AMBER 9 PMEMD on the Mac

Okay, this time I am going to do a step-by-step document of compiling AMBER 9 PMEMD on the Mac. But I still think compiling this kind of thing requires some consultant fees as a reward for your lovely technical guys around.

If you use intel ifort on Mac OS X, please refer the documentation of linux to use linux p4 option.

For g95/gfortran (intel), save this following piece of text into "pmemd/config_data/macosx_intel.g95", and run "./configure macosx_intel g95 nopar" to generate required config.h file. If you are using ppc CPU, just get rid of -msse3 and use the file of macosx_ppc.g95 and change the argument respectively.

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

F90 = g95
MODULE_SUFFIX = mod
F90FLAGS = -c
F90_OPT_DBG = -g -ftrace=full
F90_OPT_LO =  -O0
F90_OPT_MED = -O2
F90_OPT_HI =  -O3 -msse3
F90_OPT_DFLT =  $(F90_OPT_HI)

CC = gcc
CFLAGS = -DDBL_C_UNDERSCORE

LOAD = g95
LOADFLAGS =
LOADLIBS =

macosx_pcc.xlf90 file for Mac OS X 10.4 (tiger) ppc using IBM xlf90

setenv PREPROCFLAGS "-DDIRFRC_BIGCACHE_OPT -DNO_C_UNDERSCORE"

setenv CPP /opt/ibmcmp/xlf/8.1/exe/cpp

setenv OPT_LO  "xlf90 -qsuffix=f=f90 -qdpc -qmaxmem=-1 -qarch=auto -c"
setenv OPT_MED "xlf90 -qsuffix=f=f90 -qdpc -qmaxmem=-1 -O2 -qarch=auto -c"
setenv OPT_HI  "xlf90 -qsuffix=f=f90 -qdpc -qstrict -O3 -qarch=auto -c"

setenv LOAD "xlf90 -qdpc -qarch=auto"
setenv LOADLIB