各位amber的大牛们,小弟在安装amber10时出现这样一个问题:在安装完单机和并行版本后,想装一下pmemd,于是在$AMBER10/pmemd/src下配置:
./configure linux_em64t ifort mpich2 fftw bintraj
配置成功,config.h为:
MATH_DEFINES =
MATH_LIBS =
IFORT_RPATH = /hpc/home/usmwyh/program/ifort/lib/intel64:/hpc/home/usmwyh/program/ifort/lib/intel64
MATH_DEFINES = -DMKL
MATH_LIBS = /hpc/home/usmwyh/program/ifort/mkl/lib/em64t/libmkl_intel_lp64.a/hpc/home/usmwyh/program/ifort/mkl/lib/em64t/libmkl_core.a /hpc/home/usmwyh/program/ifort/mkl/lib/em64t/libmkl_sequential.a
FFT_INCLUDEDIR = /hpc/home/usmwyh/program/fftw3/include
FFT_LIBDIR = /hpc/home/usmwyh/program/fftw3/lib
FFT_DEFINES = -DFFTW_FFT
FFT_INCLUDE = -I$(FFT_INCLUDEDIR)
FFT_LIBS = -L$(FFT_LIBDIR) -lfftw3
NETCDF_HOME = /hpc/home/usmwyh/program/amber10/src/netcdf
NETCDF_DEFINES = -DBINTRAJ
NETCDF_MOD = netcdf.mod
NETCDF_LIBS = $(NETCDF_HOME)/lib/libnetcdf.a
MPI_HOME = /hpc/home/usmwyh/mpich2
MPI_DEFINES = -DMPI -DSLOW_NONBLOCKING_MPI
MPI_INCLUDE = -I$(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)
但是make install后出现不识别‘-tp’信息:
ifort: command line remark #10148: option '-tp' not supported
最后出现错误退出:
pme_setup.f90(423): error #6404: This name does not have a type, and must have an explicit type.[NATOM]
do n = 1, natom
------------^
compilation aborted for pme_setup.f90 (code 1)
make[1]: *** [pme_setup.o] Error 1
make[1]: Leaving directory `/hpc/home/usmwyh/program/amber10/src/pmemd/src'
make: *** [install] Error 2
我在http://www.intel.com/software/products/compilers/flin/docs/main_for/mergedProjects/copts_for/common_options/option_tpp567_g567.htm查了一下,在ifort中-tpp7和-xP是优化至强CPU的选项,恰好我们的CPU也是Xeon的,而这个-tp不识别,不知道是不是产生最终错误的原因,谢牛人们赐教。