[CP2K-user] [CP2K:21442] Re: Quickstep algorithm initialization and crashing.
John Smith
johnsmithdft at gmail.com
Tue May 6 13:35:31 UTC 2025
Greetings, Please find attached input and output files.
Thanks!
On Tuesday, May 6, 2025 at 3:00:07 PM UTC+2 Frederick Stein wrote:
> Dear John,
> Please provide the actual error message (from bash or the job scheduler)
> and the CP2K output file.
> Best,
> Frederick
>
> John Smith schrieb am Dienstag, 6. Mai 2025 um 13:52:59 UTC+2:
>
>> Hello everyone,
>>
>> I'm currently running some simulations on transition metal oxides and
>> would like to perform spin-polarized DFT calculations. However, I keep
>> encountering a recurring *CPASSERT* error that I haven’t been able to
>> diagnose. I've reviewed previous threads and updated my input files
>> accordingly, but the error persists.
>>
>> I’m trying to perform calculations with a fixed spin configuration and do
>> not want to allow spin relaxation or spin flipping. If anyone could spot
>> any obvious issues in my input file or offer guidance, I would greatly
>> appreciate it.
>>
>> Thanks in advance for your help!
>>
>>
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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 32
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 2025-05-06 15:22:09.155
***** ** *** *** ** PROGRAM STARTED ON n1000
** **** ****** PROGRAM STARTED BY x_anina
***** ** ** ** ** PROGRAM PROCESS ID 695647
**** ** ******* ** PROGRAM STARTED IN /proj/naiss2023-5-538/users/x_anina/N
iOOH_unitcell_Opt_spin_copy
CP2K| version string: CP2K version 2024.3
CP2K| source code revision number: git:6712648
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K| ed2
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Nov 14 09:13:15 CET 2024
CP2K| Program compiled on tetralith0.nsc.liu.se
CP2K| Program compiled for Linux-x86-64-g11-ompi415_full_cosma_el9
CP2K| Data directory path /software/sse2/tetralith_el9/manual/CP2K/2024.3/g1
CP2K| Input file name NiOOH.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 __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name NiOOH_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 MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 32
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) Gold 6130 CPU @ 2.10GHz
GLOBAL| CPUID 1003
GLOBAL| Compiled for CPUID 1002
*** HINT in environment.F:921 :: 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 97637724 97637724 97637724 97637724
MEMORY| MemFree 91237288 91237288 91237288 91237288
MEMORY| Buffers 11648 11648 11648 11648
MEMORY| Cached 302336 302336 302336 302336
MEMORY| Slab 296084 296084 296084 296084
MEMORY| SReclaimable 61656 61656 61656 61656
MEMORY| MemLikelyFree 91612928 91612928 91612928 91612928
CELL_TOP| Volume [angstrom^3]: 473.766000
CELL_TOP| Vector a [angstrom 5.620 0.000 0.000 |a| = 5.620000
CELL_TOP| Vector b [angstrom 0.000 5.620 0.000 |b| = 5.620000
CELL_TOP| Vector c [angstrom 0.000 0.000 15.000 |c| = 15.000000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 473.766000
CELL| Vector a [angstrom]: 5.620 0.000 0.000 |a| = 5.620000
CELL| Vector b [angstrom]: 0.000 5.620 0.000 |b| = 5.620000
CELL| Vector c [angstrom]: 0.000 0.000 15.000 |c| = 15.000000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 473.766000
CELL_REF| Vector a [angstrom 5.620 0.000 0.000 |a| = 5.620000
CELL_REF| Vector b [angstrom 0.000 5.620 0.000 |b| = 5.620000
CELL_REF| Vector c [angstrom 0.000 0.000 15.000 |c| = 15.000000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*** WARNING in cryssym.F:180 :: Symmetry library SPGLIB not available ***
*******************************************************************************
Kpoints
*******************************************************************************
BRILLOUIN| K-point scheme Monkhorst-Pack
BRILLOUIN| K-Point grid 5 5 1
BRILLOUIN| Accuracy in Symmetry determination 0.100000E-05
BRILLOUIN| K-Point point group symmetrization OFF
BRILLOUIN| Wavefunction type COMPLEX
BRILLOUIN| Use full k-point grid
BRILLOUIN| List of Kpoints [2 Pi/Bohr] 25
BRILLOUIN| Number Weight X Y Z
BRILLOUIN| 1 0.04000 -0.40000 -0.40000 0.00000
BRILLOUIN| 2 0.04000 -0.40000 -0.20000 0.00000
BRILLOUIN| 3 0.04000 -0.40000 0.00000 0.00000
BRILLOUIN| 4 0.04000 -0.40000 0.20000 0.00000
BRILLOUIN| 5 0.04000 -0.40000 0.40000 0.00000
BRILLOUIN| 6 0.04000 -0.20000 -0.40000 0.00000
BRILLOUIN| 7 0.04000 -0.20000 -0.20000 0.00000
BRILLOUIN| 8 0.04000 -0.20000 0.00000 0.00000
BRILLOUIN| 9 0.04000 -0.20000 0.20000 0.00000
BRILLOUIN| 10 0.04000 -0.20000 0.40000 0.00000
BRILLOUIN| 11 0.04000 0.00000 -0.40000 0.00000
BRILLOUIN| 12 0.04000 0.00000 -0.20000 0.00000
BRILLOUIN| 13 0.04000 0.00000 0.00000 0.00000
BRILLOUIN| 14 0.04000 0.00000 0.20000 0.00000
BRILLOUIN| 15 0.04000 0.00000 0.40000 0.00000
BRILLOUIN| 16 0.04000 0.20000 -0.40000 0.00000
BRILLOUIN| 17 0.04000 0.20000 -0.20000 0.00000
BRILLOUIN| 18 0.04000 0.20000 0.00000 0.00000
BRILLOUIN| 19 0.04000 0.20000 0.20000 0.00000
BRILLOUIN| 20 0.04000 0.20000 0.40000 0.00000
BRILLOUIN| 21 0.04000 0.40000 -0.40000 0.00000
BRILLOUIN| 22 0.04000 0.40000 -0.20000 0.00000
BRILLOUIN| 23 0.04000 0.40000 0.00000 0.00000
BRILLOUIN| 24 0.04000 0.40000 0.20000 0.00000
BRILLOUIN| 25 0.04000 0.40000 0.40000 0.00000
*******************************************************************************
*******************************************************************************
*******************************************************************************
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** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ qs_environment.F:1556 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_init_subsys
1 CP2K
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