It seems that manually edit the generated arch.make resolves the problem. Thank you for your help.
--------- Fang (Cherry) Liu, Ph.D. ([email protected]) Research Scientist II Partnership for an Advanced Computing Environment Georgia Institute of Technology 258 Fourth Street, Rich Building, Room 327 Atlanta, GA 30332-0700 Office: (404) 385-0045 ________________________________ From: [email protected] <[email protected]> on behalf of Nick Papior <[email protected]> Sent: Friday, August 21, 2015 3:36 PM To: [email protected] Subject: Re: [SIESTA-L] Parallel Siesta Show all the steps you perform. And please, start from scratch. 2015-08-21 19:16 GMT+00:00 Liu, Fang <[email protected]<mailto:[email protected]>>: Hi , Just want to confirm with you that FPPFLAGS += -DMPI MPI_INTERFACE=libmpi_f90.a MPI_INCLUDE=${MPIROOT}/include These above three things needs to be added to be able to start to compile MPI folder, but I am getting error mpif90 -c -O2 -I/usr/local/pacerepov1//mvapich2/2.1/gcc-4.9.0/include -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT /usr/local/build/Cherry/siesta-3.2-pl-5/Src/MPI/mpi.F /usr/local/build/Cherry/siesta-3.2-pl-5/Src/MPI/mpi.F:54: Error: Can't open included file 'V_S.uses' make[1]: *** [mpi.o] Error 1 Looks like there is no file named V_S.uses under MPI folder. Do I miss any thing? --------- Fang (Cherry) Liu, Ph.D. ([email protected]<mailto:[email protected]>) Research Scientist II Partnership for an Advanced Computing Environment Georgia Institute of Technology 258 Fourth Street, Rich Building, Room 327 Atlanta, GA 30332-0700 Office: (404) 385-0045<tel:%28404%29%20385-0045> ________________________________ From: [email protected]<mailto:[email protected]> <[email protected]<mailto:[email protected]>> on behalf of Nick Papior <[email protected]<mailto:[email protected]>> Sent: Friday, August 21, 2015 12:33 PM To: [email protected]<mailto:[email protected]> Subject: Re: [SIESTA-L] Parallel Siesta Yes, every available version from the website supports parallel compilation. To successfully compile with MPI you need to do this to your arch.make file: FPPFLAGS += -DMPI MPI_INTERFACE=libmpi_f90.a As always, remember to start all over to ensure everything is from scratch. 2015-08-21 16:08 GMT+00:00 Liu, Fang <[email protected]<mailto:[email protected]>>: Dear Sir, I am trying to install siesta-3.2 on our local cluster, and when I put -DMPI in compilation, I am getting error /usr/local/build/Cherry/siesta-3.2-pl-5_orig_MoreDecimals/Src/sys.F(81): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [MPI_SIESTA] use mpi_siesta and search on the source code, I don't see a module defined as mpi_siesta, I download the code from http://departments.icmab.es/leem/siesta/CodeAccess/Code/downloads.html Could you let me know if Siesta 3.2 actually supports parallel version? --------- Fang (Cherry) Liu, Ph.D. ([email protected]<mailto:[email protected]>) Research Scientist II Partnership for an Advanced Computing Environment Georgia Institute of Technology 258 Fourth Street, Rich Building, Room 327 Atlanta, GA 30332-0700 Office: (404) 385-0045<tel:%28404%29%20385-0045> -- Kind regards Nick -- Kind regards Nick
