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?
VASP.6.4.2 installation in GPU
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Re: VASP.6.4.2 installation in GPU
I am seeing following error now - my nvfortran and mpifort is working
But the compilation exit out after 25-30 minutes with this line
NVFORTRAN-S-0926-Syntax error in #if (main.F: 969)
NVFORTRAN-S-0918-Missing #endif (main.F: 6151)
But the compilation exit out after 25-30 minutes with this line
NVFORTRAN-S-0926-Syntax error in #if (main.F: 969)
NVFORTRAN-S-0918-Missing #endif (main.F: 6151)
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- Global Moderator
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Re: VASP.6.4.2 installation in GPU
Dear subrate_kundu,
For compilation with openACC support for NVIDIA GPUs, you need to use the NVIDIA Fortran compiler (nvfortran), not Intel's Fortran compiler (ifort or ifx)
Can you change back to "mpif90" in your makefile.include, and make sure that the right compiler is used when calling mpif90? Do this by executing:
You should see something like:
Please consult our wiki article on the openACC port and the links therein for more information.
If you already changed your compiler back to mpif90 (I am not quite sure after your second post), please post your toolchain and makefile.include so I can help you further.
All the best, Michael
For compilation with openACC support for NVIDIA GPUs, you need to use the NVIDIA Fortran compiler (nvfortran), not Intel's Fortran compiler (ifort or ifx)
Can you change back to "mpif90" in your makefile.include, and make sure that the right compiler is used when calling mpif90? Do this by executing:
Code: Select all
mpif90 --version
Code: Select all
bash-4.4$ mpif90 --version
nvfortran 22.9-0 64-bit target on x86-64 Linux -tp skylake-avx512
NVIDIA Compilers and Tools
Copyright (c) 2022, NVIDIA CORPORATION & AFFILIATES. All rights reserved.
If you already changed your compiler back to mpif90 (I am not quite sure after your second post), please post your toolchain and makefile.include so I can help you further.
All the best, Michael