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I am trying to compile VASP 4.4 for parallel jobs with MPICH2 (mpich2-1.0.3). I am using PGI F90 version 6.0-8 (32-bit) on RedHat AS 4.0 (32-bit) on a dual processor Pentium III machine (32-bit).

I can compile VASP for non-MPI jobs (single) without any problems. I modified my Makefile (makefile.linux_pg) as follows:

1. Changed FC=pgf90 -Mx,119,0x200000 to

FC=mpif90 -Mx,119,0x200000

2. Under the MPI Section I uncommented out

CPP = $(CPP_) -DMPI \
-Dkind8 -DNGZhalf -DCACHE_SIZE=1000 -DPGF90 -Davoidalloc <$*.F >$*.f

LIB = -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o \
../vasp.4.lib/lapack_double.o -L/usr/lib \
/usr/lib/libblas.a

3. Changed mpif77 -o vasp $(LINK) main.o $(SOURCE) $(FFT3D) $(LIB) to

mpif90 -o vasp $(LINK) main.o $(SOURCE) $(FFT3D) $(LIB)

It always fails with the following error:

main.o(.text+0xe75b): In function `vamp':
/home/jess/VASP/5july06/parallel/main.f:1539: undefined reference to `mapset_'
main.o(.text+0xe768):/home/jess/VASP/5july06/parallel/main.f:1541: undefined reference to `mapset_'
main.o(.text+0xe775):/home/jess/VASP/5july06/parallel/main.f:1543: undefined reference to `mapset_'
main.o(.text+0xe782):/home/jess/VASP/5july06/parallel/main.f:1546: undefined reference to `mapset_'
make: *** [vasp] Error 2

Can anyone explain to me what this error means so I can start trying to figure out how to correct the problem?

Thanks.

Jess Cannata
<span class='smallblacktext'>[ Edited ]</span>

did you
1) delete all serial-executable related files (or, alternatively, start the parallel compilation in a different directory)
2) include the parallel FFT routines fftmpi and fftmpi_map (in the
MPI section of the Makefile the FFT= line has to be un-commented)