[QE-users] [QE-GPU] - Error 'making' pw

[Pietro Davide Delugas]

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

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From: Anson Thomas<mailto:thomasanson53 at gmail.com>
Sent: Thursday, September 23, 2021 5:09 AM
To: users at lists.quantum-espresso.org<mailto:users at 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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