molpro环境变量配置

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请问一下，我看molpro手册上说可以通过更改bin/molpro中的-d -I -W的选项更改默认环境变量，但是我打开molpro文件怎么没有看到这几个选项啊？

我的molpro文件如下：

1. #!/bin/sh
   
2. MOLPRO_PREFIX='/home/hexin/molpro/molprop_2012_1_Linux_x86_64_i8'
   
3. exe="${MOLPRO_PREFIX}/bin/molpro.exe"
   
4. HOSTFILE_FORMAT="%u %N %n %x %d"
   
5. LAUNCHER="${MOLPRO_PREFIX}/parallel.x %x"
   
6. envlist="LD_LIBRARY_PATH"
   
7. LD_LIBRARY_PATH=":$LD_LIBRARY_PATH"
   
8. USER=${USER:-$LOGNAME}
   
9. if [ "x`hostname`" != x ] ; then
   
10. HOST="`hostname`"
    
11. else
    
12. # used previously, but sometimes the variables were not set correctly
    
13. HOST=${HOST:-${HOSTNAME:-`hostname`}}
    
14. HOST="`echo ${HOST} | sed -e 's/\..*//g'`"
    
15. fi
    
16. AIXTHREAD_SCOPE=${AIXTHREAD_SCOPE:-"s"}
    
17. if [ x"$MOLPRO_OPTIONS" != x ] ; then
    
18. set -- $MOLPRO_OPTIONS "$@"
    
19. MOLPRO_OPTIONS=""
    
20. fi
    
21. hostfile="${TMPDIR:-/tmp}/procgrp.$"
    
22. MOLPRO_OPTIONS_FILE="${TMPDIR:-/tmp}/molpro_options.$"
    
23. MOLPRO_NOARG="1"
    
24. logfile=1
    
25. MP_NODES=${MP_NODES:-0}
    
26. MP_PROCS=${MP_PROCS:-1}
    
27. if   [ x"$PBS_NODEFILE" != x ] ; then
    
28. nodefile="$PBS_NODEFILE" # PBS
    
29. elif [ x"$QSUB_NODEINF" != x ] ; then
    
30. nodefile="$QSUB_NODEINF" # NQS
    
31. elif [ x"$PE_HOSTFILE"  != x ] ; then
    
32. nodefile="$PE_HOSTFILE"  # SunGridEngine
    
33. elif [ x"$LSB_DJOB_HOSTFILE" != x ]; then
    
34. nodefile="$LSB_DJOB_HOSTFILE" # LSF
    
35. elif [ x"$LSB_HOSTS" != x ]; then
    
36. nodefile="${TMPDIR:-/tmp}/nodefile.$" # Lava
    
37. rm -f "${nodefile}"
    
38. for h in $LSB_HOSTS ; do echo $h >> "${nodefile}" ; done
    
39. else
    
40. nodefile=""
    
41. fi
    
42. nodelist=
    
43. NODELIST=
    
44. OMP_NUM_THREADS=${OMP_NUM_THREADS:-1}
    
45. proc=0
    
46. RT_GRQ=${RT_GRQ:-"ON"}
    
47. verbose=0
    
48. envlist="$envlist AIXTHREAD_SCOPE MOLPRO_PREFIX MP_NODES MP_PROCS \
    
49. MP_TASKS_PER_NODE MOLPRO_NOARG MOLPRO_OPTIONS MOLPRO_OPTIONS_FILE \
    
50. MPI_MAX_CLUSTER_SIZE PROCGRP RT_GRQ TCGRSH TMPDIR XLSMPOPTS"
    
51. 
    
52. if [ "x${machine}" = xXT ] ; then
    
53. SHMEM_SWAP_BACKOFF="150"
    
54. CRAY_PORTALS_USE_BLOCKING_POLL="yes"
    
55. XT_SYMMETRIC_HEAP_SIZE="1G"
    
56. envlist="$envlist SHMEM_SWAP_BACKOFF CRAY_PORTALS_USE_BLOCKING_POLL XT_SYMMETRIC_HEAP_SIZE"
    
57. fi
    
58. 
    
59. molpro_help () {
    
60. cat << _EOF_
    
61. 
    
62. This help information relates to the shell script only, for details on
    
63. options processed by the Molpro executable please refer to the Molpro
    
64. manual.
    
65. 
    
66. The main purpose of this shell script is to enable launching of the
    
67. Molpro executable for parallel execution by setting up the environment,
    
68. host files etc. It is possible to run the Molpro executable directly
    
69. for serial builds, or launch with mpirun or equivalent for parallel
    
70. builds.
    
71. 
    
72. -h | --help                : print this help information
    
73. --hostfile-format          : override the default hostfile format
    
74. --launcher                 : override the default executable launcher
    
75. --nodefile                 : override the default location of the node file
    
76. -n | --tasks               : specify number of processes
    
77. -N | --task-specification  : specify processes, nodes, threads (see Molpro manual for details)
    
78. -t | --omp-num-threads     : specify number of openmp threads (if enabled)
    
79. --tcgssh                   : for TCGMSG builds, use ssh instead of rsh
    
80. -v                         : verbose output (also passed onto the Molpro executable)
    
81. -x                         : specify a different Molpro executable to run
    
82. *                          : all other options passed on to the main Molpro executable
    
83. 
    
84. _EOF_
    
85. exit 0
    
86. }
    
87. 
    
88. while test "x$1" != x ; do
    
89. case $1 in
    
90.   -h | --help                          ) molpro_help ;;
    
91.   --hostfile-format                    ) shift; HOSTFILE_FORMAT="$1" ;;
    
92.   --launcher                           ) shift; LAUNCHER="$1" ;;
    
93.   --nodefile                           ) shift; nodefile="$1" ;;
    
94.   -n | --tasks                         ) shift; nodelist="$1" ;;
    
95.   -n*                                  ) nodelist="`echo "$1" | sed -e 's/^-n//g'`" ;;
    
96.   -N | --task-specification            ) shift; NODELIST="$1" ;;
    
97.   -t | --omp-num-threads               ) shift; OMP_NUM_THREADS="$1" ;;
    
98.   --tcgssh                             ) TCGRSH="`which ssh`" ;;
    
99.   -v                                   ) verbose=1; MOLPRO_OPTIONS="$MOLPRO_OPTIONS -v";;
    
100.   -x                                   ) shift; exe="$1" ;;
     
101.   *                                    ) MOLPRO_OPTIONS="$MOLPRO_OPTIONS $1" ;;
     
102. esac
     
103. shift
     
104. done
     
105. 
     
106. # add executable directory to PATH for finding mrcc executables
     
107. export PATH="`echo ${exe} | sed -e 's/\/[^\/]*$//g'`:${PATH}"
     
108. 
     
109. if [ "x$LAUNCHER" = x ] ; then
     
110. mode="serial"
     
111. if [ "x$verbose" = x1 ] ; then echo " # SERIAL mode"; fi
     
112. LAUNCHER="$exe"
     
113. else
     
114. mode="parallel"
     
115. if [ "x$verbose" = x1 ] ; then echo " # PARALLEL mode"; fi
     
116. 
     
117. # determine MP_PROCS
     
118. MP_PROCS=1
     
119. if [ "x$nodelist" != x ] ; then
     
120.   MP_PROCS="`echo $nodelist | sed -e 's/\/.*$//g' -e '/:/d'`"
     
121.   tasks_per_node="`echo $nodelist | sed -e 's/^.*\///g' -e 's/^[0-9]*$//g' -e 's/:.*$//g'`"
     
122.   k="`echo $nodelist | sed -e '/:/!d' -e 's/^.*://g'`"
     
123.   if [ "x$verbose" = x1 ] ; then
     
124.    echo " nodelist=$nodelist"
     
125.    echo " first   =$MP_PROCS"
     
126.    echo " second  =$tasks_per_node"
     
127.    echo " third   =$k"
     
128.   fi
     
129.   if [ "x$k" != x ] ; then OMP_NUM_THREADS="$k"; fi
     
130. fi
     
131. XLSMPOPTS="parthds=$OMP_NUM_THREADS"
     
132. if [ "x${tasks_per_node}" = x ] ; then
     
133.   LAUNCHER="`echo $LAUNCHER | sed -e 's/ -npernode %p//'`"
     
134. else
     
135.   MPI_TASKS_PER_NODE="$tasks_per_node"
     
136.   MPI_MAX_CLUSTER_SIZE="$tasks_per_node"
     
137. fi
     
138. 
     
139. # set up & write a hostfile
     
140. if [ "x$HOSTFILE_FORMAT" != x ] ; then
     
141.   HOSTFILE_FORMAT="`echo $HOSTFILE_FORMAT | sed -e 's/%d/$working_dir/g'`"
     
142.   HOSTFILE_FORMAT="`echo $HOSTFILE_FORMAT | sed -e 's/%N/$hostname/g'`"
     
143.   HOSTFILE_FORMAT="`echo $HOSTFILE_FORMAT | sed -e 's/%n/1/g'`"
     
144.   HOSTFILE_FORMAT="`echo $HOSTFILE_FORMAT | sed -e 's/%u/$user/g'`"
     
145.   HOSTFILE_FORMAT="`echo $HOSTFILE_FORMAT | sed -e 's/%x/$exe/g'`"
     
146.   if [ "x$verbose" = x1 ] ; then echo " HOSTFILE_FORMAT: $HOSTFILE_FORMAT"; fi
     
147. 
     
148.   working_dir="`pwd`"
     
149.   rm -f $hostfile
     
150.   if [ -r "$nodefile" ] ; then # get nodes from PBS, this should over ride MP_PROCS etc.
     
151.    user="$USER"
     
152.    nodes_used=0
     
153. # some nodefiles contain other columns, assume node is in first column, nprocs in second
     
154.    cat $nodefile | while read line; do
     
155.     hostname="`echo $line | sed -e 's/ .*$//g'`"
     
156.     count="`echo $line | sed -e 's/^[^ ]* *//g' -e 's/ .*$//g'`"
     
157.     if [ x"$count" = x ] ; then count=1 ; fi
     
158.     while [ $count -gt 0 ]; do
     
159.      count=`expr $count - 1`
     
160.      nodes_used=`expr $nodes_used + 1`
     
161.      if [ "x$nodelist" != x ] ; then
     
162.       if [ $nodes_used -le $MP_PROCS ] ; then
     
163.        eval echo "$HOSTFILE_FORMAT" >> $hostfile
     
164.       fi
     
165.      else
     
166.       eval echo "$HOSTFILE_FORMAT" >> $hostfile
     
167.      fi
     
168.     done
     
169.    done
     
170.    MP_PROCS=`cat "$hostfile" | wc -l`
     
171.   elif [ "x$NODELIST" != x ] ; then # get nodes from -N option
     
172.    hostname="$HOST"
     
173.    user="$USER"
     
174.    NODELIST="`echo $NODELIST | sed -e 's/,/ /g'`"
     
175.    for i in $NODELIST; do
     
176.     eval `echo $i | awk -v RS=: '{if (int($1)==$1) print "count="$1; else print "hostname="$1}'`
     
177.     while [ $count -gt 0 ]; do
     
178.      count=`expr $count - 1`
     
179.      eval echo "$HOSTFILE_FORMAT" >> $hostfile
     
180.     done
     
181.    done
     
182.    MP_PROCS=`cat "$hostfile" | wc -l`
     
183.   else # local machine
     
184.    hostname="$HOST"
     
185.    user="$USER"
     
186.    count=$MP_PROCS
     
187.    > $hostfile
     
188.    while [ $count -gt 0 ]; do
     
189.     count=`expr $count - 1`
     
190.     eval echo "$HOSTFILE_FORMAT" >> $hostfile
     
191.    done
     
192.   fi
     
193. # should sort hostfile somehow with sort on column with node names
     
194.   if [ "x$verbose" = x1 ] ; then echo; cat $hostfile; echo; fi
     
195. # below is needed for tcgmsg, but really this should be treated more generally
     
196.   PROCGRP="$hostfile"
     
197. fi
     
198. 
     
199. LAUNCHER="`echo $LAUNCHER | sed -e 's/%x/$exe/g'`"
     
200. LAUNCHER="`echo $LAUNCHER | sed -e 's/%h/$hostfile/g'`"
     
201. LAUNCHER="`echo $LAUNCHER | sed -e 's/%n/$MP_PROCS/g'`"
     
202. LAUNCHER="`echo $LAUNCHER | sed -e 's/%p/$tasks_per_node/g'`"
     
203. for i in $envlist ; do
     
204.   eval j="$"$i
     
205.   if [ "x${j}" != x ] ; then LAUNCHER="`echo $LAUNCHER | sed -e 's/%e/'$i='
     
206. 
     
207. 
     
208. $i' %e/g'`"; fi
     
209. done
     
210. LAUNCHER="`echo $LAUNCHER | sed -e 's/%e//g'`"
     
211. 
     
212. fi
     
213. 
     
214. for i in $envlist ; do
     
215. eval j="$"$i
     
216. if [ "x${j}" != x ] ; then
     
217.   export $i
     
218.   if [ "x$verbose" = x1 ] ; then echo " export $i='${j}'" ; fi
     
219. else
     
220.   if [ "x$verbose" = x1 ] ; then echo "        $i='${j}'" ; fi
     
221. fi
     
222. done
     
223. 
     
224. if [ "x${OMP_NUM_THREADS}" != x1 ] ; then
     
225. MOLPRO_OPTIONS="${MOLPRO_OPTIONS} -t ${OMP_NUM_THREADS}"
     
226. fi
     
227. 
     
228. LAUNCHER="`eval echo $LAUNCHER` $MOLPRO_OPTIONS"
     
229. if [ "x$verbose" = x1 ] ; then echo "$LAUNCHER" ; fi
     
230. if [ "x$mode" = xserial ] ; then
     
231. exec $LAUNCHER
     
232. else
     
233. echo "${MOLPRO_OPTIONS}" > ${MOLPRO_OPTIONS_FILE}
     
234. if [ x"`uname -s`" = xDarwin ] ; then
     
235.   tt=`lsof -p $|egrep ' 0u *CHR'| sed -e 's/^.*  *//'|grep '/dev/tty'`
     
236.   if [ x"$tt" = x ] ; then
     
237.    eval $LAUNCHER
     
238.    rc=$?
     
239.   else
     
240.    eval $LAUNCHER </dev/null
     
241.    rc=$?
     
242.   fi
     
243. else
     
244.   eval $LAUNCHER
     
245.   rc=$?
     
246. fi
     
247. fi
     
248. 
     
249. if [ "x${LSB_HOSTS}" != x ] && [ "x${LSB_DJOB_HOSTFILE}" = x ]; then rm -f "${nodefile}" ; fi
     
250. rm -f ${hostfile} ${MOLPRO_OPTIONS_FILE}
     
251. exit ${rc}
     

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molpro安装求助