[CP2K-user] Running GEO_OPT on big Cu nanoparticles
Hasan Al-Mahayni
hasanal... at gmail.com
Fri Jun 18 01:51:28 UTC 2021
Hello Everyone,
I am trying to run DFT GEO_OPT using CP2K on Cu nanoparticles created by
ASE's Wolff construction. I started at 13 atoms, and slowly made them
bigger. My biggest successful run is 365 atoms. However, I am getting the
same error when I try with 489 atoms... I asked the support team on my
virtual machine what is the problem and they said it is not a memory
problem but rather a CP2K problem... I will attach my input file, xyz file
and error file I am getting. I will also attach my results file, where it
was working fine in the SCF loop then it suddenly stopped... Any ideas on
how to solve with would be much appreciated!
Thanks,
Hasan.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210617/a074f225/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Cu_111_21.983nm.xyz
Type: chemical/x-xyz
Size: 26544 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210617/a074f225/attachment.xyz>
-------------- 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| Randmat seed 12341313
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 2021-05-25 09:53:53.177
***** ** *** *** ** PROGRAM STARTED ON cdr1960.int.cedar.computecanad
** **** ****** PROGRAM STARTED BY hasan99
***** ** ** ** ** PROGRAM PROCESS ID 105644
**** ** ******* ** PROGRAM STARTED IN /project/6029546/hasan99/surfaceenerg
y/SE/Cu2.5/111/2.2
CP2K| version string: CP2K version 4.1
CP2K| source code revision number: svn:17462
CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libxsmm plumed2
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Wed_Apr_26_01:50:37_UTC_2017
CP2K| Program compiled on build-node.computecanada.ca
CP2K| Program compiled for Linux-x86-64-gomkl
CP2K| Data directory path /cvmfs/soft.computecanada.ca/easybuild/software/20
CP2K| Input file name cp2k.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name Cu_111_21.983nm.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name cp2k
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type GEO_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths T
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 384
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) Platinum 8260 CPU @ 2.40GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 196629328 196629328 196629328 196629328
MEMORY| MemFree 161537544 149422640 176042348 162007125
MEMORY| Buffers 0 0 144 12
MEMORY| Cached 25697152 12237292 36050532 25003999
MEMORY| Slab 2248196 1371980 3767592 2437018
MEMORY| SReclaimable 1343012 565188 2260120 1381154
MEMORY| MemLikelyFree 188577708 187650764 189028748 188392291
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2016) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 100
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 200 200
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Spin 1
Number of electrons: 2690
Number of occupied orbitals: 2690
Number of molecular orbitals: 2890
Spin 2
Number of electrons: 2689
Number of occupied orbitals: 2689
Number of molecular orbitals: 2889
Number of orbital functions: 12225
Number of independent orbital functions: 12225
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: cp2k-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 31.2 0.20709644 -23528.6555509050 -2.35E+04
2 Broy./Diag. 0.40E+00 33.8 0.10453966 -24068.6070094628 -5.40E+02
3 Broy./Diag. 0.40E+00 33.8 0.04203327 -23534.4962532859 5.34E+02
4 Broy./Diag. 0.40E+00 33.8 0.00980937 -23542.2443397723 -7.75E+00
5 Broy./Diag. 0.40E+00 33.5 0.01776464 -23531.1896903687 1.11E+01
6 Broy./Diag. 0.40E+00 33.7 0.00609945 -23527.9887829846 3.20E+00
7 Broy./Diag. 0.40E+00 33.8 0.00319991 -23526.7858742043 1.20E+00
8 Broy./Diag. 0.40E+00 33.4 0.00223329 -23527.0540527969 -2.68E-01
9 Broy./Diag. 0.40E+00 33.5 0.00149592 -23527.2263305393 -1.72E-01
10 Broy./Diag. 0.40E+00 33.9 0.00116415 -23527.3298425352 -1.04E-01
11 Broy./Diag. 0.40E+00 33.8 0.00161151 -23527.3091090950 2.07E-02
12 Broy./Diag. 0.40E+00 33.8 0.00086074 -23527.5698856568 -2.61E-01
13 Broy./Diag. 0.40E+00 33.7 0.00056786 -23527.7703460914 -2.00E-01
14 Broy./Diag. 0.40E+00 34.0 0.00045549 -23527.8497066586 -7.94E-02
15 Broy./Diag. 0.40E+00 33.7 0.00025166 -23527.8916823658 -4.20E-02
16 Broy./Diag. 0.40E+00 33.7 0.00018601 -23527.8863173012 5.37E-03
17 Broy./Diag. 0.40E+00 33.8 0.00008766 -23527.9116172821 -2.53E-02
18 Broy./Diag. 0.40E+00 34.3 0.00006850 -23527.9291537094 -1.75E-02
19 Broy./Diag. 0.40E+00 34.0 0.00005256 -23527.9267560618 2.40E-03
20 Broy./Diag. 0.40E+00 33.9 0.00009059 -23527.9240853974 2.67E-03
21 Broy./Diag. 0.40E+00 34.2 0.00003649 -23527.9259455132 -1.86E-03
22 Broy./Diag. 0.40E+00 33.8 0.00003352 -23527.9215839376 4.36E-03
23 Broy./Diag. 0.40E+00 33.7 0.00004231 -23527.9236552018 -2.07E-03
24 Broy./Diag. 0.40E+00 34.1 0.00003645 -23527.9275730333 -3.92E-03
25 Broy./Diag. 0.40E+00 34.1 0.00000807 -23527.9288883915 -1.32E-03
26 Broy./Diag. 0.40E+00 34.4 0.00000588 -23527.9287590757 1.29E-04
27 Broy./Diag. 0.40E+00 34.1 0.00000234 -23527.9288599589 -1.01E-04
28 Broy./Diag. 0.40E+00 34.4 0.00000547 -23527.9277191592 1.14E-03
29 Broy./Diag. 0.40E+00 33.9 0.00000339 -23527.9274626799 2.56E-04
30 Broy./Diag. 0.40E+00 33.9 0.00000202 -23527.9274951748 -3.25E-05
31 Broy./Diag. 0.40E+00 34.2 0.00000197 -23527.9275737573 -7.86E-05
32 Broy./Diag. 0.40E+00 34.0 0.00000188 -23527.9277202063 -1.46E-04
33 Broy./Diag. 0.40E+00 34.2 0.00000157 -23527.9279625944 -2.42E-04
34 Broy./Diag. 0.40E+00 34.0 0.00000201 -23527.9280014439 -3.88E-05
35 Broy./Diag. 0.40E+00 34.3 0.00000202 -23527.9280565926 -5.51E-05
36 Broy./Diag. 0.40E+00 33.9 0.00000134 -23527.9281459558 -8.94E-05
37 Broy./Diag. 0.40E+00 34.1 0.00000074 -23527.9281539904 -8.03E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -5378.9999998438 0.0000001562
Core density on regular grids: 5378.9999993736 -0.0000006264
Total charge density on r-space grids: -0.0000004702
Total charge density g-space grids: -0.0000004702
Overlap energy of the core charge distribution: 0.00000448732134
Self energy of the core charge distribution: -31492.95610277094238
Core Hamiltonian energy: 10655.58673706336413
Hartree energy: 1099.80910949847294
Exchange-correlation energy: -3790.35282186228778
Electronic entropic energy: -0.01508040674130
Fermi energy: -0.12673132803331
Total energy: -23527.92815399039318
Integrated absolute spin density : 0.0000040883
WARNING: S**2 computation does not yet treat fractional occupied orbitals
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -23527.928167719634075
STRESS TENSOR [GPa]
X Y Z
X -0.25199861 0.00002993 0.00002994
Y 0.00002993 -0.25199851 0.00002993
Z 0.00002994 0.00002993 -0.25199855
1/3 Trace(stress tensor): -2.51998556E-01
Det(stress tensor) : -1.60027322E-02
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.25202852 -0.25202846 -0.25193868
0.79981863 0.16530871 0.57702963
-0.25654385 -0.77495614 0.57760560
-0.54265589 0.61001312 0.57741543
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -23527.9281677196
Used time = 1287.843
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Spin 1
Number of electrons: 2690
Number of occupied orbitals: 2736
Number of molecular orbitals: 2890
Spin 2
Number of electrons: 2689
Number of occupied orbitals: 2736
Number of molecular orbitals: 2889
Number of orbital functions: 12225
Number of independent orbital functions: 12225
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 32.4 0.00838066 -23528.0796370635 -2.35E+04
2 Broy./Diag. 0.40E+00 34.5 0.00344470 -23532.0429068236 -3.96E+00
3 Broy./Diag. 0.40E+00 34.3 0.00156193 -23528.0299712207 4.01E+00
4 Broy./Diag. 0.40E+00 34.6 0.00139214 -23528.1854596207 -1.55E-01
5 Broy./Diag. 0.40E+00 34.5 0.00065889 -23528.0363347065 1.49E-01
6 Broy./Diag. 0.40E+00 34.3 0.00070862 -23527.9684974798 6.78E-02
7 Broy./Diag. 0.40E+00 34.8 0.00036970 -23528.0653724213 -9.69E-02
8 Broy./Diag. 0.40E+00 34.6 0.00028811 -23528.0392182430 2.62E-02
9 Broy./Diag. 0.40E+00 35.3 0.00012621 -23528.0533688048 -1.42E-02
10 Broy./Diag. 0.40E+00 34.5 0.00007387 -23528.0736452304 -2.03E-02
11 Broy./Diag. 0.40E+00 34.8 0.00003374 -23528.0836266189 -9.98E-03
12 Broy./Diag. 0.40E+00 34.4 0.00005292 -23528.0863868003 -2.76E-03
13 Broy./Diag. 0.40E+00 34.3 0.00003378 -23528.0916223054 -5.24E-03
14 Broy./Diag. 0.40E+00 34.6 0.00001876 -23528.0973559032 -5.73E-03
15 Broy./Diag. 0.40E+00 34.8 0.00001195 -23528.1007616092 -3.41E-03
16 Broy./Diag. 0.40E+00 34.7 0.00001101 -23528.1012345819 -4.73E-04
17 Broy./Diag. 0.40E+00 34.5 0.00000784 -23528.1016007148 -3.66E-04
18 Broy./Diag. 0.40E+00 34.7 0.00000697 -23528.1011320086 4.69E-04
19 Broy./Diag. 0.40E+00 34.5 0.00000358 -23528.1008910607 2.41E-04
20 Broy./Diag. 0.40E+00 34.7 0.00000269 -23528.1011126615 -2.22E-04
21 Broy./Diag. 0.40E+00 34.7 0.00000230 -23528.1010294258 8.32E-05
22 Broy./Diag. 0.40E+00 34.9 0.00000274 -23528.1008056512 2.24E-04
23 Broy./Diag. 0.40E+00 34.9 0.00000255 -23528.1008650372 -5.94E-05
24 Broy./Diag. 0.40E+00 34.7 0.00000354 -23528.1008033545 6.17E-05
25 Broy./Diag. 0.40E+00 35.1 0.00000208 -23528.1008000540 3.30E-06
26 Broy./Diag. 0.40E+00 34.8 0.00000128 -23528.1010406447 -2.41E-04
27 Broy./Diag. 0.40E+00 34.5 0.00000037 -23528.1011665627 -1.26E-04
*** SCF run converged in 27 steps ***
Electronic density on regular grids: -5378.9999997608 0.0000002392
Core density on regular grids: 5378.9999993742 -0.0000006258
Total charge density on r-space grids: -0.0000003865
Total charge density g-space grids: -0.0000003865
Overlap energy of the core charge distribution: 0.00000519657552
Self energy of the core charge distribution: -31492.95610277094238
Core Hamiltonian energy: 10656.38589701242745
Hartree energy: 1099.55722379135159
Exchange-correlation energy: -3791.07366112260752
Electronic entropic energy: -0.01452866500412
Fermi energy: -0.12689384605516
Total energy: -23528.10116656270839
Integrated absolute spin density : 0.0000003274
WARNING: S**2 computation does not yet treat fractional occupied orbitals
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -23528.101153481740766
STRESS TENSOR [GPa]
X Y Z
X -0.13218903 -0.00047890 -0.00047892
Y -0.00047890 -0.13218884 -0.00047891
Z -0.00047892 -0.00047891 -0.13218898
1/3 Trace(stress tensor): -1.32188951E-01
Det(stress tensor) : -2.30976826E-03
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.13314677 -0.13171009 -0.13170999
0.57738304 -0.77684855 -0.25126708
0.57730466 0.17081683 0.79846161
0.57736310 0.60607585 -0.54710503
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -23528.1011534817
Real energy change = -0.1729857621
Predicted change in energy = -0.1710950617
Scaling factor = 0.0000000000
Step size = 0.1515898326
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 974.215
Convergence check :
Max. step size = 0.1515898326
Conv. limit for step size = 0.0005000000
Convergence in step size = NO
RMS step size = 0.0474065500
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0121064191
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0033573168
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Spin 1
Number of electrons: 2690
Number of occupied orbitals: 2741
Number of molecular orbitals: 2890
Spin 2
Number of electrons: 2689
Number of occupied orbitals: 2741
Number of molecular orbitals: 2889
Number of orbital functions: 12225
Number of independent orbital functions: 12225
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 32.1 0.00538254 -23528.1325490323 -2.35E+04
2 Broy./Diag. 0.40E+00 34.7 0.00161984 -23530.4702055220 -2.34E+00
3 Broy./Diag. 0.40E+00 34.6 0.00074939 -23528.1268955924 2.34E+00
4 Broy./Diag. 0.40E+00 34.9 0.00079237 -23528.1599449529 -3.30E-02
5 Broy./Diag. 0.40E+00 34.5 0.00061162 -23528.0510137415 1.09E-01
6 Broy./Diag. 0.40E+00 34.5 0.00035135 -23528.0671850606 -1.62E-02
7 Broy./Diag. 0.40E+00 34.6 0.00013715 -23528.1318624005 -6.47E-02
8 Broy./Diag. 0.40E+00 34.8 0.00011761 -23528.1048632035 2.70E-02
9 Broy./Diag. 0.40E+00 34.9 0.00004772 -23528.1166006005 -1.17E-02
10 Broy./Diag. 0.40E+00 34.8 0.00005047 -23528.1300761426 -1.35E-02
11 Broy./Diag. 0.40E+00 34.8 0.00002406 -23528.1376556623 -7.58E-03
12 Broy./Diag. 0.40E+00 34.6 0.00002032 -23528.1381290683 -4.73E-04
13 Broy./Diag. 0.40E+00 34.6 0.00002276 -23528.1389326066 -8.04E-04
14 Broy./Diag. 0.40E+00 34.7 0.00001215 -23528.1430918890 -4.16E-03
15 Broy./Diag. 0.40E+00 34.8 0.00001039 -23528.1458390052 -2.75E-03
16 Broy./Diag. 0.40E+00 35.0 0.00000781 -23528.1466801276 -8.41E-04
17 Broy./Diag. 0.40E+00 34.7 0.00000546 -23528.1462905789 3.90E-04
18 Broy./Diag. 0.40E+00 35.0 0.00000427 -23528.1463645321 -7.40E-05
19 Broy./Diag. 0.40E+00 34.8 0.00000446 -23528.1462205420 1.44E-04
20 Broy./Diag. 0.40E+00 34.6 0.00000290 -23528.1462969260 -7.64E-05
21 Broy./Diag. 0.40E+00 34.7 0.00000352 -23528.1463284147 -3.15E-05
22 Broy./Diag. 0.40E+00 34.8 0.00000092 -23528.1463873467 -5.89E-05
*** SCF run converged in 22 steps ***
Electronic density on regular grids: -5378.9999997348 0.0000002652
Core density on regular grids: 5378.9999993738 -0.0000006262
Total charge density on r-space grids: -0.0000003610
Total charge density g-space grids: -0.0000003610
Overlap energy of the core charge distribution: 0.00000577659540
Self energy of the core charge distribution: -31492.95610277094238
Core Hamiltonian energy: 10656.92534594682729
Hartree energy: 1099.38343891866270
Exchange-correlation energy: -3791.48466133271359
Electronic entropic energy: -0.01441385797186
Fermi energy: -0.12692395973928
Total energy: -23528.14638734666005
Integrated absolute spin density : 0.0000012821
WARNING: S**2 computation does not yet treat fractional occupied orbitals
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -23528.146291826094966
STRESS TENSOR [GPa]
X Y Z
X -0.07181889 -0.00087055 -0.00087058
Y -0.00087055 -0.07181870 -0.00087058
Z -0.00087058 -0.00087058 -0.07181885
1/3 Trace(stress tensor): -7.18188151E-02
Det(stress tensor) : -3.70275323E-04
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.07355996 -0.07094830 -0.07094819
0.57736447 -0.78315704 -0.23090112
0.57732395 0.19160458 0.79371578
0.57736239 0.59156804 -0.56276099
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -23528.1462918261
Real energy change = -0.0451383444
Predicted change in energy = -0.0522682983
Scaling factor = 0.0000000000
Step size = 0.1407170493
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 802.313
Convergence check :
Max. step size = 0.1407170493
Conv. limit for step size = 0.0005000000
Convergence in step size = NO
RMS step size = 0.0250308988
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0106763762
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0024130670
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Spin 1
Number of electrons: 2690
Number of occupied orbitals: 2741
Number of molecular orbitals: 2890
Spin 2
Number of electrons: 2689
Number of occupied orbitals: 2741
Number of molecular orbitals: 2889
Number of orbital functions: 12225
Number of independent orbital functions: 12225
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 32.5 0.00504990 -23528.1708681549 -2.35E+04
2 Broy./Diag. 0.40E+00 34.5 0.00140344 -23529.9206354800 -1.75E+00
3 Broy./Diag. 0.40E+00 34.3 0.00070560 -23528.1917430819 1.73E+00
4 Broy./Diag. 0.40E+00 34.4 0.00059575 -23528.2726215276 -8.09E-02
5 Broy./Diag. 0.40E+00 34.7 0.00036631 -23528.1834295521 8.92E-02
6 Broy./Diag. 0.40E+00 35.3 0.00026584 -23528.1434827926 3.99E-02
7 Broy./Diag. 0.40E+00 34.6 0.00014946 -23528.1867702851 -4.33E-02
8 Broy./Diag. 0.40E+00 34.9 0.00008576 -23528.1741127128 1.27E-02
9 Broy./Diag. 0.40E+00 34.6 0.00002613 -23528.1720239977 2.09E-03
10 Broy./Diag. 0.40E+00 34.5 0.00001736 -23528.1761384353 -4.11E-03
11 Broy./Diag. 0.40E+00 34.6 0.00001804 -23528.1772398791 -1.10E-03
12 Broy./Diag. 0.40E+00 34.6 0.00001692 -23528.1776938541 -4.54E-04
13 Broy./Diag. 0.40E+00 34.9 0.00001439 -23528.1781338362 -4.40E-04
14 Broy./Diag. 0.40E+00 34.7 0.00001045 -23528.1785925148 -4.59E-04
15 Broy./Diag. 0.40E+00 35.1 0.00000887 -23528.1789600943 -3.68E-04
16 Broy./Diag. 0.40E+00 34.7 0.00000398 -23528.1793273107 -3.67E-04
17 Broy./Diag. 0.40E+00 34.6 0.00000420 -23528.1791876729 1.40E-04
18 Broy./Diag. 0.40E+00 34.6 0.00000291 -23528.1791929070 -5.23E-06
19 Broy./Diag. 0.40E+00 34.7 0.00000230 -23528.1792157890 -2.29E-05
20 Broy./Diag. 0.40E+00 35.0 0.00000230 -23528.1793320181 -1.16E-04
21 Broy./Diag. 0.40E+00 34.7 0.00000205 -23528.1793308974 1.12E-06
-------------- next part --------------
srun: error: cdr1969: task 70: Segmentation fault (core dumped)
srun: launch/slurm: _step_signal: Terminating StepId=3371335.0
slurmstepd: error: *** STEP 3371335.0 ON cdr1960 CANCELLED AT 2021-05-25T10:58:16 ***
srun: error: cdr1971: tasks 96-127: Terminated
srun: error: cdr1985: tasks 352-383: Terminated
srun: error: cdr1979: tasks 288-319: Terminated
srun: error: cdr1972: tasks 128-159: Terminated
srun: error: cdr1969: tasks 64-69,71-95: Terminated
srun: error: cdr1973: tasks 160-191: Terminated
srun: error: cdr1980: tasks 320-351: Terminated
srun: error: cdr1967: tasks 32-63: Terminated
srun: error: cdr1978: tasks 256-287: Terminated
srun: error: cdr1976: tasks 192-223: Terminated
srun: error: cdr1977: tasks 224-255: Terminated
srun: error: cdr1960: tasks 0-31: Terminated
srun: Force Terminated StepId=3371335.0
-------------- next part --------------
!&EXT_RESTART
!RESTART_FILE_NAME cp2k-1.restart
!&END
&GLOBAL
RUN_TYPE GEO_OPT
EXTENDED_FFT_LENGTHS .TRUE.
FFTW_PLAN_TYPE ESTIMATE
PREFERRED_FFT_LIBRARY FFTW3
PROJECT cp2k
PRINT_LEVEL LOW
&TIMINGS SILENT
THRESHOLD 1e-08
&END TIMINGS
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 400
OPTIMIZER BFGS
MAX_DR 5e-04
!RESTART_FILE_NAME cp2k-BFGS.Hessian
&END GEO_OPT
&PRINT
&TRAJECTORY
FORMAT XYZ
&END TRAJECTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&STRESS_TENSOR ON
&END STRESS_TENSOR
&END PRINT
&DFT
UKS .TRUE.
CHARGE 0
WFN_RESTART_FILE_NAME cp2k-RESTART.wfn
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
NGRIDS 5
RELATIVE_CUTOFF 50
CUTOFF 350
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
METHOD GPW
EXTRAPOLATION USE_GUESS
&END QS
&SCF
EPS_SCF 1.0E-6
SCF_GUESS RESTART
ADDED_MOS 200
CHOLESKY OFF
MAX_SCF 100
&OUTER_SCF F
EPS_SCF 1.0E-7
MAX_SCF 50
&END OUTER_SCF
&SMEAR T
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE 3.0000000000000000E+02
&END SMEAR
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 4.0000000000000002E-01
BETA 1.5000000000000000E+00
NMIXING 5
NBUFFER 8
&END MIXING
&END SCF
&XC
FUNCTIONAL_ROUTINE NEW
DENSITY_CUTOFF 1.0e-12
GRADIENT_CUTOFF 1.0e-12
TAU_CUTOFF 1.0e-12
&XC_FUNCTIONAL
&PBE
&END PBE
&END XC_FUNCTIONAL
&XC_GRID
USE_FINER_GRID .TRUE.
&END XC_GRID
&END XC
&LS_SCF
MAX_SCF 60
&END LS_SCF
&END DFT
&SUBSYS
&CELL
ABC 40 40 40
ALPHA_BETA_GAMMA 90.000000 90.000000 90.0000
PERIODIC NONE
&END CELL
&KIND Cu
BASIS_SET DZVP-MOLOPT-SR-GTH-q11
POTENTIAL GTH-PBE-q11
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME Cu_111_21.983nm.xyz
CONN_FILE_FORMAT off
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
More information about the CP2K-user
mailing list