VASP.6.4.2 installation in GPU
Posted: Thu Apr 11, 2024 5:46 pm
Hi - I am facing issues installing VASP.6.4.2 in GPU. Following are my loaded modules -
/usr/local/apps/cuda/hpc_sdk-12.2/modulefiles/nvhpc/23.9
gcc/10.2.0
PrgEnv-intel/2022.1.0
I am using makefile.include.nvhpc_acc and changed the mpif90 to mpiifort
FC = mpiifort -gpu=cc60,cc70,cc80,cuda12.0
FCL = mpiifort -gpu=cc60,cc70,cc80,cuda12.0 -c++libs
BUT seeing following error :
ifort: command line warning #10006: ignoring unknown option '-gpu=cc60,cc70,cc80,cuda12.0'
Warning: the -fast option forces static linkage method for the Intel(R) MPI Library.
ifort: command line warning #10006: ignoring unknown option '-gpu=cc60,cc70,cc80,cuda12.0'
ifort: command line warning #10006: ignoring unknown option '-Mfree'
ifort: command line warning #10006: ignoring unknown option '-Mbackslash'
ifort: command line warning #10006: ignoring unknown option '-Mlarge_arrays'
ifort: command line warning #10159: invalid argument for option '-tp'
Warning: the -fast option forces static linkage method for the Intel(R) MPI Library.
ifort: command line warning #10006: ignoring unknown option '-gpu=cc60,cc70,cc80,cuda12.0'
ifort: command line warning #10006: ignoring unknown option '-Mfree'
ifort: command line warning #10006: ignoring unknown option '-Mbackslash'
ifort: command line warning #10006: ignoring unknown option '-Mlarge_arrays'
ifort: command line warning #10159: invalid argument for option '-tp'
nccl2for.F(34): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [CUDAFOR]
use cudaFor
----^
How to resolve that issue?
/usr/local/apps/cuda/hpc_sdk-12.2/modulefiles/nvhpc/23.9
gcc/10.2.0
PrgEnv-intel/2022.1.0
I am using makefile.include.nvhpc_acc and changed the mpif90 to mpiifort
FC = mpiifort -gpu=cc60,cc70,cc80,cuda12.0
FCL = mpiifort -gpu=cc60,cc70,cc80,cuda12.0 -c++libs
BUT seeing following error :
ifort: command line warning #10006: ignoring unknown option '-gpu=cc60,cc70,cc80,cuda12.0'
Warning: the -fast option forces static linkage method for the Intel(R) MPI Library.
ifort: command line warning #10006: ignoring unknown option '-gpu=cc60,cc70,cc80,cuda12.0'
ifort: command line warning #10006: ignoring unknown option '-Mfree'
ifort: command line warning #10006: ignoring unknown option '-Mbackslash'
ifort: command line warning #10006: ignoring unknown option '-Mlarge_arrays'
ifort: command line warning #10159: invalid argument for option '-tp'
Warning: the -fast option forces static linkage method for the Intel(R) MPI Library.
ifort: command line warning #10006: ignoring unknown option '-gpu=cc60,cc70,cc80,cuda12.0'
ifort: command line warning #10006: ignoring unknown option '-Mfree'
ifort: command line warning #10006: ignoring unknown option '-Mbackslash'
ifort: command line warning #10006: ignoring unknown option '-Mlarge_arrays'
ifort: command line warning #10159: invalid argument for option '-tp'
nccl2for.F(34): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [CUDAFOR]
use cudaFor
----^
How to resolve that issue?