I tried running cp2k as described in the previous email, but the code still does not run on the gpu, and the GPU usage is still zero.<div><br /></div><div>Sincererly,</div><div>Hemanth</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, June 7, 2024 at 11:02:42 AM UTC-6 Johann Pototschnig wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>For cuda it is rather:</div><div><a href="https://github.com/tom-papatheodore/hello_jobstep" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/tom-papatheodore/hello_jobstep&source=gmail&ust=1717866498969000&usg=AOvVaw1yc0Fxs9ZTMHtCpBx61kEU">https://github.com/tom-papatheodore/hello_jobstep</a></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, June 7, 2024 at 6:52:33 PM UTC+2 Johann Pototschnig wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>It links to cuda, there should be no problem, but you are missing the mpirun / srun:</div><div><br></div><div>mpirun -n 1 -x OMP_NUM_THREADS=$... <span style="font-variant-ligatures:no-common-ligatures">/cp2k_plumed_gpu/cp2k-2024.</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">1</span><span style="font-variant-ligatures:no-common-ligatures">/exe/local_cuda/cp2k.psmp </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(254,215,216)">-i</span><span style="font-variant-ligatures:no-common-ligatures"> colvars.inp </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(254,215,216)">-o</span><span style="font-variant-ligatures:no-common-ligatures"> colvars.out</span></div><div><span style="font-variant-ligatures:no-common-ligatures"><br></span></div><div><span style="font-variant-ligatures:no-common-ligatures"><br></span></div><div>depending on your system there might be additional options for mpirun/srun necessary. <br></div><div><br></div><div>The following program can help to figure out bindings:<br></div><div><a href="https://code.ornl.gov/olcf/hello_jobstep" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://code.ornl.gov/olcf/hello_jobstep&source=gmail&ust=1717866498969000&usg=AOvVaw0Fa3jqhQLoaUEiKvmpAAGH">https://code.ornl.gov/olcf/hello_jobstep</a></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, June 7, 2024 at 5:18:47 PM UTC+2 Hemanth Haridas wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">CC = /gcc-8.5.0/openmpi-4.1.6-chhfokbbf3fbb2t4uo7ns4ukaripskzj/bin/mpicc</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">CXX = /gcc-8.5.0/openmpi-4.1.6-chhfokbbf3fbb2t4uo7ns4ukaripskzj/bin/mpic++</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">AR = ar -r</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">FC = /gcc-8.5.0/openmpi-4.1.6-chhfokbbf3fbb2t4uo7ns4ukaripskzj/bin/mpifort</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">LD = /gcc-8.5.0/openmpi-4.1.6-chhfokbbf3fbb2t4uo7ns4ukaripskzj/bin/mpifort</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">#</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">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</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">#</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">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</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">#</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">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</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">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)</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">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</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">#</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">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/<a href="http://chpc.utah.edu/sys/spack/v019/linux-rocky8-x86_64/gcc-8.5.0/zlib-1.2.13-dcpzngybj4fisn6ojapnels3yfwcxqgk/lib" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://chpc.utah.edu/sys/spack/v019/linux-rocky8-x86_64/gcc-8.5.0/zlib-1.2.13-dcpzngybj4fisn6ojapnels3yfwcxqgk/lib&source=gmail&ust=1717866498969000&usg=AOvVaw3QyHJ5r6IVRCNm3zOaimRh">chpc.utah.edu/sys/spack/v019/linux-rocky8-x86_64/gcc-8.5.0/zlib-1.2.13-dcpzngybj4fisn6ojapnels3yfwcxqgk/lib</a> -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'</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">LDFLAGS_C =</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">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</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">#</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">GPUVER = A100</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">OFFLOAD_CC = nvcc</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">OFFLOAD_FLAGS = -g -arch sm_80 -O3 -allow-unsupported-compiler -Xcompiler='-fopenmp -Wall -Wextra -Werror' --std=c++11 $(DFLAGS)</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">OFFLOAD_TARGET = cuda</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">#</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">FYPPFLAGS = -n --line-marker-format=gfortran5</span></p><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, June 7, 2024 at 1:51:34 AM UTC-6 Johann Pototschnig wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Can you provide the local_cuda.psmp file which you find in the arch folder?<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, June 6, 2024 at 9:10:38 PM UTC+2 Hemanth Haridas wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><font face="Sans Serif" size="3">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.</font><div><font face="Sans Serif" size="3"><br></font></div><div><font face="Sans Serif" size="3">This is the script that I am using to run cp2k </font></div><div><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures">#!/bin/bash</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures">#SBATCH --job-name=LiCl ### Job Name</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures">#SBATCH --output=cp2k.out ### File in which to store job output</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures">#SBATCH --error=cp2k.err ### File in which to store job error messages</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures">#SBATCH --time=3-00:00:00 ### Wall clock time limit in Days-HH:MM:SS </span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures">#SBATCH --ntasks=64</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures">#SBATCH --gres=gpu:1</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures">#SBATCH --cpus-per-task=1</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0);min-height:13px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">module load gcc cuda/</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">11</span><span style="font-variant-ligatures:no-common-ligatures">.</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">8</span><span style="font-variant-ligatures:no-common-ligatures">.</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">0</span><span style="font-variant-ligatures:no-common-ligatures"> openmpi/</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">4</span><span style="font-variant-ligatures:no-common-ligatures">.</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">1</span><span style="font-variant-ligatures:no-common-ligatures">.6-gpu intel-oneapi-mkl/</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">2022</span><span style="font-variant-ligatures:no-common-ligatures">.</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">0</span><span style="font-variant-ligatures:no-common-ligatures">.</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">2</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0);min-height:13px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(235,239,24)">source</span><span style="font-variant-ligatures:no-common-ligatures"> /cp2k_plumed_gpu/cp2k-2024.</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">1</span><span style="font-variant-ligatures:no-common-ligatures">/tools/toolchain/install/setup</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0);min-height:13px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(235,239,24)">export</span><span style="font-variant-ligatures:no-common-ligatures"><b> OMP_NUM_THREADS=</b></span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(99,226,255)">$SLURM_NTASKS</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0);min-height:13px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/cp2k_plumed_gpu/cp2k-2024.</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">1</span><span style="font-variant-ligatures:no-common-ligatures">/exe/local_cuda/cp2k.psmp </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(254,215,216)">-i</span><span style="font-variant-ligatures:no-common-ligatures"> colvars.inp </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(254,215,216)">-o</span><span style="font-variant-ligatures:no-common-ligatures"> colvars.out</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p></div><div><font face="Sans Serif" size="3">Are there any additional flags that I need to use to run the code on GPUs?</font></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/76dd546c-5701-4ffa-8945-ca3334c0c9e4n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/76dd546c-5701-4ffa-8945-ca3334c0c9e4n%40googlegroups.com</a>.<br />