先在win下生成计算castep所需的文件，param和cell，导入Linux系统。

在计算的时候，如果不指定cpu的个数，直接“./RunCastep.sh name”，就能计算。

生成的std_out.txt显示：

Checked out license feature: MS_castep [for Unavailable] (1 copy)

但是如果指定个数，例如，“./RunCastep.sh -np 4 name”，就会出错，算不了。

生成的std_out.txt显示：

-------------------------------------------------------------------------------------------------------------------

invalid "local" arg: -e

usage:

mpiexec [-h or -help or --help]    # get this message

mpiexec -file filename             # (or -f) filename contains XML job description

mpiexec [global args] [local args] executable [args]

where global args may be

-l                           # line labels by MPI rank

-bnr                         # MPICH1 compatibility mode

-machinefile                 # file mapping procs to machines

-s                     # direct stdin to "all" or 1,2 or 2-4,6

-1                           # override default of trying 1st proc locally

-ifhn                        # network interface to use locally

-tv                          # run procs under totalview (must be installed)

-tvsu                        # totalview startup only

-gdb                         # run procs under gdb

-m                           # merge output lines (default with gdb)

-a                           # means assign this alias to the job

-ecfn                        # output_xml_exit_codes_filename

-recvtimeout    # timeout for recvs to fail (e.g. from mpd daemon)

-g           # global version of local arg (below)

and local args may be

-n or -np             # number of processes to start

-wdir               # working directory to start in

-umask                # umask for remote process

-path               # place to look for executables

-host              # host to start on

-soft                  # modifier of -n value

-arch                  # arch type to start on (not implemented)

-envall                      # pass all env vars in current environment

-envnone                     # pass no env vars

-envlist # pass current values of these vars

-env           # pass this value of this env var

mpiexec [global args] [local args] executable args : [local args] executable...

mpiexec -gdba jobid                # gdb-attach to existing jobid

mpiexec -configfile filename       # filename contains cmd line segs as lines

(See User Guide for more details)

Examples:

mpiexec -l -n 10 cpi 100

mpiexec -genv QPL_LICENSE 4705 -n 3 a.out

mpiexec -n 1 -host foo master : -n 4 -host mysmp slave

-------------------------------------------------------------------------------------------------------------------

不知道有没有朋友遇到过这种情况，多多帮忙。服务器不能并行等于没用啊~~

PS：还有不管指不指定，都会出现如下的一段提示：

/home/ybl/Accelrys/MaterialsStudio50/share/bin/runMSserver.sh: eval: line 3: syntax error near unexpected token `('

/home/ybl/Accelrys/MaterialsStudio50/share/bin/runMSserver.sh: eval: line 3: `LD_LIBRARY_PATH=/home/ybl/Accelrys/MaterialsStudio50//lib:/home/ybl/Accelrys/MaterialsStudio50//lib/32:/opt/intel/cce/10.1.018/lib:/opt/intel/fce/10.1.018/lib; export LD_LIBRARY_PATH; OMP_NUM_THREADS=1; export OMP_NUM_THREADS; F_UFMTENDIAN=big; export F_UFMTENDIAN; MPI_VER=mpiexec_saammsg.zju.edu: cannot connect to local mpd (/tmp/mpd2.console_ybl); possible causes:; export MPIVER; MPI_ROOT=/usr/local; export MPI_ROOT; MPI_COMMAND="/usr/local/bin/mpirun -e MPI_REMSH=/usr/bin/ssh -prot -f APPFILE "; export MPI_COMMAND; GATEWAY_TMP="/home/ybl/tmp"; export GATEWAY_TMP; ulimit -Ss unlimited;'

望高手指点，不胜感激！