[CP2K-user] [CP2K:20282] Re: Running cp2k on GPU

['Hemanth Haridas' via cp2k]

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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