[CP2K-user] [CP2K:20285] Re: Running cp2k on GPU

[Johann Pototschnig]

For cuda it is rather:
https://github.com/tom-papatheodore/hello_jobstep

On Friday, June 7, 2024 at 6:52:33 PM UTC+2 Johann Pototschnig wrote:

> It links to cuda, there should be no problem, but you are missing the 
> mpirun / srun:
>
> mpirun -n 1 -x OMP_NUM_THREADS=$...  /cp2k_plumed_gpu/cp2k-2024.1/exe/local_cuda/cp2k.psmp 
> -i colvars.inp -o colvars.out
>
>
> depending on your system there might be additional options for mpirun/srun 
> necessary. 
>
> The following program can help to figure out bindings:
> https://code.ornl.gov/olcf/hello_jobstep
>
> On Friday, June 7, 2024 at 5:18:47 PM UTC+2 Hemanth Haridas wrote:
>
>> CC          = 
>> /gcc-8.5.0/openmpi-4.1.6-chhfokbbf3fbb2t4uo7ns4ukaripskzj/bin/mpicc
>>
>> CXX         = 
>> /gcc-8.5.0/openmpi-4.1.6-chhfokbbf3fbb2t4uo7ns4ukaripskzj/bin/mpic++
>>
>> AR          = ar -r
>>
>> FC          = 
>> /gcc-8.5.0/openmpi-4.1.6-chhfokbbf3fbb2t4uo7ns4ukaripskzj/bin/mpifort
>>
>> LD          = 
>> /gcc-8.5.0/openmpi-4.1.6-chhfokbbf3fbb2t4uo7ns4ukaripskzj/bin/mpifort
>>
>> #
>>
>> DFLAGS      = -D__OFFLOAD_CUDA -D__DBCSR_ACC  -D__LIBXSMM  -D__parallel 
>> -D__MKL -D__FFTW3  -D__SCALAPACK -D__LIBINT -D__LIBXC -D__LIBGRPP -D__GSL 
>> -D__PLUMED2 -D__SPGLIB  -D__OFFLOAD_GEMM  -D__SPLA
>>
>> #
>>
>> WFLAGS      = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type 
>> -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation 
>> -Werror=tabs -Werror=target-lifetime -Werror=underflow 
>> -Werror=unused-but-set-variable -Werror=unused-variable 
>> -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label 
>> -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized 
>> -Wuninitialized -Wuse-without-only
>>
>> #
>>
>> FCDEBFLAGS  = -fbacktrace -ffree-form -fimplicit-none -std=f2008
>>
>> CFLAGS      = -fno-omit-frame-pointer -fopenmp -g -mtune=native  -O3 
>> -funroll-loops $(PROFOPT)  
>> -I/gcc-8.5.0/openmpi-4.1.6-chhfokbbf3fbb2t4uo7ns4ukaripskzj/include 
>> -pthread  -m64 
>> -I/gcc-8.5.0/intel-oneapi-mkl-2023.2.0-etwucm5d3s2qu7eiuaaxastbiukj2ori/mkl/2023.2.0/include 
>> -I/gcc-8.5.0/intel-oneapi-mkl-2023.2.0-etwucm5d3s2qu7eiuaaxastbiukj2ori/mkl/2023.2.0/include/fftw 
>> -I'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' 
>> -I'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/libxc-6.2.2/include' 
>> -I'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/libgrpp-main-20231215/include' 
>> -I'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/libxsmm-1.17/include' 
>> -I'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/gsl-2.7/include' 
>> -I/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/spglib-1.16.2/include 
>> -I'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/SpLA-1.5.5/include/spla' 
>> -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter 
>> -Wno-deprecated-declarations $(DFLAGS) 
>> -I/gcc-8.5.0/cuda-11.8.0-3wlxktsbgw2ui4wvdnsy7w7xyxlkkwju/include
>>
>> FCFLAGS     = -fno-omit-frame-pointer -fopenmp -g -mtune=native  -O3 
>> -funroll-loops $(PROFOPT)  
>> -I/gcc-8.5.0/openmpi-4.1.6-chhfokbbf3fbb2t4uo7ns4ukaripskzj/include 
>> -pthread  -m64 
>> -I/gcc-8.5.0/intel-oneapi-mkl-2023.2.0-etwucm5d3s2qu7eiuaaxastbiukj2ori/mkl/2023.2.0/include 
>> -I/gcc-8.5.0/intel-oneapi-mkl-2023.2.0-etwucm5d3s2qu7eiuaaxastbiukj2ori/mkl/2023.2.0/include/fftw 
>> -I'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' 
>> -I'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/libxc-6.2.2/include' 
>> -I'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/libgrpp-main-20231215/include' 
>> -I'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/libxsmm-1.17/include' 
>> -I'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/gsl-2.7/include' 
>> -I/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/spglib-1.16.2/include 
>> -I'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/SpLA-1.5.5/include/spla' 
>> $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS)
>>
>> CXXFLAGS    = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native 
>> -mtune=native --std=c++14 $(DFLAGS) -Wno-deprecated-declarations 
>> -I/gcc-8.5.0/cuda-11.8.0-3wlxktsbgw2ui4wvdnsy7w7xyxlkkwju/include
>>
>> #
>>
>> LDFLAGS     =  $(FCFLAGS) -Wl,--enable-new-dtags -pthread 
>> -L/gcc-8.5.0/openmpi-4.1.6-chhfokbbf3fbb2t4uo7ns4ukaripskzj/lib 
>> -L/gcc-8.5.0/ucx-1.14.0-cupo7hrn2exqqwfyatdigeuiiqijaulw/lib -L/uufs/
>> chpc.utah.edu/sys/spack/v019/linux-rocky8-x86_64/gcc-8.5.0/zlib-1.2.13-dcpzngybj4fisn6ojapnels3yfwcxqgk/lib 
>> -Wl,-rpath 
>> -Wl,/gcc-8.5.0/openmpi-4.1.6-chhfokbbf3fbb2t4uo7ns4ukaripskzj/lib 
>> -Wl,-rpath -Wl,/gcc-8.5.0/ucx-1.14.0-cupo7hrn2exqqwfyatdigeuiiqijaulw/lib 
>> -Wl,-rpath -Wl,/gcc-8.5.0/zlib-1.2.13-dcpzngybj4fisn6ojapnels3yfwcxqgk/lib  
>>   
>> -L'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' 
>> -L'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/libxc-6.2.2/lib' 
>> -Wl,-rpath,'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/libxc-6.2.2/lib' 
>> -L'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/libgrpp-main-20231215/lib' 
>> -Wl,-rpath,'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/libgrpp-main-20231215/lib' 
>> -L'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/libxsmm-1.17/lib' 
>> -Wl,-rpath,'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/libxsmm-1.17/lib' 
>> -L'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/gsl-2.7/lib' 
>> -Wl,-rpath,'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/gsl-2.7/lib' 
>> -L'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/plumed-2.9.0/lib' 
>> -Wl,-rpath,'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/plumed-2.9.0/lib' 
>> -L'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/spglib-1.16.2/lib' 
>> -Wl,-rpath,'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/spglib-1.16.2/lib' 
>> -L'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/SpLA-1.5.5/lib/cuda' 
>> -Wl,-rpath,'/cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/SpLA-1.5.5/lib/cuda' 
>> -L'/gcc-8.5.0/cuda-11.8.0-3wlxktsbgw2ui4wvdnsy7w7xyxlkkwju/targets/x86_64-linux/lib' 
>> -Wl,-rpath,'/gcc-8.5.0/cuda-11.8.0-3wlxktsbgw2ui4wvdnsy7w7xyxlkkwju/targets/x86_64-linux/lib' 
>> -L'/usr/lib64' -Wl,-rpath,'/usr/lib64'
>>
>> LDFLAGS_C   =
>>
>> LIBS        = -lspla -lsymspg -l:libplumed.a -ldl -lstdc++ -lz -ldl -lgsl 
>> -lxsmmf -lxsmm -ldl -lpthread -llibgrpp -lxcf03 -lxc -lint2   -lmpi_cxx 
>> -lmpi  
>> -L/gcc-8.5.0/intel-oneapi-mkl-2023.2.0-etwucm5d3s2qu7eiuaaxastbiukj2ori/mkl/2023.2.0/lib/intel64 
>> -Wl,-rpath,/gcc-8.5.0/intel-oneapi-mkl-2023.2.0-etwucm5d3s2qu7eiuaaxastbiukj2ori/mkl/2023.2.0/lib/intel64 
>> -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential 
>> -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lm -ldl 
>> -lstdc++ -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
>>
>> #
>>
>> GPUVER        = A100
>>
>> OFFLOAD_CC    = nvcc
>>
>> OFFLOAD_FLAGS = -g -arch sm_80 -O3 -allow-unsupported-compiler 
>> -Xcompiler='-fopenmp -Wall -Wextra -Werror' --std=c++11 $(DFLAGS)
>>
>> OFFLOAD_TARGET = cuda
>>
>> #
>>
>> FYPPFLAGS   = -n --line-marker-format=gfortran5
>> On Friday, June 7, 2024 at 1:51:34 AM UTC-6 Johann Pototschnig wrote:
>>
>>> Can you provide the local_cuda.psmp  file which you find in the arch 
>>> folder?
>>>
>>> On Thursday, June 6, 2024 at 9:10:38 PM UTC+2 Hemanth Haridas wrote:
>>>
>>>> I am trying to run CP2K on a linux cluster with GPU support. I have 
>>>> successfully complied the code with CUDA support. But the utilization of 
>>>> GPU is zero, even though the program is running , meaning that the code is 
>>>> running on cpu cores.
>>>>
>>>> This is the script that I am using to run cp2k 
>>>>
>>>> #!/bin/bash
>>>>
>>>> #SBATCH --job-name=LiCl                 ### Job Name
>>>>
>>>> #SBATCH --output=cp2k.out               ### File in which to store job 
>>>> output
>>>>
>>>> #SBATCH --error=cp2k.err                ### File in which to store job 
>>>> error messages
>>>>
>>>> #SBATCH --time=3-00:00:00               ### Wall clock time limit in 
>>>> Days-HH:MM:SS              
>>>>
>>>> #SBATCH --ntasks=64
>>>>
>>>> #SBATCH --gres=gpu:1
>>>>
>>>> #SBATCH --cpus-per-task=1
>>>>
>>>>
>>>> module load gcc cuda/11.8.0 openmpi/4.1.6-gpu intel-oneapi-mkl/2022.0.2
>>>>
>>>>
>>>> source /cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/setup
>>>>
>>>>
>>>> export* OMP_NUM_THREADS=*$SLURM_NTASKS
>>>>
>>>>
>>>> /cp2k_plumed_gpu/cp2k-2024.1/exe/local_cuda/cp2k.psmp -i colvars.inp -o 
>>>> colvars.out
>>>>
>>>>
>>>> Are there any additional flags that I need to use to run the code on 
>>>> GPUs?
>>>>
>>>

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