AMBER Archive (2007)

Subject: AMBER: pmemd with openmpi

From: Myunggi Yi (myunggi_at_gmail.com)
Date: Mon Nov 19 2007 - 13:25:48 CST

Dear Amber users,

I compiled PMEMD with openmpi on a linux cluster.
Somebody may want to this.

./configure linux64_opteron ifort mpich bintraj

Then replace ifort with mpif90 and comment out -lmpich

========================================
MATH_DEFINES =
MATH_LIBS =
IFORT_RPATH = /usr/mpi/intel/openmpi/lib64:/opt/intel/fce/10.0.026/lib:/opt/intel/cce/10.0.026/lib
FFT_DEFINES = -DPUBFFT
FFT_INCLUDE =
FFT_LIBS =
NETCDF_HOME = /panfs/storage.local/scs/home/myunggi/amber-openmpi/src/netcdf
NETCDF_DEFINES = -DBINTRAJ
NETCDF_MOD = netcdf.mod
NETCDF_LIBS = $(NETCDF_HOME)/lib/libnetcdf.a
MPI_HOME = /usr/mpi/intel/openmpi/
MPI_DEFINES = -DMPI -DSLOW_NONBLOCKING_MPI
MPI_INCLUDE = -I$(MPI_HOME)/include
MPI_LIBDIR = $(MPI_HOME)/lib
#MPI_LIBS = -L$(MPI_LIBDIR) -lmpich
DIRFRC_DEFINES = -DDIRFRC_EFS -DDIRFRC_NOVEC
CPP = /lib/cpp
CPPFLAGS = -traditional -P
F90_DEFINES = -DFFTLOADBAL_2PROC

F90 = mpif90
MODULE_SUFFIX = mod
F90FLAGS = -c -auto
F90_OPT_DBG = -g -traceback
F90_OPT_LO = -tpp7 -O0
F90_OPT_MED = -tpp7 -O2
F90_OPT_HI = -tpp7 -xW -ip -O3
F90_OPT_DFLT = $(F90_OPT_HI)

CC = gcc
CFLAGS =

LOAD = mpif90
LOADFLAGS =
LOADLIBS = -limf -lsvml -Wl,-rpath=$(IFORT_RPATH)
======================================= 

-- 
Best wishes,

MYUNGGI YI
==================================
KLB 419
Institute of Molecular Biophysics
Florida State University
Tallahassee, FL 32306

Office: (850) 645-1334
http://www.scs.fsu.edu/~myunggi
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