Here's how I set up pmemd
./configure linux_em64t ifort mpich2 pubfft nobintraj
Here's my config.h
MATH_DEFINES =
MATH_LIBS =
IFORT_RPATH = /share/apps/intel/lib/intel64:/share/apps/intel/lib/intel64:/share/apps/intel/mkl/lib/em64t:/share/apps/mpich2-intel_11_install/lib:/share/apps/ccp4-6.0.2/lib:/opt/openmpi/1.1.4/lib:/opt/lava/6.1/linux2.6-glibc2.3-ia32e/lib
MATH_DEFINES = -DMKL
MATH_LIBS = /share/apps/intel/mkl/lib/em64t/libmkl_intel_lp64.a /share/apps/intel/mkl/lib/em64t/libmkl_core.a /share/apps/intel/mkl/lib/em64t/libmkl_sequential.a
FFT_DEFINES = -DPUBFFT
FFT_INCLUDE =
FFT_LIBS =
NETCDF_HOME = /home/hazards/COMPILE/amber10/src/netcdf
NETCDF_DEFINES = -DBINTRAJ
NETCDF_MOD = netcdf.mod
NETCDF_LIBS = $(NETCDF_HOME)/lib/libnetcdf.a
MPI_HOME = /share/apps/mpich2-intel_11_install
MPI_DEFINES = -DMPI -DSLOW_NONBLOCKING_MPI
MPI_INCLUDE = -I$(MPI_HOME)/include
MPI_LIBDIR = $(MPI_HOME)/lib
MPI_LIBS = -L$(MPI_LIBDIR) -lmpich -lrt -luuid -lpthread
DIRFRC_DEFINES = -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC
CPP = /lib/cpp
CPPFLAGS = -traditional -P
F90_DEFINES = -DFFTLOADBAL_2PROC
F90 = ifort
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 -xP -ip -O3
F90_OPT_DFLT = $(F90_OPT_HI)
CC = gcc
CFLAGS =
LOAD = ifort
LOADFLAGS =
LOADLIBS = -limf -lsvml -Wl,-rpath=$(IFORT_RPATH)
make install hums along nicely up to this point and then hangs here for a LONG time (up to 20 minutes)
/lib/cpp -traditional -P -I/share/apps/mpich2-intel_11_install/include -DPUBFFT -DBINTRAJ -DMPI -DSLOW_NONBLOCKING_MPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DMKL -DFFTLOADBAL_2PROC pmemd.fpp pmemd.f90
ifort -c -auto -tpp7 -xP -ip -O3 pmemd.f90
ifort: command line remark #10148: option '-tp' not supported
should I just keep waiting?
Then hangs.... not for 5 minutes but up to 20.
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Received on Fri Dec 05 2008 - 18:55:29 PST
