请教大佬，在Ubuntu20.04虚拟机上按照楼主的步骤安装，显示安装成功了：
------------------------------- Summary--------------------------------
Number of FAILED tests 0
Number of WRONG tests 0
Number of CORRECT tests 3806
Total number of tests 3806
Summary: correct: 3806 / 3806; 162min
Status: OK
…… ……
Successfully built 1166e52fb4fa
Successfully tagged cp2k_prod_psmp:latest
但是在运行任务时，出现了下面的错误：
root@ubuntu:/home/cp2k10.0/benchmarks/QS_single_node#docker run --shm-size=1g -ti -v "$(pwd)":/mnt cp2k_prod_psmp mpiexec-genv OMP_NUM_THREADS=1 -np 2 cp2k dbcsr.inp
******** ****** ** PROGRAM STARTED AT 2022-07-29 01:42:00.884
******* *** *** ** PROGRAM STARTED ON 38a900c1646c
** **** ****** PROGRAM STARTED BY <unknown>
******* ** ** ** PROGRAM PROCESS ID 398
****** ******* ** PROGRAM STARTED IN /mnt
CP2K| version string: CP2K version 2022.1(Development Version)
CP2K|source code revision number: git:
CP2K|cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm
CP2K| a quip xsmm plumed2 spglib siriuslibvori libbqb
CP2K|Program compiled at Thu Jul 28 10:46:55 UTC 2022
CP2K|Program compiled on 2e08f5a880fd
CP2K|Program compiled for local
CP2K|Data directory path /opt/cp2k/data
CP2K|Input file name dbcsr.inp
GLOBAL| Method name TEST
GLOBAL| Project name PROJECT
GLOBAL| Run type NONE
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| Minimum number of eigenvectors forELPA usage 16
GLOBAL| Orthonormality check foreigenvectors DISABLED
GLOBAL| Matrix multiplication library COSMA
GLOBAL| All-to-all communication in singleprecision F
GLOBAL| FFTs using library dependentlengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passingprocesses 2
GLOBAL| Number of threads for thisprocess 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created byOpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Core(TM) i5-8250U CPU@ 1.60GHz
GLOBAL| CPUID 1002
…… ……
*******************************************************************************
* PERFORMANCETESTS *
*******************************************************************************
Testing with sizes 13800 13800 13800 min/max blocksizes 23 23 transposed? F T
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 399 RUNNING AT 38a900c1646c
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXITSTRING: Killed (signal 9)
This typically refers to a problem with yourapplication.
Please see the FAQpage for debugging suggestions
应该怎么解决呢？请多指教。
发表于 Post on 2022-6-27 08:22:27
楼主 Author