Thanks Prof. Case and Jason. I sincerely appreciate your time and help.
I explicitly added MPI_INCLUDE path and it seems that it found mpif.h.
Now there is a long list of errors mainly related to prmtop_dat.f90. please see the
attached text file. I am copying my latest config.h here
MATH_DEFINES =
MATH_LIBS =
FFT_DEFINES = -DPUBFFT
FFT_INCLUDE =
FFT_LIBS =
NETCDF_HOME =
NETCDF_DEFINES =
NETCDF_MOD =
NETCDF_LIBS =
MPI_HOME = /usr/mpi/gcc/mvapich-1.1.0
MPI_LIBDIR2 = /usr/mpi/gcc/mvapich-1.1.0/lib/shared
MPI_DEFINES = -DMPI
MPI_INCLUDE =-I$(MPI_HOME)/include
MPI_LIBDIR = $(MPI_HOME)/lib
MPI_LIBS =
DIRFRC_DEFINES = -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC
CPP = /usr/bin/cpp
CPPFLAGS = -traditional -P
F90_DEFINES = -DFFTLOADBAL_2PROC
F90 = mpif90
MODULE_SUFFIX = mod
F90FLAGS = -c
F90_OPT_DBG = -g -ftrace=full
F90_OPT_LO = -O0
F90_OPT_MED = -O2
F90_OPT_HI = -O3
F90_OPT_DFLT = $(F90_OPT_HI)
CC = gcc
CFLAGS =
LOAD = mpif90
LOADFLAGS =
LOADLIBS =
thanks a lot.
Senthil Natesan
________________________________
From: Jason Swails <jason.swails.gmail.com>
To: AMBER Mailing List <amber.ambermd.org>
Sent: Wed, May 12, 2010 8:41:17 AM
Subject: Re: [AMBER] PMEMD installation with gfortran
On Wed, May 12, 2010 at 8:19 AM, case <case.biomaps.rutgers.edu> wrote:
> On Tue, May 11, 2010, Senthil Natesan wrote:
>
> > /lib/cpp -traditional -P -DPUBFFT -DMPI -DDIRFRC_EFS -DDIRFRC_COMTRANS
> -DDIRFRC_NOVEC -DFFTLOADBAL_2PROC pmemd_lib.fpp pmemd_lib.f90
> > pmemd_lib.fpp:40: error: mpif.h: No such file or directory
>
> Note that in your earlier post, you had lines like this:
>
> /lib/cpp -traditional -P -I/usr/mpi/gcc/mvapich-1.1.0/include -DPUBFFT
> -DMPI
> ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
>
> The underlined part above is now missing; it is set up when the configure
> script asks where your MPI is located. You need to get the "-I" flag back
> in there.
>
Sorry. I told him to take that out expecting mpif90 to take care of it. Of
course, the compiler wrappers have no bearing on the preprocessor, so that
won't do much good for this line. This is the first time I noticed it was a
cpp call that was messing up, so of course mpif90 won't help here.
(I did suggest he put it back in MPI_INCLUDE in my previous email, if that
makes up for things).
All the best,
Jason
> ...good luck...dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Wed May 12 2010 - 07:00:03 PDT
