[CP2K-user] [CP2K:20679] Atomic energies
Jakob Brauer
jakob.brauer.1995 at gmail.com
Tue Sep 10 08:32:37 UTC 2024
Dear all,
I want to run an AIMD simulation and have the forces of the atoms and the
atomic energies printed at each MD step. To do that I am using the input
section:
&FORCE_EVAL
...
&PROPERTIES
&ATOMIC
ENERGY TRUE
&END ATOMIC
&END PROPERTIES
...
&END FORCE_EVAL
The AIMD runs smoothly without the properties block I showed above. When I
add this properties block, the calculation fails after the first SCF is
coverged and the atomic forces are printed with "CPASSERT failed". The last
thing that is printed after the atomic forces is:
Potential energy (Atomic):
-797.3284106239240
Potential energy (Total) :
-868.7310139775017
Difference :
71.4026033535777
*******************************************************************************
* ___
*
* / \
*
* [ABORT]
*
* \___/ CPASSERT failed
*
* |
*
* O/|
*
* /| |
*
* / \
force_env_methods.F:430 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_mol_dyn_low
1 CP2K
I have attached my input, the xyzfile and the logfile. The problem seems to
be version independent, since I have tested it with version 2023.1, 2023.2
and 2024.1.
Any help would be greatly appreciated!
Best wishes and kind regards
Jakob
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/e6cebe98-dd42-49ec-b2c5-bc8874114d4fn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240910/67064ddc/attachment-0001.htm>
-------------- next part --------------
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 49
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2024-09-10 10:26:21.560
***** ** *** *** ** PROGRAM STARTED ON node001
** **** ****** PROGRAM STARTED BY jabr
***** ** ** ** ** PROGRAM PROCESS ID 2171089
**** ** ******* ** PROGRAM STARTED IN /scratch/jabr/calc/aimd_test/LTA
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack xsmm max_contr=
CP2K| 5 spglib mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Sat Jun 3 09:38:08 PM CEST 2023
CP2K| Program compiled on admin.service
CP2K| Program compiled for intel-ompi-bccms
CP2K| Data directory path /backup1/build_temp/cp2k-2023.1_intel_git_tree/cp2
CP2K| Input file name LTA_AIMD_TEST.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /home2/jabr/phd/BASIS_MOLOPT
GLOBAL| Potential file name /home2/jabr/phd/GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name LTA_TIGHTOPT-fullopt-TZVP-high-prcs_last
GLOBAL| Method name CP2K
GLOBAL| Project name LTA_TEST_AIMD_298K
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 49
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8362 CPU @ 2.80GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 528032616 528032616 528032616 528032616
MEMORY| MemFree 514059852 514059852 514059852 514059852
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 4183644 4183644 4183644 4183644
MEMORY| Slab 562876 562876 562876 562876
MEMORY| SReclaimable 108740 108740 108740 108740
MEMORY| MemLikelyFree 518352236 518352236 518352236 518352236
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2022) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 72
- Shell sets: 72
- Shells: 360
- Primitive Cartesian functions: 480
- Cartesian basis functions: 1008
- Spherical basis functions: 936
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 25
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 2.00E-07
max_scf 4
No outer loop optimization
step_size 5.00E-01
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 50
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 298.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 5 LTA_TEST_AIMD_298K-pos-1.xyz
MD_PAR| Velocities 1 LTA_TEST_AIMD_298K-vel-1.xyz
MD_PAR| Energies 1 LTA_TEST_AIMD_298K-1.ener
MD_PAR| Dump 1 LTA_TEST_AIMD_298K-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 2.49793715700E+08 2.49793719389E+08 3.09598008873E+08
ROT| x 0.816488691964 0.003586330051 0.577350287202
ROT| y -0.411350218231 0.705306794775 0.577350260419
ROT| z -0.405138511940 -0.708893125570 0.577350259948
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 72
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 3
DOF| Degrees of freedom 213
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| Type of thermostat Nose-Hoover-Chains
THERMOSTAT| Nose-Hoover-Chain length 3
THERMOSTAT| Nose-Hoover-Chain time constant [fs] 50.000000
THERMOSTAT| Order of Yoshida integrator 3
THERMOSTAT| Number of multiple time steps 2
THERMOSTAT| Initial potential energy 0.000000000000E+00
THERMOSTAT| Initial kinetic energy 0.471855486150E-03
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 298.000000
MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000
Number of electrons: 384
Number of occupied orbitals: 192
Number of molecular orbitals: 192
Number of orbital functions: 936
Number of independent orbital functions: 936
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 : 0.00100000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.9 0.02190441 -836.7726032324 -8.37E+02
2 OT DIIS 0.15E+00 1.1 0.01440721 -846.5641640193 -9.79E+00
3 OT DIIS 0.15E+00 1.1 0.01097322 -852.2789894311 -5.71E+00
4 OT DIIS 0.15E+00 1.1 0.00781718 -857.5279372517 -5.25E+00
5 OT DIIS 0.15E+00 1.0 0.00620663 -860.5119160030 -2.98E+00
6 OT DIIS 0.15E+00 1.1 0.00482161 -863.1009968918 -2.59E+00
7 OT DIIS 0.15E+00 1.0 0.00368857 -864.9852244304 -1.88E+00
8 OT DIIS 0.15E+00 1.1 0.00294280 -866.1175235446 -1.13E+00
9 OT DIIS 0.15E+00 1.0 0.00230924 -866.9278966559 -8.10E-01
10 OT DIIS 0.15E+00 1.0 0.00195347 -867.3959512674 -4.68E-01
11 OT DIIS 0.15E+00 1.0 0.00163818 -867.7004780501 -3.05E-01
12 OT DIIS 0.15E+00 1.1 0.00147088 -867.9447328527 -2.44E-01
13 OT DIIS 0.15E+00 1.0 0.00131006 -868.1202420706 -1.76E-01
14 OT DIIS 0.15E+00 1.0 0.00110443 -868.3121943102 -1.92E-01
15 OT DIIS 0.15E+00 1.0 0.00091341 -868.4539143786 -1.42E-01
16 OT DIIS 0.15E+00 1.0 0.00071475 -868.5634220917 -1.10E-01
17 OT DIIS 0.15E+00 1.0 0.00054661 -868.6300518016 -6.66E-02
18 OT DIIS 0.15E+00 1.0 0.00042398 -868.6733284217 -4.33E-02
19 OT DIIS 0.15E+00 1.1 0.00037086 -868.6847619609 -1.14E-02
20 OT DIIS 0.15E+00 1.0 0.00026294 -868.7014497955 -1.67E-02
21 OT DIIS 0.15E+00 1.0 0.00024284 -868.7078465310 -6.40E-03
22 OT DIIS 0.15E+00 1.0 0.00017592 -868.7132900914 -5.44E-03
23 OT DIIS 0.15E+00 1.0 0.00013781 -868.7170201047 -3.73E-03
24 OT DIIS 0.15E+00 1.0 0.00011856 -868.7192681610 -2.25E-03
25 OT DIIS 0.15E+00 1.0 0.00009909 -868.7212267648 -1.96E-03
Leaving inner SCF loop after reaching 25 steps.
Electronic density on regular grids: -383.9999999999 0.0000000001
Core density on regular grids: 383.9999999997 -0.0000000003
Total charge density on r-space grids: -0.0000000002
Total charge density g-space grids: -0.0000000002
Overlap energy of the core charge distribution: 0.00000088062533
Self energy of the core charge distribution: -2239.44975806733055
Core Hamiltonian energy: 635.15400466720973
Hartree energy: 938.81734876234191
Exchange-correlation energy: -205.84213425908797
Dispersion energy: 2.59931125140187
Total energy: -868.72122676483934
outer SCF iter = 1 RMS gradient = 0.99E-04 energy = -868.7212267648
----------------------------------- 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 : 0.00100000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.1 0.00035904 -868.7226813026 -1.45E-03
2 OT DIIS 0.15E+00 1.0 0.00024578 -868.7255070019 -2.83E-03
3 OT DIIS 0.15E+00 1.0 0.00017261 -868.7278186820 -2.31E-03
4 OT DIIS 0.15E+00 1.0 0.00011633 -868.7294819457 -1.66E-03
5 OT DIIS 0.15E+00 1.0 0.00006405 -868.7305534445 -1.07E-03
6 OT DIIS 0.15E+00 1.0 0.00004254 -868.7308174587 -2.64E-04
7 OT DIIS 0.15E+00 1.0 0.00002403 -868.7309501723 -1.33E-04
8 OT DIIS 0.15E+00 1.0 0.00001475 -868.7309895711 -3.94E-05
9 OT DIIS 0.15E+00 1.0 0.00000993 -868.7310024826 -1.29E-05
10 OT DIIS 0.15E+00 1.0 0.00000651 -868.7310088931 -6.41E-06
11 OT DIIS 0.15E+00 1.0 0.00000418 -868.7310118976 -3.00E-06
12 OT DIIS 0.15E+00 1.0 0.00000273 -868.7310131020 -1.20E-06
13 OT DIIS 0.15E+00 1.0 0.00000175 -868.7310136215 -5.20E-07
14 OT DIIS 0.15E+00 1.0 0.00000116 -868.7310138231 -2.02E-07
15 OT DIIS 0.15E+00 1.0 0.00000079 -868.7310139054 -8.23E-08
16 OT DIIS 0.15E+00 1.0 0.00000053 -868.7310139445 -3.91E-08
17 OT DIIS 0.15E+00 1.1 0.00000036 -868.7310139629 -1.83E-08
18 OT DIIS 0.15E+00 1.0 0.00000025 -868.7310139710 -8.16E-09
19 OT DIIS 0.15E+00 1.0 0.00000017 -868.7310139747 -3.66E-09
20 OT DIIS 0.15E+00 1.0 0.00000012 -868.7310139763 -1.61E-09
21 OT DIIS 0.15E+00 1.0 0.00000009 -868.7310139771 -7.72E-10
*** SCF run converged in 21 steps ***
Electronic density on regular grids: -384.0000000012 -0.0000000012
Core density on regular grids: 383.9999999997 -0.0000000003
Total charge density on r-space grids: -0.0000000014
Total charge density g-space grids: -0.0000000014
Overlap energy of the core charge distribution: 0.00000088062533
Self energy of the core charge distribution: -2239.44975806733055
Core Hamiltonian energy: 635.14392135176945
Hartree energy: 938.81890109644496
Exchange-correlation energy: -205.84344165835114
Dispersion energy: 2.59936241977532
Total energy: -868.73101397706648
outer SCF iter = 2 RMS gradient = 0.89E-07 energy = -868.7310139771
outer SCF loop converged in 2 iterations or 46 steps
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -868.731013977501675
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 O 0.00000111 0.34109090 -0.00000014
2 1 O -0.00000141 -0.34109139 0.00000010
3 1 O -0.00000042 0.00000001 0.34109177
4 1 O -0.00000005 -0.00000072 -0.34109089
5 1 O 0.34108873 -0.00000092 -0.00000329
6 1 O -0.34109166 -0.00000019 -0.00000251
7 1 O 0.34109228 -0.00000075 -0.00000010
8 1 O -0.34109147 -0.00000098 0.00000050
9 1 O -0.00000013 0.00000080 -0.34109034
10 1 O 0.00000122 -0.00000037 0.34109029
11 1 O -0.00000018 0.34109157 0.00000100
12 1 O -0.00000022 -0.34109094 -0.00000220
13 1 O 0.25183770 0.25183718 -0.40911315
14 1 O -0.25183776 -0.25183780 -0.40911275
15 1 O -0.25183726 0.25183797 0.40911378
16 1 O 0.25183585 -0.25183691 0.40911318
17 1 O -0.40911359 0.25183910 0.25183836
18 1 O -0.40911475 -0.25183592 -0.25183617
19 1 O 0.40911391 -0.25183794 0.25183853
20 1 O 0.40911424 0.25183850 -0.25183793
21 1 O 0.25183582 -0.40911294 0.25183561
22 1 O -0.25183788 -0.40911483 -0.25183679
23 1 O 0.25183702 0.40911640 -0.25183583
24 1 O -0.25183717 0.40911258 0.25183756
25 1 O 0.25183670 0.25183746 0.40911464
26 1 O -0.25183697 -0.25183664 0.40911607
27 1 O 0.25183812 -0.25183812 -0.40911285
28 1 O -0.25183723 0.25183715 -0.40911384
29 1 O 0.25184024 -0.40911699 -0.25183953
30 1 O -0.25183835 -0.40911200 0.25183932
31 1 O -0.25183800 0.40911396 -0.25183801
32 1 O 0.25183982 0.40911095 0.25184046
33 1 O -0.40911300 0.25183713 -0.25183826
34 1 O -0.40911386 -0.25183822 0.25183736
35 1 O 0.40911236 0.25183770 0.25183700
36 1 O 0.40911457 -0.25183722 -0.25183685
37 1 O 0.00000040 0.34553905 0.34553917
38 1 O -0.00000020 -0.34553925 0.34553869
39 1 O -0.00000035 0.34553989 -0.34553973
40 1 O 0.00000001 -0.34553892 -0.34553871
41 1 O 0.34553882 0.00000016 0.34553853
42 1 O 0.34553911 0.00000008 -0.34553874
43 1 O -0.34553824 0.00000015 0.34553904
44 1 O -0.34553970 0.00000052 -0.34553932
45 1 O 0.34553965 0.34554031 0.00000118
46 1 O -0.34553969 0.34553919 0.00000220
47 1 O 0.34553935 -0.34553983 0.00000068
48 1 O -0.34553899 -0.34553890 0.00000103
49 2 Si 0.00000006 -0.02025119 0.00156073
50 2 Si 0.00000011 0.02025129 0.00156080
51 2 Si 0.00000025 -0.02025118 -0.00156101
52 2 Si 0.00000035 0.02025109 -0.00156101
53 2 Si 0.00156093 0.00000004 -0.02025118
54 2 Si 0.00156104 0.00000002 0.02025120
55 2 Si -0.00156093 0.00000005 -0.02025135
56 2 Si -0.00156099 -0.00000009 0.02025124
57 2 Si -0.02025107 0.00156130 0.00000049
58 2 Si 0.02025130 0.00156091 -0.00000008
59 2 Si -0.02025130 -0.00156088 -0.00000002
60 2 Si 0.02025138 -0.00156091 0.00000035
61 2 Si -0.02025109 -0.00000012 -0.00156090
62 2 Si 0.02025065 -0.00000016 -0.00156116
63 2 Si -0.02025141 0.00000040 0.00156073
64 2 Si 0.02025107 0.00000027 0.00156084
65 2 Si -0.00000019 0.00156080 0.02025114
66 2 Si 0.00000016 0.00156060 -0.02025127
67 2 Si 0.00000018 -0.00156117 0.02025133
68 2 Si -0.00000003 -0.00156068 -0.02025113
69 2 Si 0.00156097 -0.02025153 -0.00000009
70 2 Si 0.00156109 0.02025105 0.00000013
71 2 Si -0.00156082 -0.02025148 -0.00000008
72 2 Si -0.00156092 0.02025102 0.00000002
SUM OF ATOMIC FORCES -0.00000069 -0.00000054 0.00000782 0.00000787
Potential energy (Atomic): -797.3284106239240
Potential energy (Total) : -868.7310139775017
Difference : 71.4026033535777
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ force_env_methods.F:430 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_mol_dyn_low
1 CP2K
-------------- next part --------------
A non-text attachment was scrubbed...
Name: LTA_AIMD_TEST_clean.inp
Type: chemical/x-gamess-input
Size: 3005 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240910/67064ddc/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: LTA_TIGHTOPT-fullopt-TZVP-high-prcs_last_config.xyz
Type: chemical/x-xyz
Size: 4729 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240910/67064ddc/attachment-0001.xyz>
More information about the CP2K-user
mailing list