[CP2K-user] Regression Test With multi-gpu

[jt Yang]

Hi Lin,

I think the "master-branch" should mean "version 7.0(development)", I used 
it too,
I just followed "install_cp2k_toolchain.sh" routine, use as much pkg as it 
recommend, except gcc(I already have v8.3) and some SIRIUS support.
though I only have two gtx2080, I still let the --gpu-ver=P100, and pray it 
will work

finally, I found in  "arch/local_cuda.ssmp", the "NVCC" is just "=nvcc",not 
"=/usr/local/cuda-xx/bin/nvcc",and "$CUDA_PATH" is not defined, which lead 
to a "make Error"

then I add:
NVCC=/usr/local/cuda-xx/bin/nvcc
CUDA_PATH   = /usr/local/cuda-xx

I got the local_cuda.ssmp version cp2k, and it passed all tests.

here is the main message when run with -v option:
 CP2K version 7.0 (Development Version)
 Source code revision git:4a6b4eb
 cp2kflags: omp libint fftw3 libxc acc pw_cuda xsmm dbcsr_acc plumed2 spglib
 compiler: GCC version 8.3.0

Good luck,

J.T.Yang 
On Wednesday, December 11, 2019 at 2:49:33 PM UTC+8, vitesse lin wrote:
>
> Hi Yang,
>
> I am using master branch.
>
> How did you make the binary file and what is the test that you can run 
> pass?
> You can post more information about yours.
>
>
> jt Yang於 2019年12月11日星期三 UTC+8下午2時26分44秒寫道：
>>
>> Hi lin,
>>
>> I encountered with similar question with CP2K(7.0 development) and still 
>> looking for help,
>> which version you're using?
>>
>> Though I made a binary file could pass all test, I can't run it with conf 
>> file,
>>
>> Besides, I have two gpus, when run without conf file, only one of two 
>> doing job and I see in your conf file, no keywords specify how many gpus 
>> should be used, which is another question confusing me.
>>
>> Good luck,
>>
>> J.T.Yang 
>>
>> On Thursday, December 5, 2019 at 2:49:41 PM UTC+8, vitesse lin wrote:
>>>
>>> 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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