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