The code works for both benchmarks when I do a serial run. When I compile the code using makefile.linux_pgi_opt I receive the following error during the run.
[root@n62 src]# mpirun -d /usr/local/apps/vasp/src/vasp.4.6/vasp
debug 1, pretend 0, verbose 1
job 0, check 0, tv=0, mpirun_instr
remsh = /usr/bin/ssh
SPMD cmd: /usr/local/apps/vasp/src/vasp.4.6/vasp
Main socket port 44240
Temporary appfile: /tmp/mpiafSOwOet
Parsing application description...
Identifying hosts...
Spawning processes...
Process layout for world 0 is as follows:
mpirun: proc 11345
daemon proc 11348 on host 172.20.0.62
rank 0: proc 11355
running on 1 nodes
vasp: Rank 0:0: MPI_Cart_create: Invalid topology MPI Application rank 0 exited before MPI_Finalize() with status 10
It was suggested in one of the user forums to change the following Fortran flags in the Makefile.
http://cms.mpi.univie.ac.at/vasp-forum/ ... c.php?2.40
FFLAGS = -Mfree -tp k8-64 -i8 --> FFLAGS = -Mfree -tp k8-64 -i4
When I compile the source with this option I get the previous reported error
[root@n62 src]# mpirun -d /usr/local/apps/vasp/src/vasp.4.6/vasp
debug 1, pretend 0, verbose 1
job 0, check 0, tv=0, mpirun_instr
remsh = /usr/bin/ssh
SPMD cmd: /usr/local/apps/vasp/src/vasp.4.6/vasp
Main socket port 44699
Temporary appfile: /tmp/mpiafRSb2PT
Parsing application description...
Identifying hosts...
Spawning processes...
Process layout for world 0 is as follows:
mpirun: proc 13753
daemon proc 13756 on host 172.20.0.62
rank 0: proc 13763
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.34 5Dec07 complex
POSCAR found : 1 types and 8 ions
MPI Application rank 0 killed before MPI_Finalize() with signal 11