[CP2K-user] error (v. 8.2, windows)
Трояна Кисслер
troyana... at gmail.com
Thu Jul 22 13:02:52 UTC 2021
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"?
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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 4
DBCSR| OMP: Max number of threads 4
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2021-07-22 14:52:40.093
***** ** *** *** ** PROGRAM STARTED ON DESKTOP-I3K8IOU
** **** ****** PROGRAM STARTED BY 79110
***** ** ** ** ** PROGRAM PROCESS ID 735
**** ** ******* ** 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 4
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Core(TM) i5-3337U CPU @ 1.80GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 8260888 8260888 8260888 8260888
MEMORY| MemFree 3620748 3620748 3620748 3620748
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 3620748 3620748 3620748 3620748
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
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