Hi You need to edit the make.inc file and recompile. It the line with CUDA_LIBS=-cudalib=cufft,cublas,cusolver … etc
You need to add curan Like this CUDA_LIBS=-cudalib=cufft,cublas,cusolver,curand Kind regards Pietro Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows From: Anson Thomas<mailto:thomasanso...@gmail.com> Sent: Thursday, September 23, 2021 5:09 AM To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> Subject: [QE-users] [QE-GPU] - Error 'making' pw I am trying to install the latest version of quantum espresso (6.8) with GPU- support on an Ubuntu 18.04.5 LTS (GNU/Linux 4.15.0-135-generic x86_64) System Configuration: Processor: Intel Xeon Gold 5120 CPU ],[ 2.20 GHz (2 Processor) RAM: 96 GB HDD: 6 TB Graphics Card: NVIDIA Quadro P5000 (16 GB) Following the steps given at https://gitlab.com/QEF/q-e-gpu/-/wikis/home, I installed all required packages (CUDA Toolkit v8+, PGI Compilers v17.10+, OpenMP package v3+), and tried configuring using ./configure --with-cuda="/opt/nvidia/hpc_sdk/Linux_x86_64/21.7/cuda/11.4/" --with-cuda-runtime=11.4 --with-cuda-cc=6.1 --enable-openmp --with- scalapack=no It successfully configures, but on doing 'make all', It works fine until it starts compiling pw.x. This is the error that I am getting make[1]: Entering directory '/home/anson/qe/qe-6.8/PW' ( cd src ; make all || exit 1 ) make[2]: Entering directory '/home/anson/qe/qe-6.8/PW/src' if test -n "" ; then \ ( cd ../.. ; make || exit 1 ) ; fi mpif90 -mp -cuda -gpu=cc6.1,cuda11.4 -o pw.x \ pwscf.o libpw.a ../../Modules/libqemod.a ../../KS_Solvers/libks_solvers.a ../../upflib/libupf.a ../../XClib/xc_lib.a ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a ../../UtilXlib/libutil.a ../../dft-d3/libdftd3qe.a /home/anson/qe/qe-6.8//clib/clib.a /home/anson/qe/qe-6.8//MBD/libmbd.a -cudalib=cufft,cublas,cusolver /home/anson/qe/qe-6.8//external/devxlib/src/libdevXlib.a /home/anson/qe/qe-6.8//EIGENSOLVER_GPU/lib_eigsolve/lib_eigsolve.a -L/home/anson/qe/qe-6.8//external/devxlib/src -ldevXlib -L/usr/local/lib -llapack -lblas -L/home/anson/qe/qe-6.8//FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys -lblas ../../Modules/libqemod.a(random_numbers_gpu.o): In function `random_numbers_gpum_randy_vect_gpu_': /home/anson/qe/qe-6.8/Modules/random_numbers_gpu.f90:67: undefined reference to `curandDestroyGenerator' /home/anson/qe/qe-6.8/Modules/random_numbers_gpu.f90:68: undefined reference to `curandCreateGenerator' /home/anson/qe/qe-6.8/Modules/random_numbers_gpu.f90:69: undefined reference to `curandSetPseudoRandomGeneratorSeed' /home/anson/qe/qe-6.8/Modules/random_numbers_gpu.f90:73: undefined reference to `curandGenerateUniformDouble' pgacclnk: child process exit status 1: /usr/bin/ld Makefile:315: recipe for target 'pw.x' failed make[2]: *** [pw.x] Error 2 make[2]: Leaving directory '/home/anson/qe/qe-6.8/PW/src' Makefile:9: recipe for target 'pw' failed make[1]: *** [pw] Error 1 make[1]: Leaving directory '/home/anson/qe/qe-6.8/PW' Makefile:70: recipe for target 'pw' failed make: *** [pw] Error 1 Any suggestions to solve this would be greatly appreciated. Thank you. -- Sent by ANSON THOMAS IIT Roorkee, India
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