AMBER Archive (2009)

Subject: RE: [AMBER] pmemd | Compilation problem with ifort and mvapich environment

From: Ross Walker (
Date: Wed Jan 14 2009 - 11:53:20 CST

Hi Frank,

Check that you have the command mpif90 in your path and that it points to
the correct mvapich installation. Also try:

mpif90 -show

and see if it refers to the ifort compiler. Often if the mpif90 or mpif.h is
missing from the include directory it means that the MPI library was build
without Fortran 90 support. If this is the case you will need to rebuild the
MPI library to include Fortran 90 - and use the ifort compiler.

If mpif90 exists and points to the correct locations etc you could try some
quick tweaks of the config.h file:

> MPI_INCLUDE = -I$(MPI_HOME)/include

Change to


> MPI_LIBS = -L$(MPI_LIBDIR) -lmpich -L$(MPI_LIBDIR2) -lmtl_common -lvapi
> -lmosal -lmpga -lpthread

Change to


> F90 = ifort

change to

F90 = mpif90

> F90_OPT_LO = -tpp7 -O0
> F90_OPT_MED = -tpp7 -O2
> F90_OPT_HI = -tpp7 -xW -ip -O3

Remove the -tpp7 flags here if you are on an x86_64 machine. You might also
want to change -xW to something more modern depending on which compiler
version you are using and which chip you have - check man ifort. For example
on Intel Core2 Quad with ifort 10.1 I use -xS for SSE4.

> CC = gcc

Change this to

CC = mpicc

> LOAD = ifort

Change this to

LOAD = mpif90

Then make clean and try building again.

Good luck,

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- |
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