AMBER Archive (2008)

Subject: AMBER: pmemd: "undefined reference to `mpi_(name-varies)'"

From: Lachele Foley (Lists) (lf.list_at_gmail.com)
Date: Thu Apr 24 2008 - 09:22:42 CDT

I'm trying to compile parallel pmemd for Amber 10. The serial compile
goes fine.

Short version: At the final stage ("(compiler) -o pmemd
gbl_constants.o (etc.)"), I get lots (>100) of variations on:

mdin_ctrl_dat.o(.text+0xa456): In function
`__mdin_ctrl_dat_mod__bcast_mdin_ctrl_dat':
: undefined reference to `mpi_bcast_'

Can this be made to work for us?

More info:

We have ScaMPI (Scali MPI). I've tried gfortran and ifort. Gfortran
compiles in serial just fine (and I assume ifort would, too). Both
have the same mpi issues in the parallel compile. I tried setting
-fno-second-underscore because that was indicated in the config.h for
parallel amber, but it didn't change anything. The parallel version
of Amber 10 compiles and tests fine (with some trivial and unrelated
exceptions). $MPI_HOME is set to /opt/scali.

Here's the config data file I made for gfortran with ScaMPI. I got a
file that works with gfortran by starting with the ifort file and
deleting compiler options until it stopped complaining. I didn't
delete options from the ifort version when I tried ifort, but it
behaved the same WRT the mpi calls. If you need more info, just say.

>more linux_p4.gfortran.scali
MPI_DEFINES = -DMPI
MPI_INCLUDE = -I$(MPI_HOME)/include
MPI_LIBDIR = $(MPI_HOME)/lib
MPI_LIBS = -L$(MPI_LIBDIR) -lmpi -Wl -lpthread

DIRFRC_DEFINES = -DDIRFRC_COMTRANS -DDIRFRC_EFS
CPP = /lib/cpp
CPPFLAGS = -traditional -P
F90_DEFINES = -DFFTLOADBAL_2PROC

F90 = gfortran
MODULE_SUFFIX = mod
F90FLAGS = -c -fno-second-underscore
F90_OPT_DBG = -g -traceback
F90_OPT_LO = -O0
F90_OPT_MED = -O2
F90_OPT_HI = -ip -O3
F90_OPT_DFLT = $(F90_OPT_HI)

CC = gcc
CFLAGS =

LOAD = gfortran
LOADFLAGS =
LOADLIBS = -lmpi -Wl

Thanks! 

-- 
:-) Lachele
Lachele Foley
CCRC/UGA
2-0263
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