vasp-5.4.4.pl2-vtst with nvc21.2-0OpenMPI3.1.5
Posted: Wed Mar 10, 2021 8:27 pm
Hi,
I have installed Nvidia's suite of PGI's compilers and libraries:
https://developer.nvidia.com/nvidia-hpc-sdk-downloads
$ wget https://developer.download.nvidia.com/h ... 1.2.tar.gz
It has BLAS, LAPACK, ScaLAPACK and OpenMPI3.1.5
It does not have FFT though except for cuda.
We want to rebuild:vasp-5.4.4.pl2-vtst with above.
I copied arch/makefile.include.linux_pgi
and edited it a little:
But I get unresolved:
Thanks in advance for posting a better makefile.include
I have installed Nvidia's suite of PGI's compilers and libraries:
https://developer.nvidia.com/nvidia-hpc-sdk-downloads
$ wget https://developer.download.nvidia.com/h ... 1.2.tar.gz
It has BLAS, LAPACK, ScaLAPACK and OpenMPI3.1.5
It does not have FFT though except for cuda.
We want to rebuild:vasp-5.4.4.pl2-vtst with above.
I copied arch/makefile.include.linux_pgi
and edited it a little:
Code: Select all
oschreib@hpc2:/software/vasp-5.4.4.pl2-vtst/vasp-5.4.4.pl2-vtstnvc21.2-0OpenMPI3.1.5$ diff -wib arch/makefile.include.linux_pgi makefile.include
36,37c36,37
< LLIBS += -L/opt/pgi/qd-2.3.17/install/lib -lqdmod -lqd
< INCS += -I/opt/pgi/qd-2.3.17/install/include/qd
---
> LLIBS += -L/software/pgi//Linux_x86_64/21.2/compilers/extras/qd/lib -lqdmod -lqd
> INCS += -I/software/pgi//Linux_x86_64/21.2/compilers/extras/qd/include/qd
40,42c40,51
< FFTW ?= /opt/pgi/fftw-3.3.4-PGI-16.10-OMPI-1.10.1
< LLIBS += -L$(FFTW)/lib -lfftw3
< INCS += -I$(FFTW)/include
---
> #FFTW ?= /opt/pgi/fftw-3.3.4-PGI-16.10-OMPI-1.10.1
> #LLIBS += -L$(FFTW)/lib -lfftw3
> #INCS += -I$(FFTW)/include
>
> #oschreib: using the gnu ones
> #FFTW ?= /usr
> #LLIBS += -L$(FFTW)/lib/x86_64-linux-gnu -lfftw3
> #INCS += -I$(FFTW)/include
>
> #these have undefined reference:
> #fftmpiw.o
> #fftw3d.o
80c89
< CUDA_ROOT ?= /usr/local/cuda
---
> CUDA_ROOT ?= /software/pgi//Linux_x86_64/21.2/cuda/11.2
88c97
< MPI_INC = /opt/pgi/linux86-64/2016/mpi/openmpi-1.10.1/include
---
> MPI_INC = /software/pgi//Linux_x86_64/21.2/comm_libs/openmpi/openmpi-3.1.5/include
oschreib@hpc2:/software/vasp-5.4.4.pl2-vtst/vasp-5.4.4.pl2-vtstnvc21.2-0OpenMPI3.1.5$
Code: Select all
/usr/bin/ld: fftmpiw.o: in function `fftbas_plan_mpi_':
/share/software/vasp-5.4.4.pl2-vtst/vasp-5.4.4.pl2-vtstnvc21.2-0OpenMPI3.1.5/build/std/fftmpiw.f90:158: undefined reference to `dfftw_plan_many_dft_