.104 0.625 0.619 0.700
build_core_ppl_forces 11 5.9 0.551 0.681 0.551 0.681
make_images_pack 4572 15.5 0.553 0.640 0.563 0.651
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.565 0.632
dbcsr_trace_a_b_d 1205 11.9 0.181 0.203 0.413 0.618
x_to_yz 476 15.9 0.202 0.241 0.573 0.617
yz_to_x 487 15.3 0.133 0.214 0.535 0.581
qs_create_task_list 11 7.9 0.000 0.000 0.566 0.570
generate_qs_task_list 11 8.9 0.149 0.173 0.566 0.570
build_core_hamiltonian_matrix 11 6.9 0.000 0.001 0.468 0.559
rs_pw_transfer_PW2RS_50 119 14.3 0.288 0.301 0.518 0.540
copy_dbcsr_to_fm 153 11.3 0.002 0.003 0.387 0.483
qs_ot_get_orbitals 108 10.5 0.000 0.001 0.440 0.458
buffer_matrices_ensure_size 4572 14.5 0.381 0.439 0.387 0.445
distribute_tasks 11 9.9 0.041 0.043 0.417 0.441
dbcsr_complete_redistribute 329 12.2 0.099 0.123 0.389 0.431
dbcsr_make_dense_low 5837 15.5 0.035 0.036 0.346 0.415
fft_wrap_pw1pw2_50 238 14.0 0.035 0.044 0.333 0.401
qs_vxc_create 119 10.3 0.002 0.002 0.309 0.381
cp_fm_cholesky_invert 11 10.9 0.379 0.380 0.379 0.380
xc_vxc_pw_create 119 11.3 0.025 0.029 0.307 0.379
dbcsr_make_images_dense 3978 14.8 0.026 0.027 0.332 0.377
rs_pw_transfer_RS2PW_50 119 11.7 0.248 0.264 0.352 0.373
make_dense_data 5837 16.5 0.269 0.339 0.295 0.365
mp_alltoall_i22 627 13.8 0.198 0.362 0.198 0.362
calculate_ecore_overlap 22 5.9 0.000 0.000 0.185 0.340
build_core_ppl 11 7.9 0.277 0.334 0.277 0.334
pw_poisson_solve 119 10.3 0.232 0.234 0.327 0.328
pw_gather_p 606 14.1 0.261 0.322 0.261 0.322
tree_to_linear_d 1073 14.6 0.203 0.321 0.203 0.321
make_images_sizes 4572 15.5 0.005 0.005 0.254 0.316
mp_alltoall_i44 4572 16.5 0.249 0.312 0.249 0.312
rs_pw_transfer_PW2RS_20 119 14.3 0.248 0.269 0.293 0.310
calculate_rho_core 11 7.9 0.008 0.010 0.227 0.306
dbcsr_copy 2232 11.8 0.238 0.258 0.265 0.287
make_basis_sm 11 9.8 0.000 0.000 0.284 0.285
xc_rho_set_and_dset_create 119 12.3 0.003 0.003 0.237 0.282
mp_allgather_i34 2286 14.5 0.181 0.271 0.181 0.271
cp_fm_cholesky_decompose 22 10.9 0.262 0.271 0.262 0.271
reorthogonalize_vectors 10 9.0 0.000 0.000 0.256 0.257
pw_copy 952 12.7 0.233 0.254 0.233 0.254
load_balance_distributed 22 10.9 0.000 0.000 0.241 0.254
xc_functional_eval 119 13.3 0.212 0.247 0.212 0.247
build_kinetic_matrix 22 6.9 0.198 0.239 0.202 0.244
arnoldi_extremal 119 11.4 0.001 0.001 0.193 0.240
arnoldi_normal_ev 119 12.4 0.002 0.002 0.192 0.239
build_overlap_matrix 22 6.9 0.190 0.229 0.199 0.237
ot_scf_init 11 7.9 0.001 0.001 0.222 0.237
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.188 0.231
dbcsr_desymmetrize_deep 153 12.3 0.022 0.026 0.127 0.229
compute_load_list 44 11.9 0.149 0.175 0.224 0.228
pw_scatter_p 595 15.2 0.223 0.228 0.223 0.228
get_current_loads 132 11.9 0.122 0.145 0.187 0.227
dbcsr_create_new 25907 14.8 0.119 0.125 0.205 0.212
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 0.181 0.206
dbcsr_data_copy_aa2 2836 15.1 0.172 0.205 0.172 0.205
transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.167 0.200
build_core_ppnl_forces 11 5.9 0.173 0.194 0.173 0.194
mp_bcast_b 1737 13.6 0.131 0.180 0.131 0.180
external_control 118 7.2 0.001 0.026 0.125 0.172
multiply_cannon_metrocomm2 11430 14.5 0.035 0.039 0.111 0.165
evaluate_core_matrix_traces 119 8.3 0.000 0.001 0.155 0.157
calculate_ptrace_kp 238 9.3 0.000 0.001 0.155 0.157
qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.141 0.151
calculate_w_matrix_ot 11 6.9 0.001 0.001 0.140 0.151
dbcsr_new_transposed 954 13.3 0.011 0.012 0.105 0.149
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.108 0.145
mp_isend_dv 45602 15.0 0.131 0.145 0.131 0.145
integrate_v_core_rspace 11 7.9 0.008 0.010 0.141 0.143
mp_alltoall_l 143 12.8 0.067 0.130 0.067 0.130
dbcsr_matrix_vector_mult 1669 14.0 0.010 0.011 0.095 0.129
rs_pw_transfer_RS2PW_20 119 11.7 0.060 0.063 0.118 0.128
arnoldi_init 119 13.4 0.001 0.002 0.077 0.125
dbcsr_make_dense 1859 13.9 0.008 0.008 0.096 0.124
dbcsr_redistribute 145 14.7 0.005 0.007 0.076 0.121
cp_gemm 81 9.0 0.000 0.000 0.113 0.117
cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.113 0.117
cp_fm_gemm 81 11.0 0.112 0.116 0.112 0.116
dbcsr_add_d 1881 12.8 0.002 0.002 0.091 0.109
fft_wrap_pw1pw2_20 238 14.0 0.007 0.009 0.096 0.108
dbcsr_add_anytype 1881 13.8 0.042 0.059 0.089 0.107
dbcsr_make_undense 1859 13.9 0.055 0.077 0.079 0.102
pw_axpy 595 10.6 0.094 0.101 0.094 0.101
calculate_first_density_matrix 1 7.0 0.000 0.000 0.094 0.095
mp_sum_dm 438 4.9 0.060 0.091 0.060 0.091
build_subspace 119 13.4 0.006 0.007 0.086 0.087
setup_buffer_matrices 4572 14.5 0.024 0.026 0.081 0.086
cp_fm_upper_to_full 22 12.4 0.069 0.086 0.069 0.086
dbcsr_special_finalize 4572 15.5 0.010 0.010 0.079 0.085
qs_ot_p2m_taylor 69 11.7 0.001 0.001 0.077 0.083
dbcsr_col_vec_to_rep_row 1669 15.0 0.006 0.008 0.048 0.080
mp_cart_sub 309 13.3 0.080 0.080 0.080 0.080
dbcsr_destroy 24818 14.1 0.036 0.038 0.066 0.078
mp_sum_iv 362 11.7 0.039 0.075 0.039 0.075
quick_finalize 5218 16.3 0.025 0.027 0.069 0.074
mp_bcast_dv 1719 16.0 0.038 0.071 0.038 0.071
build_core_ppnl 11 7.9 0.053 0.069 0.053 0.069
dbcsr_data_release 139001 16.0 0.046 0.058 0.057 0.069
dbcsr_data_new 74959 15.6 0.050 0.052 0.066 0.069
rs_pw_transfer_PW2RS_10 119 14.3 0.026 0.028 0.055 0.067
dbcsr_make_untransposed_blocks 2729 13.4 0.050 0.059 0.058 0.067
dbcsr_mm_multrec_init 2286 14.5 0.004 0.005 0.056 0.062
merge_index 4850 15.8 0.055 0.062 0.055 0.062
mp_isendrecv_dv 16660 14.0 0.050 0.061 0.050 0.061
qs_init_subsys 1 2.0 0.001 0.001 0.060 0.061
dbcsr_mm_csr_init 2286 15.5 0.039 0.043 0.052 0.058
pw_zero 119 10.7 0.056 0.057 0.056 0.057
dbcsr_make_index_exist 25907 15.8 0.048 0.049 0.054 0.056
cp_fm_redistribute_start 50 14.0 0.045 0.049 0.054 0.056
load_balance_replicated 11 10.9 0.002 0.005 0.051 0.054
dbcsr_iterator_start 32476 15.9 0.041 0.042 0.052 0.054
dbcsr_sort_indices 11853 16.3 0.048 0.053 0.048 0.053
qs_env_setup 1 3.0 0.000 0.000 0.049 0.051
qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.048 0.051
pw_env_rebuild 1 5.0 0.001 0.001 0.048 0.051
dbcsr_add_wm_from_matrix 443 12.9 0.001 0.001 0.045 0.050
mp_isend_iv 31960 15.7 0.039 0.049 0.039 0.049
dbcsr_fill_wm_from_matrix 443 13.9 0.042 0.046 0.043 0.048
dbcsr_set 4172 14.9 0.004 0.004 0.042 0.046
cp_dbcsr_cholesky_decompose 11 12.9 0.022 0.022 0.040 0.045
setup_rec_index_2d 4572 14.5 0.038 0.044 0.038 0.044
dbcsr_zero 4270 15.8 0.039 0.043 0.039 0.043
mp_irecv_dm3 2944 13.9 0.013 0.041 0.013 0.041
fft_wrap_pw1pw2_10 238 14.0 0.002 0.002 0.036 0.040
md_write_output 11 3.9 0.001 0.026 0.002 0.040
md_output 10 3.0 0.000 0.000 0.004 0.039
copy_fm_to_dbcsr_bc 176 12.2 0.016 0.022 0.030 0.038
dbcsr_iterator_stop 32476 15.9 0.029 0.030 0.035 0.036
update_particle_set 20 4.0 0.000 0.000 0.035 0.036
create_qs_kind_set 1 2.0 0.000 0.000 0.032 0.033
read_qs_kind 2 3.0 0.017 0.020 0.032 0.033
dbcsr_reserve_blocks 740 14.3 0.026 0.029 0.029 0.032
dbcsr_make_dists_dense 1989 13.8 0.024 0.025 0.030 0.031
rs_pw_transfer_RS2PW_10 119 11.7 0.015 0.016 0.028 0.030
optimize_load_list 22 11.9 0.000 0.001 0.016 0.030
dbcsr_make_index_list 4572 14.5 0.028 0.029 0.028 0.029
cp_dbcsr_alloc_block_from_nbl 88 7.7 0.008 0.009 0.027 0.029
mp_deallocate_d 26364 16.7 0.019 0.028 0.019 0.028
build_qs_neighbor_lists 11 6.9 0.001 0.001 0.027 0.028
mp_sum_root_iv 22 12.9 0.014 0.028 0.014 0.028
mp_irecv_iv 31960 15.7 0.017 0.026 0.017 0.026
cp_fm_release 330 11.7 0.015 0.025 0.015 0.025
copy_dbcsr_to_fm_bc 153 12.3 0.020 0.024 0.020 0.024
dbcsr_switch_data_area 14577 16.2 0.012 0.013 0.022 0.023
pw_grid_setup 4 6.0 0.000 0.000 0.023 0.023
pw_grid_setup_internal 4 7.0 0.001 0.001 0.023 0.023
create_local_tasks 11 10.9 0.012 0.014 0.022 0.023
mp_allocate_d 26364 16.7 0.021 0.022 0.021 0.022
cp_fm_triangular_multiply 11 10.8 0.021 0.022 0.021 0.022
mp_isend_dm3 2944 13.9 0.019 0.022 0.019 0.022
mp_sum_dv 6497 15.2 0.020 0.021 0.020 0.021
dbcsr_work_create 10048 14.6 0.015 0.015 0.020 0.020
dbcsr_cholesky_invert 11 12.9 0.009 0.010 0.020 0.020
dbcsr_distribution_new 12473 14.0 0.018 0.020 0.018 0.020
compute_max_radius 1 6.0 0.019 0.019 0.019 0.019
mp_alltoall_z11v 238 17.0 0.015 0.018 0.015 0.018
compute_evals 119 13.4 0.017 0.018 0.017 0.018
cp_fm_create 325 12.0 0.014 0.017 0.014 0.017
parser_read_line 2733 4.0 0.001 0.001 0.015 0.016
mp_alltoall_i11v 1575 13.9 0.013 0.016 0.013 0.016
parser_read_line_low 5 5.0 0.004 0.008 0.015 0.015
dbcsr_work_destroy_all 10048 15.6 0.011 0.012 0.015 0.015
yz_to_xz 119 17.3 0.003 0.003 0.013 0.015
dbcsr_reserve_all_blocks 652 14.1 0.001 0.001 0.012 0.015
dbcsr_mempool_clear 458 13.4 0.001 0.001 0.005 0.014
pw_grid_sort 4 8.0 0.008 0.008 0.014 0.014
mp_cart_create 158 13.2 0.011 0.013 0.011 0.013
write_trajectory 44 4.9 0.001 0.007 0.001 0.013
dbcsr_matrix_vector_mult_local 1669 15.0 0.006 0.010 0.009 0.013
init_qs_kind_set 1 3.0 0.000 0.000 0.009 0.012
init_qs_kind 2 4.0 0.000 0.000 0.009 0.012
init_orb_basis_set 2 5.0 0.000 0.000 0.009 0.012
fill_hash_tables 2286 16.5 0.010 0.012 0.010 0.012
init_cphi_and_sphi 2 6.0 0.009 0.012 0.009 0.012
dbcsr_iterator_seek 32476 16.9 0.011 0.012 0.011 0.012
mp_sum_b 4011 13.8 0.010 0.012 0.010 0.012
broadcast_input_information 5 6.0 0.000 0.000 0.011 0.011
mp_comm_free 525 13.1 0.007 0.011 0.007 0.011
Gram_Schmidt_ortho_d 1550 14.0 0.002 0.004 0.007 0.011
dbcsr_make_dbcsr_index 12002 16.3 0.010 0.010 0.010 0.010
dbcsr_finalize_lib 1 2.0 0.005 0.005 0.010 0.010
cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.009
mp_allocate_i 19638 16.9 0.009 0.009 0.009 0.009
dbcsr_mm_multrec_finalize 2286 15.5 0.007 0.007 0.009 0.009
cp_fm_init_random 1 8.0 0.006 0.009 0.006 0.009
build_neighbor_lists_sac_ppl 11 7.9 0.009 0.009 0.009 0.009
xz_to_yz 119 14.7 0.003 0.003 0.008 0.009
dbcsr_copy_into_existing 22 7.9 0.007 0.009 0.008 0.009
mp_deallocate_i 19638 16.6 0.008 0.009 0.008 0.009
wfs_update 11 5.9 0.000 0.000 0.007 0.009
create_fast_row_vec_access 1669 15.0 0.001 0.001 0.008 0.009
pw_scale 119 10.3 0.008 0.008 0.008 0.008
mp_comm_split 50 15.0 0.007 0.008 0.007 0.008
dbcsr_scale_anytype 2109 14.8 0.006 0.007 0.006 0.008
mp_bcast_i 105 3.0 0.007 0.008 0.007 0.008
dbcsr_scale_d 228 13.5 0.000 0.000 0.006 0.008
create_fast_col_vec_access 1669 15.0 0.001 0.001 0.007 0.008
dbcsr_scale_by_vector_anytype 208 11.2 0.004 0.006 0.005 0.007
dbcsr_get_data_size_used 5476 14.8 0.007 0.007 0.007 0.007
create_fast_row_vec_access_d 1669 16.0 0.004 0.004 0.007 0.007
qs_env_rebuild_rho 11 7.9 0.000 0.000 0.006 0.007
qs_rho_rebuild 11 8.9 0.000 0.000 0.006 0.007
transpose_index_local 954 14.3 0.003 0.004 0.006 0.007
mp_comm_dup 8 6.5 0.005 0.007 0.005 0.007
get_fft_scratch 1202 15.6 0.006 0.006 0.006 0.007
write_particle_coordinates 11 5.9 0.000 0.007 0.000 0.007
create_fast_col_vec_access_d 1669 16.0 0.003 0.004 0.006 0.006
mp_sync 54 12.9 0.001 0.006 0.001 0.006
make_full_kinetic 11 9.9 0.000 0.000 0.005 0.006
build_neighbor_lists_sab_all 11 7.9 0.006 0.006 0.006 0.006
build_neighbor_lists_sap_ppnl 11 7.9 0.005 0.006 0.005 0.006
mp_alltoall_l11v 11 11.9 0.005 0.006 0.005 0.006
sort_shells 4 9.0 0.005 0.006 0.005 0.006
build_neighbor_lists_sab_orb 11 7.9 0.005 0.005 0.005 0.005
write_restart 10 4.0 0.000 0.004 0.002 0.005
dbcsr_get_local_rows 4145 14.1 0.005 0.005 0.005 0.005
DGKS_ortho_d 1550 14.0 0.001 0.002 0.004 0.005
create_col_vec_from_matrix 238 13.4 0.001 0.001 0.004 0.005
mp_max_l 22 2.0 0.004 0.005 0.004 0.005
mp_rank_compare 1201 15.6 0.004 0.005 0.004 0.005
dbcsr_index_prune_deleted 3978 15.8 0.005 0.005 0.005 0.005
cube_transpose_2 119 14.7 0.001 0.001 0.003 0.005
mp_environ_l 1733 14.3 0.004 0.005 0.004 0.005
mp_bcast_av 559 1.0 0.002 0.002 0.004 0.004
qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.004
mp_comm_compare 1204 15.6 0.004 0.004 0.004 0.004
topology_control 1 2.0 0.000 0.000 0.004 0.004
dbcsr_mm_sched_init 2286 16.5 0.003 0.003 0.003 0.004
dbcsr_make_index_local_row 4572 14.5 0.004 0.004 0.004 0.004
mp_bcast_am 5 7.0 0.003 0.003 0.004 0.004
dbcsr_get_local_cols 4145 14.1 0.004 0.004 0.004 0.004
calculate_atomic_block_dm 1 8.0 0.001 0.001 0.003 0.004
mp_environ_c 1202 15.6 0.003 0.004 0.003 0.004
dbcsr_hadamard_product 98 13.0 0.001 0.002 0.002 0.003
pw_pool_create_pw 2416 11.8 0.002 0.003 0.003 0.003
mp_max_i 414 1.8 0.003 0.003 0.003 0.003
cube_transpose_1 119 17.3 0.001 0.001 0.002 0.003
scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.003
pw_grid_assign 4 8.0 0.003 0.003 0.003 0.003
pw_pool_give_back_pw 2867 12.0 0.002 0.003 0.002 0.003
mp_maxloc_dv 1119 1.0 0.002 0.003 0.002 0.003
qs_scf_print_scf_summary 11 7.9 0.000 0.003 0.000 0.003
dbcsr_add_on_diag 138 12.7 0.000 0.001 0.002 0.002
cp_fm_to_fm_matrix 21 7.9 0.002 0.002 0.002 0.002
write_available_results 11 6.9 0.000 0.000 0.002 0.002
connectivity_control 1 3.0 0.000 0.000 0.002 0.002
create_replicated_col_vec_from 119 13.4 0.000 0.000 0.002 0.002
dbcsr_gershgorin_norm 48 11.0 0.000 0.000 0.002 0.002
dbcsr_mm_sched_finalize 2286 16.5 0.002 0.002 0.002 0.002
pw_grid_remap 4 8.0 0.000 0.000 0.001 0.002
ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.002
pw_grid_distribute 4 8.0 0.001 0.001 0.002 0.002
mp_allgather_l 143 12.8 0.001 0.002 0.001 0.002
create_replicated_row_vec_from 119 13.4 0.000 0.000 0.002 0.002
topology_generate_bond 1 4.0 0.000 0.000 0.001 0.002
build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002
write_mo_set_to_restart 108 7.5 0.002 0.002 0.002 0.002
mp_sum_im 55 12.5 0.001 0.002 0.001 0.002
dbcsr_get_global_row_map 2286 13.5 0.002 0.002 0.002 0.002
qs_scf_loop_print 108 7.5 0.002 0.002 0.002 0.002
calculate_atom 2 9.0 0.000 0.000 0.001 0.002
calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001
scf_env_release 3 4.0 0.000 0.000 0.000 0.001
ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001
mp_sum_im3 4 9.0 0.001 0.001 0.001 0.001
cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001
coordinate_control 1 3.0 0.000 0.000 0.001 0.001
coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001
destroy_preconditioner 1 3.0 0.000 0.000 0.000 0.001
read_atoms_input 1 5.0 0.001 0.001 0.001 0.001
dbcsr_get_global_col_map 2286 13.5 0.001 0.001 0.001 0.001
mp_bcast_iv 75 3.6 0.001 0.001 0.001 0.001
update_input 1 5.0 0.000 0.000 0.001 0.001
write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001
mp_bcast_im 120 14.3 0.001 0.001 0.001 0.001
fft3d_s 1 2.0 0.000 0.000 0.001 0.001
mp_bcast_i3 22 12.9 0.001 0.001 0.001 0.001
topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001
build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001
update_subsys 1 6.0 0.000 0.000 0.001 0.001
dbcsr_mm_hostdrv_init 2286 17.5 0.001 0.001 0.001 0.001
build_neighbor_lists 1 7.0 0.001 0.001 0.001 0.001
qs_efield_local_operator 119 10.3 0.000 0.001 0.000 0.001
section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001
scf_c_write_parameters 1 3.0 0.000 0.001 0.000 0.001
restraint_control 11 3.9 0.000 0.000 0.001 0.001
release_fast_vec_access 3338 15.0 0.001 0.001 0.001 0.001
read_qs_section 1 3.0 0.001 0.001 0.001 0.001
write_mo_dependent_results 11 7.9 0.000 0.001 0.001 0.001
write_qs_control 1 3.0 0.001 0.001 0.001 0.001
init_cube_info 4 6.0 0.001 0.001 0.001 0.001
balance_global_list 22 12.9 0.000 0.001 0.000 0.001
rot_ana 1 3.0 0.000 0.000 0.001 0.001
diamat_all 1 4.0 0.001 0.001 0.001 0.001
pw_create 382 12.9 0.001 0.001 0.001 0.001
rs_grid_create_descriptor 4 6.0 0.000 0.000 0.000 0.001
mp_sum_partial_im 22 12.9 0.000 0.001 0.000 0.001
dump_info_core_hamiltonian 22 6.9 0.000 0.001 0.000 0.001
pw_poisson_rebuild 119 11.3 0.000 0.001 0.000 0.001
qs_efield_berry_phase 119 10.3 0.000 0.001 0.000 0.001
topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.001
mp_max_r 1 3.0 0.000 0.000 0.000 0.000
create_destination_list 22 11.9 0.000 0.000 0.000 0.000
create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000
mp_sum_i 13 5.4 0.000 0.000 0.000 0.000
set_mo_occupation_1 120 9.4 0.000 0.000 0.000 0.000
calculate_atom_vxc_lda 12 11.0 0.000 0.000 0.000 0.000
fix_atom_control 11 3.9 0.000 0.000 0.000 0.000
topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000
cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000
mp_sum_lv 70 3.3 0.000 0.000 0.000 0.000
qs_ks_did_change 130 7.7 0.000 0.000 0.000 0.000
atom_int_setup 2 9.0 0.000 0.000 0.000 0.000
mpools_rebuild_fm_pools 1 4.0 0.000 0.000 0.000 0.000
rs_grid_create 26 9.3 0.000 0.000 0.000 0.000
qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000
setup_velocities 1 3.0 0.000 0.000 0.000 0.000
initialize_velocities 1 4.0 0.000 0.000 0.000 0.000
distribute_molecules_2d 1 4.0 0.000 0.000 0.000 0.000
write_structure_data 12 4.8 0.000 0.000 0.000 0.000
qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000
mp_min_lv 4 8.0 0.000 0.000 0.000 0.000
qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000
calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000
connectivity_control_check_ele 1 4.0 0.000 0.000 0.000 0.000
dbcsr_filter_anytype 163 9.7 0.000 0.000 0.000 0.000
create_grid_atom 2 9.0 0.000 0.000 0.000 0.000
qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000
qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000
topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000
init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000
mp_min_rv 1 3.0 0.000 0.000 0.000 0.000
atom2d_build 11 7.9 0.000 0.000 0.000 0.000
temperature_control 10 3.0 0.000 0.000 0.000 0.000
atom_ppint_setup 2 9.0 0.000 0.000 0.000 0.000
topology_coordinate_pack 1 3.0 0.000 0.000 0.000 0.000
topology_generate_bond_1 1 5.0 0.000 0.000 0.000 0.000
transport_current 11 9.9 0.000 0.000 0.000 0.000
mp_max_lv 4 8.0 0.000 0.000 0.000 0.000
write_dm_binary_restart 11 8.9 0.000 0.000 0.000 0.000
cp_ddapc_init 11 7.9 0.000 0.000 0.000 0.000
write_mos_molden 11 8.9 0.000 0.000 0.000 0.000
comvel_control 10 3.0 0.000 0.000 0.000 0.000
mp_alltoall_i 1 15.0 0.000 0.000 0.000 0.000
distribute_molecules_1d 1 3.0 0.000 0.000 0.000 0.000
pw_grid_allocate 4 8.0 0.000 0.000 0.000 0.000
dbcsr_verify_matrix 22 9.9 0.000 0.000 0.000 0.000
check_generate_mol 1 6.0 0.000 0.000 0.000 0.000
mp_max_d 1 1.0 0.000 0.000 0.000 0.000
write_s_matrix_csr 11 8.9 0.000 0.000 0.000 0.000
mp_sum_r 1 3.0 0.000 0.000 0.000 0.000
update_motion 1 6.0 0.000 0.000 0.000 0.000
external_c_potential 22 5.9 0.000 0.000 0.000 0.000
compute_averages 10 5.0 0.000 0.000 0.000 0.000
write_ks_matrix_csr 11 8.9 0.000 0.000 0.000 0.000
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2019-07-19 12:56:02.498
***** ** *** *** ** PROGRAM RAN ON r1i2n7
** **** ****** PROGRAM RAN BY s1887443
***** ** ** ** ** PROGRAM PROCESS ID 1160
**** ** ******* ** PROGRAM STOPPED IN /lustre/home/d167/s1887443/scc/cp2k/e
xperiments/single-node/libs-o3/H2O/1
-------------- next part --------------
A non-text attachment was scrubbed...
Name: broadwell-o2-libs-impi.psmp
Type: application/octet-stream
Size: 1501 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190802/f431d42f/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: broadwell-o2-libs-mpt.psmp
Type: application/octet-stream
Size: 1518 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190802/f431d42f/attachment-0001.obj>
More information about the CP2K-user
mailing list