<div>I'm trying to install cp2k on amazon EC2 p3x2large. <br></div><div><br></div><div>I installed the packages needed, like gfortran, gcc, cuda, nvcc, and ran:</div><div><br></div><div>sudo bash install_requirements_ubuntu.sh <br></div><div></div><div><br></div><div>which ran without problems, then I ran:<br></div><div><br></div><div></div><div></div><div></div><div>sudo bash install_cp2k_toolchain.sh --enable-cuda --gpu-ver=V100<br></div><div><br></div><div>which also ran, and now I'm trying to run:</div><div><br></div><div>make -j 8 ARCH=local VERSION="ssmp"</div><div><br></div><div>before I ran this command I copied the archtypes to the correct folder and I edited local.ssmp by adding the following:</div><div><br></div><div>NVCC    = /usr/local/cuda-11.3/bin/nvcc<br>DFLAGS += -D__ACC -D__DBCSR_ACC -D__PW_CUDA<br>LIBS   += -lcudart -lcublas -lcufft -lnvrtc</div><div><br></div><div>such that my file looks like this:</div><div><br></div><div>ubuntu@ip-172-31-44-66:~/cp2k/cp2k-8.1/arch$ cat local.ssmp <br>CC          = gcc<br>CXX         = g++<br>AR          = ar -r<br>FC          = gfortran<br>LD          = gfortran<br>NVCC        = /usr/local/cuda-11.3/bin/nvcc<br>#<br>DFLAGS      =  -D__LIBXSMM  -D__FFTW3  -D__LIBINT -D__LIBXC -D__SPGLIB -D__LIBVORI -D__ACC -D__DBCSR_ACC -D__PW_CUDA  <br>#<br>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=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only <br>#<br>FCDEBFLAGS  = -fbacktrace -ffree-form -fimplicit-none -std=f2008 <br>CFLAGS      = -march=native -mtune=native -fno-omit-frame-pointer -g  -O3 -funroll-loops $(PROFOPT) -fopenmp  -I'/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/openblas-0.3.10/include' -I'/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/fftw-3.3.8/include' -I'/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/libxc-4.3.4/include' -I'/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/libxsmm-1.16.1/include' -I/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/spglib-1.16.0/include -std=c99 -Wall -Wextra -Werror $(DFLAGS) -I'/usr/include'<br>FCFLAGS     = -march=native -mtune=native -fno-omit-frame-pointer -g  -O3 -funroll-loops $(PROFOPT) -fopenmp  -I'/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/openblas-0.3.10/include' -I'/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/fftw-3.3.8/include' -I'/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/libxc-4.3.4/include' -I'/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/libxsmm-1.16.1/include' -I/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/spglib-1.16.0/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS)<br>#<br>LDFLAGS     = $(FCFLAGS) -Wl,--enable-new-dtags  -L'/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/openblas-0.3.10/lib' -Wl,-rpath='/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/openblas-0.3.10/lib' -L'/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/fftw-3.3.8/lib' -L'/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/libxc-4.3.4/lib' -L'/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/libxsmm-1.16.1/lib' -Wl,-rpath='/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/libxsmm-1.16.1/lib' -L'/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/spglib-1.16.0/lib' -Wl,-rpath='/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/spglib-1.16.0/lib' -L'/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/libvori-201229/lib' -Wl,-rpath='/home/ubuntu/cp2k/cp2k-8.1/tools/toolchain/install/libvori-201229/lib' <br>LIBS        = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2  -lfftw3 -lfftw3_omp   -lopenblas -lvori -lstdc++ -lstdc++ -lcudart -lcublas -lcufft -lnvrtc <br>#<br>FYPPFLAGS   = -n --line-marker-format=gfortran5<br><br></div><div>Afterwards I ran:</div><div><br></div><div>make -j 8 ARCH=local VERSION="ssmp"</div><div><br></div><div>Which gave the following kind of cuda error (full log file attached):<br></div><div><br></div><div>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(libsmm_acc.o): in function `jit_transpose_handle(CUfunc_st*&, int, int)':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:386: undefined reference to `cuModuleLoadDataEx'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:388: undefined reference to `cuModuleGetFunction'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:392: undefined reference to `cuFuncSetSharedMemConfig'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:386: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:388: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:392: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(libsmm_acc.o): in function `launch_kernel_from_handle(CUfunc_st* const&, int, int, CUstream_st*, void**)':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:47: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:47: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(libsmm_acc.o):/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:47: more undefined references to `cuGetErrorName' follow<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(libsmm_acc.o): in function `jit_kernel(CUfunc_st*&, libsmm_acc_algo, int, int, int, int, int, int, int, int, int, int)':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:174: undefined reference to `cuModuleLoadDataEx'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:176: undefined reference to `cuModuleGetFunction'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:180: undefined reference to `cuFuncSetSharedMemConfig'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:180: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:176: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:174: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(libsmm_acc_benchmark.o): in function `libsmm_acc_benchmark_init(libsmm_acc_benchmark_t**, benchmark_mode, int, int, int)':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:68: undefined reference to `cuEventCreate'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:69: undefined reference to `cuEventCreate'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:69: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(libsmm_acc_benchmark.o): in function `libsmm_acc_benchmark_finalize(libsmm_acc_benchmark_t*)':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:77: undefined reference to `cuEventDestroy_v2'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:78: undefined reference to `cuEventDestroy_v2'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:78: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(libsmm_acc_benchmark.o): in function `libsmm_acc_benchmark_transpose_(int, int*, int*, double*, double*, double*, int, int, int, CUevent_st*, CUevent_st*, char**, int (**)(int const*, int, int, double*, int, int, CUstream_st*))':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:385: undefined reference to `cuStreamCreate'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:413: undefined reference to `cuEventRecord'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:418: undefined reference to `cuEventRecord'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:419: undefined reference to `cuEventSynchronize'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:420: undefined reference to `cuEventElapsedTime'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:385: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:418: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:419: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:420: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(libsmm_acc_benchmark.o): in function `libsmm_acc_benchmark(libsmm_acc_benchmark_t*, int, int, int, int, int (**)(int const*, int, CUstream_st*, int, int, int, double const*, double const*, double*), char**)':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:286: undefined reference to `cuStreamCreate'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:323: undefined reference to `cuEventRecord'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:328: undefined reference to `cuEventRecord'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:329: undefined reference to `cuEventSynchronize'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:330: undefined reference to `cuEventElapsedTime'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:330: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:329: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:328: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:323: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:286: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/libcp2kpw.a(pw_cuda.o): in function `__pw_cuda_MOD_pw_cuda_sf':<br>/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:1067: undefined reference to `pw_cuda_sf_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/libcp2kpw.a(pw_cuda.o): in function `__pw_cuda_MOD_pw_cuda_fg':<br>/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:1015: undefined reference to `pw_cuda_fg_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/libcp2kpw.a(pw_cuda.o): in function `__pw_cuda_MOD_pw_cuda_c1dr3d_3d_ps':<br>/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:921: undefined reference to `pw_cuda_fc_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:840: undefined reference to `pw_cuda_ffc_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:966: undefined reference to `pw_cuda_f_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/libcp2kpw.a(pw_cuda.o): in function `__pw_cuda_MOD_pw_cuda_r3dc1d_3d_ps':<br>/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:881: undefined reference to `pw_cuda_cf_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:799: undefined reference to `pw_cuda_cff_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:966: undefined reference to `pw_cuda_f_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/libcp2kpw.a(pw_cuda.o): in function `__pw_cuda_MOD_pw_cuda_c1dr3d_3d':<br>/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:376: undefined reference to `pw_cuda_sfffc_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/libcp2kpw.a(pw_cuda.o): in function `__pw_cuda_MOD_pw_cuda_r3dc1d_3d':<br>/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:324: undefined reference to `pw_cuda_cfffg_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/libcp2kpw.a(pw_cuda.o): in function `__pw_cuda_MOD_pw_cuda_init':<br>/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:265: undefined reference to `pw_cuda_init'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/libcp2kpw.a(pw_cuda.o): in function `__pw_cuda_MOD_pw_cuda_finalize':<br>/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:277: undefined reference to `pw_cuda_finalize'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(acc_init.o): in function `acc_init':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:29: undefined reference to `cuInit'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:32: undefined reference to `cuDeviceGet'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:34: undefined reference to `cuDevicePrimaryCtxRetain'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:29: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:34: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:32: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(acc_init.o): in function `acc_finalize':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:46: undefined reference to `cuDeviceGet'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:47: undefined reference to `cuDevicePrimaryCtxRelease_v2'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:47: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:46: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(acc_cuda.o): in function `cuLaunchJITKernel(CUfunc_st*, unsigned int, unsigned int, unsigned int, unsigned int, unsigned int, unsigned int, unsigned int, CUstream_st*, void**, void**)':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_cuda.cpp:21: undefined reference to `cuLaunchKernel'<br>collect2: error: ld returned 1 exit status<br>make[3]: *** [/home/ubuntu/cp2k/cp2k-8.1/obj/local/ssmp/all.dep:157: /home/ubuntu/cp2k/cp2k-8.1/exe/local/libcp2k_unittest.ssmp] Error 1<br>make[3]: *** Waiting for unfinished jobs....<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(libsmm_acc.o): in function `jit_transpose_handle(CUfunc_st*&, int, int)':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:386: undefined reference to `cuModuleLoadDataEx'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:388: undefined reference to `cuModuleGetFunction'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:392: undefined reference to `cuFuncSetSharedMemConfig'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:386: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:388: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:392: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(libsmm_acc.o): in function `launch_kernel_from_handle(CUfunc_st* const&, int, int, CUstream_st*, void**)':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:47: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:47: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(libsmm_acc.o):/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:47: more undefined references to `cuGetErrorName' follow<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(libsmm_acc.o): in function `jit_kernel(CUfunc_st*&, libsmm_acc_algo, int, int, int, int, int, int, int, int, int, int)':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:174: undefined reference to `cuModuleLoadDataEx'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:176: undefined reference to `cuModuleGetFunction'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:180: undefined reference to `cuFuncSetSharedMemConfig'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:180: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:176: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:174: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(libsmm_acc_benchmark.o): in function `libsmm_acc_benchmark_init(libsmm_acc_benchmark_t**, benchmark_mode, int, int, int)':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:68: undefined reference to `cuEventCreate'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:69: undefined reference to `cuEventCreate'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:69: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(libsmm_acc_benchmark.o): in function `libsmm_acc_benchmark_finalize(libsmm_acc_benchmark_t*)':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:77: undefined reference to `cuEventDestroy_v2'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:78: undefined reference to `cuEventDestroy_v2'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:78: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(libsmm_acc_benchmark.o): in function `libsmm_acc_benchmark_transpose_(int, int*, int*, double*, double*, double*, int, int, int, CUevent_st*, CUevent_st*, char**, int (**)(int const*, int, int, double*, int, int, CUstream_st*))':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:385: undefined reference to `cuStreamCreate'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:413: undefined reference to `cuEventRecord'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:418: undefined reference to `cuEventRecord'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:419: undefined reference to `cuEventSynchronize'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:420: undefined reference to `cuEventElapsedTime'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:385: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:418: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:419: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:420: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(libsmm_acc_benchmark.o): in function `libsmm_acc_benchmark(libsmm_acc_benchmark_t*, int, int, int, int, int (**)(int const*, int, CUstream_st*, int, int, int, double const*, double const*, double*), char**)':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:286: undefined reference to `cuStreamCreate'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:323: undefined reference to `cuEventRecord'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:328: undefined reference to `cuEventRecord'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:329: undefined reference to `cuEventSynchronize'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:330: undefined reference to `cuEventElapsedTime'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:330: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:329: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:328: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:323: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:286: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/libcp2kpw.a(pw_cuda.o): in function `__pw_cuda_MOD_pw_cuda_sf':<br>/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:1067: undefined reference to `pw_cuda_sf_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/libcp2kpw.a(pw_cuda.o): in function `__pw_cuda_MOD_pw_cuda_fg':<br>/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:1015: undefined reference to `pw_cuda_fg_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/libcp2kpw.a(pw_cuda.o): in function `__pw_cuda_MOD_pw_cuda_c1dr3d_3d_ps':<br>/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:921: undefined reference to `pw_cuda_fc_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:840: undefined reference to `pw_cuda_ffc_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:966: undefined reference to `pw_cuda_f_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/libcp2kpw.a(pw_cuda.o): in function `__pw_cuda_MOD_pw_cuda_r3dc1d_3d_ps':<br>/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:881: undefined reference to `pw_cuda_cf_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:799: undefined reference to `pw_cuda_cff_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:966: undefined reference to `pw_cuda_f_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/libcp2kpw.a(pw_cuda.o): in function `__pw_cuda_MOD_pw_cuda_c1dr3d_3d':<br>/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:376: undefined reference to `pw_cuda_sfffc_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/libcp2kpw.a(pw_cuda.o): in function `__pw_cuda_MOD_pw_cuda_r3dc1d_3d':<br>/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:324: undefined reference to `pw_cuda_cfffg_z_'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/libcp2kpw.a(pw_cuda.o): in function `__pw_cuda_MOD_pw_cuda_init':<br>/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:265: undefined reference to `pw_cuda_init'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/libcp2kpw.a(pw_cuda.o): in function `__pw_cuda_MOD_pw_cuda_finalize':<br>/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:277: undefined reference to `pw_cuda_finalize'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(acc_init.o): in function `acc_init':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:29: undefined reference to `cuInit'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:32: undefined reference to `cuDeviceGet'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:34: undefined reference to `cuDevicePrimaryCtxRetain'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:29: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:34: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:32: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(acc_init.o): in function `acc_finalize':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:46: undefined reference to `cuDeviceGet'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:47: undefined reference to `cuDevicePrimaryCtxRelease_v2'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:47: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:46: undefined reference to `cuGetErrorName'<br>/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(acc_cuda.o): in function `cuLaunchJITKernel(CUfunc_st*, unsigned int, unsigned int, unsigned int, unsigned int, unsigned int, unsigned int, unsigned int, CUstream_st*, void**, void**)':<br>/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_cuda.cpp:21: undefined reference to `cuLaunchKernel'<br>collect2: error: ld returned 1 exit status<br>make[3]: *** [/home/ubuntu/cp2k/cp2k-8.1/obj/local/ssmp/all.dep:141: /home/ubuntu/cp2k/cp2k-8.1/exe/local/cp2k.ssmp] Error 1<br>make[2]: *** [/home/ubuntu/cp2k/cp2k-8.1/Makefile:144: all] Error 2<br>make[1]: *** [/home/ubuntu/cp2k/cp2k-8.1/Makefile:126: ssmp] Error 2<br></div><div><br></div><div>Any idea how I can fix this?</div><div><br></div><div>Kind Regards</div><div>Tue<br></div><br>