[CP2K-user] [CP2K:21291] Re: CP2K.2025.01 official test failure after compilation
Guozhen Zhang
histhinking at gmail.com
Mon Mar 17 11:25:34 UTC 2025
Update: I ran a customized test, and got an error pointing to memory issue.
Though on another server I ran this job successfully.
This job is a single-point calculation with PBE and 3*4*1 K-mesh points.
Please find the input file, and standard error and log files in the
attachment.
You comments are appreciated.
Guozhen
On Monday, March 17, 2025 at 4:32:32 PM UTC+8 Guozhen Zhang wrote:
> Hi ALL,
>
> After successfully compiling local.psmp version of CP2K.2025.01 using gcc
> 11.04 + openmpi 4.1.4 + Intel MKL 2024, I conducted the official test, but
> failed in some of them.
>
> Please find the screen output information in the attached file.
>
> I have little clue to solve the problem.
>
> Any comments are appreciated!
>
> Guozhen
>
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Time is Mon Mar 17 18:30:21 CST 2025
Directory is $HOME/cp2k_test/dyes
This job runs on the following nodes:
anode24
This job has allocated 64 cpu cores.
SIRIUS 7.6.1, git hash: https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.6.1
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 64
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 2025-03-17 18:30:22.345
***** ** *** *** ** PROGRAM STARTED ON anode24
** **** ****** PROGRAM STARTED BY guozhen
***** ** ** ** ** PROGRAM PROCESS ID 338447
**** ** ******* ** PROGRAM STARTED IN $HOME/cp2k_test/dyes
CP2K| version string: CP2K version 2025.1
CP2K| source code revision number: git:9635df4
CP2K| cp2kflags: omp libint fftw3 libxc libgrpp elpa parallel scalapack mpi_f08
CP2K| cosma xsmm plumed2 spglib mkl sirius libvori libbqb libvdwxc
CP2K| hdf5
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Mar 17 17:55:27 CST 2025
CP2K| Program compiled on hanhai22-02
CP2K| Program compiled for local
CP2K| Data directory path $HOME/softwares/cp2k-2025.1/data
CP2K| Input file name N-Np.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name N-Np
GLOBAL| Run type ENERGY
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 64
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default
GLOBAL| CPU model name AMD EPYC 9654 96-Core Processor
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 792248132 792248132 792248132 792248132
MEMORY| MemFree 742476416 742476416 742476416 742476416
MEMORY| Buffers 109464 109464 109464 109464
MEMORY| Cached 1669856 1669856 1669856 1669856
MEMORY| Slab 2134356 2134356 2134356 2134356
MEMORY| SReclaimable 410236 410236 410236 410236
MEMORY| MemLikelyFree 744665972 744665972 744665972 744665972
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2025) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 4
- Atoms: 200
- Shell sets: 200
- Shells: 824
- Primitive Cartesian functions: 1000
- Cartesian basis functions: 2008
- Spherical basis functions: 1896
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: 128
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 5.00E-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
Number of electrons: 560
Number of occupied orbitals: 280
Number of molecular orbitals: 280
Number of orbital functions: 1896
Number of independent orbital functions: 1896
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
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