[CP2K-user] [CP2K:21988] Cell OPT stops right before the second step of SCF
Dat Ho
dathilos at gmail.com
Fri Nov 28 10:02:57 UTC 2025
I'm trying to run a cell optimisation simulation of a crystal but it stops
every time at the second SCF step. Can anybody spot why? I attached my
input and out file.
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srun: error: Ignoring ControlAddr since SlurmctldHost is set.
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 96
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 2025-11-27 13:45:04.270
***** ** *** *** ** PROGRAM STARTED ON bmdcompute4.bmddomain.lan
** **** ****** PROGRAM STARTED BY fp1dat
***** ** ** ** ** PROGRAM PROCESS ID 3176236
**** ** ******* ** PROGRAM STARTED IN /home/fp1dat/Lukas
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number: git:b4a17a5
CP2K| cp2kflags: omp libint fftw3 libxc libgrpp elpa parallel mpi_f08 scalapack
CP2K| cosma xsmm spglib mkl sirius libvori libbqb libvdwxc hdf5
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri May 23 12:27:32 PM CEST 2025
CP2K| Program compiled on rocky9-5-compile
CP2K| Program compiled for local
CP2K| Data directory path /group/cp2k2024.1.impi/data/
CP2K| Input file name lukas.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT_UCL
GLOBAL| Potential file name GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name bulk-cell_opt
GLOBAL| Run type CELL_OPT
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 COSMA
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 96
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 8468
GLOBAL| CPUID 1003
GLOBAL| Compiled for CPUID 1002
*** HINT in environment.F:920 :: The compiler target flags (x86_avx2) ***
*** used to build this binary cannot exploit all extensions of this CPU ***
*** model (x86_avx512). Consider compiler target flags as part of FCFLAGS ***
*** and CFLAGS (ARCH file). ***
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 1055995112 1055995112 1055995112 1055995112
MEMORY| MemFree 820208564 820208564 820210076 820208771
MEMORY| Buffers 4100 4100 4100 4100
MEMORY| Cached 209004748 209004736 209004748 209004747
MEMORY| Slab 1633624 1633624 1633624 1633624
MEMORY| SReclaimable 776204 776204 776204 776204
MEMORY| MemLikelyFree 1029993616 1029993616 1029995124 1029993822
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 4
- Atoms: 14
- Shell sets: 14
- Shells: 66
- Primitive Cartesian functions: 70
- Cartesian basis functions: 178
- Spherical basis functions: 166
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: 200
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.]: 0.000000
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.472
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 185.022507
CELL| Vector a [angstrom]: 6.003 0.000 0.000 |a| = 6.003400
CELL| Vector b [angstrom]: 7.207 12.483 0.000 |b| = 14.414600
CELL| Vector c [angstrom]: -1.966 4.142 2.469 |c| = 5.207100
CELL| Angle (b,c), alpha [degree]: 60.000000
CELL| Angle (a,c), beta [degree]: 112.186000
CELL| Angle (a,b), gamma [degree]: 60.000000
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 62
Number of occupied orbitals: 31
Number of molecular orbitals: 31
Number of orbital functions: 166
Number of independent orbital functions: 166
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.30E+00 1.5 0.88031046 -125.6475531448 -1.26E+02
2 Broy./Diag. 0.30E+00 1.6 0.64232309 -117.1131118192 8.53E+00
3 Broy./Diag. 0.30E+00 1.5 0.23292519 -120.3748651840 -3.26E+00
4 Broy./Diag. 0.30E+00 1.4 0.05433170 -121.5194809302 -1.14E+00
5 Broy./Diag. 0.30E+00 1.3 0.05317652 -122.5755887785 -1.06E+00
6 Broy./Diag. 0.30E+00 1.3 0.03855614 -122.7033689281 -1.28E-01
7 Broy./Diag. 0.30E+00 1.3 0.01256543 -122.6290671318 7.43E-02
8 Broy./Diag. 0.30E+00 1.5 0.00706327 -122.5386794258 9.04E-02
9 Broy./Diag. 0.30E+00 1.6 0.00162595 -122.5139951319 2.47E-02
10 Broy./Diag. 0.30E+00 1.4 0.00039099 -122.5215500277 -7.55E-03
11 Broy./Diag. 0.30E+00 1.5 0.00025512 -122.5237888822 -2.24E-03
12 Broy./Diag. 0.30E+00 1.3 0.00009605 -122.5249971775 -1.21E-03
13 Broy./Diag. 0.30E+00 1.3 0.00004000 -122.5240350476 9.62E-04
14 Broy./Diag. 0.30E+00 1.3 0.00001601 -122.5237336210 3.01E-04
15 Broy./Diag. 0.30E+00 1.6 0.00000620 -122.5236232739 1.10E-04
16 Broy./Diag. 0.30E+00 1.6 0.00000249 -122.5236313375 -8.06E-06
17 Broy./Diag. 0.30E+00 1.6 0.00000115 -122.5236327511 -1.41E-06
18 Broy./Diag. 0.30E+00 1.4 0.00000050 -122.5236335354 -7.84E-07
*** SCF run converged in 18 steps ***
Electronic density on regular grids: -61.9999999999 0.0000000001
Core density on regular grids: 62.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00008013378982
Self energy of the core charge distribution: -311.34832864723012
Core Hamiltonian energy: 95.11549052214333
Hartree energy: 125.77949079956014
Exchange-correlation energy: -32.07036634370685
Total energy: -122.52363353544369
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -122.523632016587101
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -122.5236320166
Internal Pressure [bar] = 513161.4992663693
Used time = 27.910
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
*** WARNING in fm/cp_fm_elpa.F:522 :: Setting real_kernel for ELPA failed ***
Step is scaled; Scaling factor = 0.88769
CELL| Volume [angstrom^3]: 202.818577
CELL| Vector a [angstrom]: 6.025 0.000 0.000 |a| = 6.024876
CELL| Vector b [angstrom]: 7.243 12.512 0.000 |b| = 14.457065
CELL| Vector c [angstrom]: -2.066 4.175 2.691 |c| = 5.379573
CELL| Angle (b,c), alpha [degree]: 61.360935
CELL| Angle (a,c), beta [degree]: 112.585417
CELL| Angle (a,b), gamma [degree]: 59.934849
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 62
Number of occupied orbitals: 31
Number of molecular orbitals: 31
Number of orbital functions: 166
Number of independent orbital functions: 166
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
Extrapolation method: previous_p
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 1.1 1.47119153 -120.0714896797 -1.20E+02
2 Broy./Diag. 0.30E+00 1.5 2.03080331 -117.1498155889 2.92E+00
3 Broy./Diag. 0.30E+00 1.4 0.60726154 -117.5862166586 -4.36E-01
4 Broy./Diag. 0.30E+00 1.4 0.32821627 -121.5332846984 -3.95E+00
5 Broy./Diag. 0.30E+00 1.5 0.34163163 -122.3349934221 -8.02E-01
6 Broy./Diag. 0.30E+00 1.5 0.21494747 -123.4594462198 -1.12E+00
7 Broy./Diag. 0.30E+00 1.5 0.06773588 -123.1302098967 3.29E-01
8 Broy./Diag. 0.30E+00 1.5 0.04112872 -123.2579960923 -1.28E-01
9 Broy./Diag. 0.30E+00 1.4 0.02650676 -123.2354452710 2.26E-02
10 Broy./Diag. 0.30E+00 1.4 0.01243814 -123.1432380737 9.22E-02
11 Broy./Diag. 0.30E+00 1.5 0.00215252 -123.1399012787 3.34E-03
12 Broy./Diag. 0.30E+00 1.4 0.00116526 -123.1557363920 -1.58E-02
13 Broy./Diag. 0.30E+00 1.5 0.00092396 -123.1639969266 -8.26E-03
14 Broy./Diag. 0.30E+00 1.4 0.00028118 -123.1671015635 -3.10E-03
15 Broy./Diag. 0.30E+00 1.4 0.00028764 -123.1677084915 -6.07E-04
16 Broy./Diag. 0.30E+00 1.3 0.00028395 -123.1686076388 -8.99E-04
17 Broy./Diag. 0.30E+00 1.3 0.00016622 -123.1678759987 7.32E-04
18 Broy./Diag. 0.30E+00 1.2 0.00001421 -123.1680130366 -1.37E-04
19 Broy./Diag. 0.30E+00 1.2 0.00001500 -123.1679956564 1.74E-05
20 Broy./Diag. 0.30E+00 1.3 0.00000138 -123.1679848812 1.08E-05
21 Broy./Diag. 0.30E+00 1.4 0.00000312 -123.1679881685 -3.29E-06
22 Broy./Diag. 0.30E+00 1.2 0.00000033 -123.1679879856 1.83E-07
*** SCF run converged in 22 steps ***
Electronic density on regular grids: -62.0000008861 -0.0000008861
Core density on regular grids: 62.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000008861
Total charge density g-space grids: -0.0000008861
Overlap energy of the core charge distribution: 0.00000384872556
Self energy of the core charge distribution: -311.34832864723012
Core Hamiltonian energy: 91.88481053300116
Hartree energy: 127.57206952637837
Exchange-correlation energy: -31.27654324651505
Total energy: -123.16798798564010
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -123.167987811626887
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -123.1679878116
Internal Pressure [bar] = 202914.2512296906
Real energy change = -0.6443557950
Predicted change in energy = -0.9097271304
Scaling factor = 0.8876940640
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 32.041
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1739279919
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1390450932
Conv. limit for gradients = 0.0000190000
Conv. for gradients = NO
RMS gradient = 0.0558020956
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 202814.2512296906
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 761
--------------------------
OPTIMIZATION STEP: 2
--------------------------
*** WARNING in fm/cp_fm_elpa.F:522 :: Setting real_kernel for ELPA failed ***
CELL| Volume [angstrom^3]: 210.143135
CELL| Vector a [angstrom]: 6.082 0.000 0.000 |a| = 6.082467
CELL| Vector b [angstrom]: 7.266 12.507 0.000 |b| = 14.464798
CELL| Vector c [angstrom]: -2.124 4.236 2.762 |c| = 5.485395
CELL| Angle (b,c), alpha [degree]: 61.757892
CELL| Angle (a,c), beta [degree]: 112.786171
CELL| Angle (a,b), gamma [degree]: 59.844035
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 62
Number of occupied orbitals: 31
Number of molecular orbitals: 31
Number of orbital functions: 166
Number of independent orbital functions: 166
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
*** WARNING in qs_wf_history_methods.F:611 :: Change in cell ***
*** neighborlist: might affect quality of initial guess ***
Extrapolation method: previous_p
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
slurmstepd: error: *** STEP 137336.0 ON bmdcompute4 CANCELLED AT 2025-11-28T10:51:06 ***
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