error (v. 8.2, windows)
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Трояна Кисслер
Jul 20, 2021, 12:08:19 PM7/20/21
to cp2k
Hi,
CP2K was downloaded from github (https://github.com/brhr-iwao/CP2K_for_Windows/releases). Win 10 x64
I'm trying to understand periodic calculations. For this I've taken example for input file frome Multiwfn (atached the file), but every time I face a problem (screenshot is atached). How can I fix it?
CP2K was downloaded from github (https://github.com/brhr-iwao/CP2K_for_Windows/releases). Win 10 x64
brhr
Jul 21, 2021, 10:18:10 AM7/21/21
to cp2k
Hi
"SIGILL:Illegal instruction" means the executable is not compatible with your architecture.
Could you try your calculation with 8.1 for x86 or on different PC?
brhr
Трояна Кисслер
Jul 22, 2021, 6:52:23 AM7/22/21
to cp2k
Thank you for your answer
I've tryied calulation with 8.1 for x86, but there is a new problem "Dumping stack trace to cp2k.ssmp.stackdump" (screenshot is atached).
Can try it on another PC, but I doubt it will help.
среда, 21 июля 2021 г. в 17:18:10 UTC+3, brhr:
brhr
Jul 22, 2021, 7:19:10 AM7/22/21
to cp2k
I think the details of the error was written in the output "CP2K_diamond_2x2_DZVP-MOLOPT.out".
Could you post the details of the error?
When I calculated with your input, the almost same error was regenerated
due to BASIS_SET_FILE_NAME specification BASIS_MOLOPT.dat instead of BASIS_MOLOPT in the DFT section.
Трояна Кисслер
Jul 22, 2021, 7:38:13 AM7/22/21
to cp2k
Thank you very much!!!
I forgot that I can find information about error in .out file.
I've deleted ".dat" and now there are no errors.
Can I ask you one more question? How can I understand that calculations are running?
I see the .out file, but his size is 0 kb
четверг, 22 июля 2021 г. в 14:19:10 UTC+3, brhr:
brhr
Jul 22, 2021, 8:01:34 AM7/22/21
to cp2k
If the command prompt is not ready to receive your input, the calculation is proceeding without errors.
You can open and view the content of the .out file on a text editor (WordPad etc) in this case even if the file size is 0 bytes on Windows Explorer.
brhr
Трояна Кисслер
Jul 22, 2021, 9:02:52 AM7/22/21
to cp2k
Thank you!
But there is a new problem "Program received signal SIGSEGV: Segmentation fault - invalid memory reference."
I've atached the screenshot and the out-file as .txt.
Can it be because of "stack size"?
brhr
Jul 22, 2021, 7:14:15 PM7/22/21
to cp2k
"SIGSEGV: Segmentation fault - invalid memory reference" can be caused by insufficient stack size.
The stack size of the binary was set to 4 MB as far as I remember.
This may be insufficient depending on the type of calculation.
This type of the error can be caused by various reasons in general.
I can't tell you the exact reason for the error from the provided information.
When I ran, the calculation was a littele more proceeded than your result.
(I stopped halfway because of time constraints)
-------------------------------------------------------------------
DBCSR| CPU Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| OMP: Current number of threads 6
DBCSR| OMP: Max number of threads 6
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2021-07-22 20:03:03.955
***** ** *** *** ** PROGRAM STARTED ON DESKTOP-2FK7NUA
** **** ****** PROGRAM STARTED BY brhr
***** ** ** ** ** PROGRAM PROCESS ID 134
**** ** ******* ** PROGRAM STARTED IN /
CP2K| version string: CP2K version 8.1
CP2K| source code revision number: git:0b61f2f
CP2K| cp2kflags: omp libint fftw3 libxc pexsi quip spglib sirius libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at 08 Feb 2021 19:45:34
CP2K| Program compiled on Lenovo-PC
CP2K| Program compiled for Cygwin-i686-gfortran-FFTW3-LIBINT2-SIRIUS-PEXSI
CP2K| Data directory path /home/user/cp2k-8.1/data
CP2K| Input file name CP2K_diamond_2x2_DZVP-MOLOPT.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 diamond
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 1
GLOBAL| Number of threads for this process 6
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Core(TM) i5-9400 CPU @ 2.90GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 8284068 8284068 8284068 8284068
MEMORY| MemFree 3546204 3546204 3546204 3546204
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 0 0 0 0
MEMORY| Slab 0 0 0 0
MEMORY| SReclaimable 0 0 0 0
MEMORY| MemLikelyFree 3546204 3546204 3546204 3546204
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 64
- Shell sets: 64
- Shells: 320
- Primitive Cartesian functions: 448
- Cartesian basis functions: 896
- Spherical basis functions: 832
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: 100
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
--------------------------------------------------------
Mixing method: DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
Number of electrons: 256
Number of occupied orbitals: 128
Number of molecular orbitals: 128
Number of orbital functions: 832
Number of independent orbital functions: 832
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
---abort by Ctrl+C
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