[CP2K-user] make arch, with CUDA fails

Tue Boesen aly... at gmail.com
Sat May 22 21:48:28 UTC 2021
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I'm trying to install cp2k on amazon EC2 p3x2large. 

I installed the packages needed, like gfortran, gcc, cuda, nvcc, and ran:

sudo bash install_requirements_ubuntu.sh 

which ran without problems, then I ran:

sudo bash install_cp2k_toolchain.sh --enable-cuda --gpu-ver=V100

which also ran, and now I'm trying to run:

make -j 8 ARCH=local VERSION="ssmp"

before I ran this command I copied the archtypes to the correct folder and 
I edited local.ssmp by adding the following:

NVCC    = /usr/local/cuda-11.3/bin/nvcc
DFLAGS += -D__ACC -D__DBCSR_ACC -D__PW_CUDA
LIBS   += -lcudart -lcublas -lcufft -lnvrtc

such that my file looks like this:

ubuntu at ip-172-31-44-66:~/cp2k/cp2k-8.1/arch$ cat local.ssmp 
CC          = gcc
CXX         = g++
AR          = ar -r
FC          = gfortran
LD          = gfortran
NVCC        = /usr/local/cuda-11.3/bin/nvcc
#
DFLAGS      =  -D__LIBXSMM  -D__FFTW3  -D__LIBINT -D__LIBXC -D__SPGLIB 
-D__LIBVORI -D__ACC -D__DBCSR_ACC -D__PW_CUDA  
#
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 
#
FCDEBFLAGS  = -fbacktrace -ffree-form -fimplicit-none -std=f2008 
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'
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)
#
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' 

LIBS        = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2  
-lfftw3 -lfftw3_omp   -lopenblas -lvori -lstdc++ -lstdc++ -lcudart -lcublas 
-lcufft -lnvrtc 
#
FYPPFLAGS   = -n --line-marker-format=gfortran5

Afterwards I ran:

make -j 8 ARCH=local VERSION="ssmp"

Which gave the following kind of cuda error (full log file attached):

/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)':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:386: 
undefined reference to `cuModuleLoadDataEx'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:388: 
undefined reference to `cuModuleGetFunction'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:392: 
undefined reference to `cuFuncSetSharedMemConfig'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:386: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:388: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:392: 
undefined reference to `cuGetErrorName'
/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**)':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:47: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:47: 
undefined reference to `cuGetErrorName'
/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
/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)':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:174: 
undefined reference to `cuModuleLoadDataEx'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:176: 
undefined reference to `cuModuleGetFunction'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:180: 
undefined reference to `cuFuncSetSharedMemConfig'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:180: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:176: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:174: 
undefined reference to `cuGetErrorName'
/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)':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:68: 
undefined reference to `cuEventCreate'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:69: 
undefined reference to `cuEventCreate'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:69: 
undefined reference to `cuGetErrorName'
/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*)':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:77: 
undefined reference to `cuEventDestroy_v2'
/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'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:78: 
undefined reference to `cuGetErrorName'
/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*))':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:385: 
undefined reference to `cuStreamCreate'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:413: 
undefined reference to `cuEventRecord'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:418: 
undefined reference to `cuEventRecord'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:419: 
undefined reference to `cuEventSynchronize'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:420: 
undefined reference to `cuEventElapsedTime'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:385: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:418: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:419: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:420: 
undefined reference to `cuGetErrorName'
/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**)':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:286: 
undefined reference to `cuStreamCreate'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:323: 
undefined reference to `cuEventRecord'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:328: 
undefined reference to `cuEventRecord'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:329: 
undefined reference to `cuEventSynchronize'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:330: 
undefined reference to `cuEventElapsedTime'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:330: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:329: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:328: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:323: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:286: 
undefined reference to `cuGetErrorName'
/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':
/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:1067: undefined reference to 
`pw_cuda_sf_z_'
/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':
/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:1015: undefined reference to 
`pw_cuda_fg_z_'
/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':
/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:921: undefined reference to 
`pw_cuda_fc_z_'
/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:840: undefined 
reference to `pw_cuda_ffc_z_'
/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:966: undefined 
reference to `pw_cuda_f_z_'
/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':
/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:881: undefined reference to 
`pw_cuda_cf_z_'
/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:799: undefined 
reference to `pw_cuda_cff_z_'
/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:966: undefined 
reference to `pw_cuda_f_z_'
/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':
/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:376: undefined reference to 
`pw_cuda_sfffc_z_'
/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':
/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:324: undefined reference to 
`pw_cuda_cfffg_z_'
/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':
/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:265: undefined reference to 
`pw_cuda_init'
/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':
/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:277: undefined reference to 
`pw_cuda_finalize'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(acc_init.o): 
in function `acc_init':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:29: 
undefined reference to `cuInit'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:32: 
undefined reference to `cuDeviceGet'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:34: 
undefined reference to `cuDevicePrimaryCtxRetain'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:29: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:34: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:32: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(acc_init.o): 
in function `acc_finalize':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:46: 
undefined reference to `cuDeviceGet'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:47: 
undefined reference to `cuDevicePrimaryCtxRelease_v2'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:47: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:46: 
undefined reference to `cuGetErrorName'
/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**)':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_cuda.cpp:21: 
undefined reference to `cuLaunchKernel'
collect2: error: ld returned 1 exit status
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
make[3]: *** Waiting for unfinished jobs....
/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)':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:386: 
undefined reference to `cuModuleLoadDataEx'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:388: 
undefined reference to `cuModuleGetFunction'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:392: 
undefined reference to `cuFuncSetSharedMemConfig'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:386: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:388: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:392: 
undefined reference to `cuGetErrorName'
/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**)':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:47: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:47: 
undefined reference to `cuGetErrorName'
/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
/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)':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:174: 
undefined reference to `cuModuleLoadDataEx'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:176: 
undefined reference to `cuModuleGetFunction'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:180: 
undefined reference to `cuFuncSetSharedMemConfig'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:180: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:176: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp:174: 
undefined reference to `cuGetErrorName'
/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)':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:68: 
undefined reference to `cuEventCreate'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:69: 
undefined reference to `cuEventCreate'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:69: 
undefined reference to `cuGetErrorName'
/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*)':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:77: 
undefined reference to `cuEventDestroy_v2'
/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'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:78: 
undefined reference to `cuGetErrorName'
/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*))':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:385: 
undefined reference to `cuStreamCreate'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:413: 
undefined reference to `cuEventRecord'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:418: 
undefined reference to `cuEventRecord'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:419: 
undefined reference to `cuEventSynchronize'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:420: 
undefined reference to `cuEventElapsedTime'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:385: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:418: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:419: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:420: 
undefined reference to `cuGetErrorName'
/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**)':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:286: 
undefined reference to `cuStreamCreate'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:323: 
undefined reference to `cuEventRecord'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:328: 
undefined reference to `cuEventRecord'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:329: 
undefined reference to `cuEventSynchronize'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:330: 
undefined reference to `cuEventElapsedTime'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:330: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:329: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:328: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:323: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp:286: 
undefined reference to `cuGetErrorName'
/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':
/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:1067: undefined reference to 
`pw_cuda_sf_z_'
/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':
/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:1015: undefined reference to 
`pw_cuda_fg_z_'
/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':
/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:921: undefined reference to 
`pw_cuda_fc_z_'
/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:840: undefined 
reference to `pw_cuda_ffc_z_'
/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:966: undefined 
reference to `pw_cuda_f_z_'
/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':
/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:881: undefined reference to 
`pw_cuda_cf_z_'
/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:799: undefined 
reference to `pw_cuda_cff_z_'
/usr/bin/ld: /home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:966: undefined 
reference to `pw_cuda_f_z_'
/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':
/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:376: undefined reference to 
`pw_cuda_sfffc_z_'
/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':
/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:324: undefined reference to 
`pw_cuda_cfffg_z_'
/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':
/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:265: undefined reference to 
`pw_cuda_init'
/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':
/home/ubuntu/cp2k/cp2k-8.1/src/pw/pw_cuda.F:277: undefined reference to 
`pw_cuda_finalize'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(acc_init.o): 
in function `acc_init':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:29: 
undefined reference to `cuInit'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:32: 
undefined reference to `cuDeviceGet'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:34: 
undefined reference to `cuDevicePrimaryCtxRetain'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:29: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:34: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:32: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/lib/local/ssmp/exts/dbcsr/libdbcsr.a(acc_init.o): 
in function `acc_finalize':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:46: 
undefined reference to `cuDeviceGet'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:47: 
undefined reference to `cuDevicePrimaryCtxRelease_v2'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:47: 
undefined reference to `cuGetErrorName'
/usr/bin/ld: 
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_init.cpp:46: 
undefined reference to `cuGetErrorName'
/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**)':
/home/ubuntu/cp2k/cp2k-8.1/exts/dbcsr/src/acc/cuda/acc_cuda.cpp:21: 
undefined reference to `cuLaunchKernel'
collect2: error: ld returned 1 exit status
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
make[2]: *** [/home/ubuntu/cp2k/cp2k-8.1/Makefile:144: all] Error 2
make[1]: *** [/home/ubuntu/cp2k/cp2k-8.1/Makefile:126: ssmp] Error 2

Any idea how I can fix this?

Kind Regards
Tue

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