[CP2K-user] Regression Test With multi-gpu

[vitesse lin]

Hi everyone,

Can CP2K regression test run on multiple-GPU or what configuration I used 
is incorrect?

"local_cuda.psmp.conf" is as follow.
export FORT_C_NAME=local_cuda
dir_base=$PWD
cp2k_version=psmp
dir_triplet=${FORT_C_NAME}
export ARCH=${dir_triplet}
cp2k_dir=../cp2k

numprocs=4
numthreads=2
maxtasks=8

leakcheck="NO"
default_err_tolerance="1.0E-14"
cp2k_run_prefix="mpirun -np ${numprocs}"
job_max_time="900"

Failed tests are as follow.

   1. libcp2k_unittest                
   2. ice.inp                         
   3. H2O-qmmm-none-force-mixing-1.inp
   4. RI_MP2_H2O_NONORTHO_MME.inp     
   5. farming-1.inp                   
   6. N3_dp_md.inp                    
   7. farming.inp                     
   8. dbcsr_types_01.inp              
   9. farming-1.inp                   
   10. farming-2.inp                   
   11. farming-3.inp                   
   12. farming-4.inp                   
   13. farming-5.inp                   
   14. farming-6.inp                   
   15. farming-7.inp                   
   16. farming-8.inp                   
   17. farming-9.inp

The partial log of regression output.

*************************** testing started ******************************
 started on  Thu Dec 5 00:28:56 CST 2019
 configuration: local_cuda-psmp
 regtesting location summary file: 
/home/result/regress-4-2-8/TEST-local_cuda-psmp-2019-12-05_00-28-56/summary.txt
 regtesting location error_summary file: 
/home/result/regress-4-2-8/TEST-local_cuda-psmp-2019-12-05_00-28-56/error_summary
 regtesting location memory_summary file: 
/home/result/regress-4-2-8/TEST-local_cuda-psmp-2019-12-05_00-28-56/memory_summary
 regtesting location output dir: 
/home/result/regress-4-2-8/TEST-local_cuda-psmp-2019-12-05_00-28-56
 regtesting location last dir: 
/home/result/regress-4-2-8/LAST-local_cuda-psmp
---------------------------- Settings ------------------------------------
maxtasks         = 8
numprocs         = 4
OMP_NUM_THREADS  = 2
cp2k_run_prefix  = mpirun -np 4
cp2k_run_postfix =
cp2k_prefix      = mpirun -np 4 
/home/result/regress-4-2-8/../cp2k/exe/local_cuda/cp2k.psmp
cp2k_postfix     =
cp2k_version     = psmp
dir_triplet      = local_cuda
job_max_time     = 900
leakcheck        = NO
doretest         = no
nobuild          = nobuild
quick            = quick
noreset          = reset
shard            = 1 / 1
skiptest         = noskiptest
do_unit_test     = yes
farming          = no
maxbuildtasks    = 8

Thanks,
Vitesse.
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