Here's what I used:
[caldwelj.binar pmemd]$ gfortran -v
Using built-in specs.
Target: i686-pc-linux-gnu
Configured with:
./configure --prefix=/share/apps/src/gcc-4.2.0 --with-gmp-include=/share/app
s/src/gmp/include/ --with-gmp-lib=/share/apps/src/gmp/lib/ --with-mpfr-inclu
de=/share/apps/src/mpfr/include/ --with-mpfr-lib=/share/apps/src/mpfr/lib/
Thread model: posix
gcc version 4.2.0
[caldwelj.binar pmemd]$
config.h:
[caldwelj.binar pmemd]$ cat config.h
MATH_DEFINES =
MATH_LIBS =
FFT_DEFINES = -DPUBFFT
FFT_INCLUDE =
FFT_LIBS =
NETCDF_HOME =
NETCDF_DEFINES =
NETCDF_MOD =
NETCDF_LIBS =
MPI_DEFINES =
MPI_INCLUDE =
MPI_LIBDIR =
MPI_LIBS =
DIRFRC_DEFINES = -DDIRFRC_COMTRANS -DDIRFRC_EFS
CPP = /lib/cpp
CPPFLAGS = -traditional -P
F90_DEFINES = -DFFTLOADBAL_2PROC
F90 = gfortran
MODULE_SUFFIX = mod
F90FLAGS = -c
CC = gcc
CFLAGS =
LOAD = gfortran
LOADFLAGS =
LOADLIBS =
[caldwelj.binar pmemd]$
Ideas/Suggestions?
thanks,
jim
-----Original Message-----
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu]On Behalf
Of David A. Case
Sent: Friday, July 25, 2008 12:05 PM
To: amber.scripps.edu
Subject: Re: AMBER: amber10: pmemd gfortran
On Fri, Jul 25, 2008, James W. Caldwell wrote:
>
> pmemd (and pmemd.MPI) compiled with gfortran stop for "no reason" in
> master_setup.fpp(f90) unless the print statement below is inserted
> in the code. pmemd/ifort does not need this.
>
> ! Read the input coordinates or restart file (inpcrd):
>
> call init_inpcrd_dat(num_ints, num_reals, inpcrd_natom, &
> box_alpha, box_beta, box_gamma, &
> box, t, inpcrd_title)
>
> print *,' '
>
> if (using_pme_potential) then
I don't have this problem, at least using gfortran 4.1.2 on x86_64. Can you
post the config.h file you are using, plus the version of gfortran?
...dac
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Received on Sun Jul 27 2008 - 06:07:58 PDT
