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!