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[求助]
求助 我的脚本运行不了，求高手指点
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我写的脚本如下： #!/bin/bash -x # Two Step RESP script #cp AAadd.dat add.dat espgen -i $1_resp.out -o $1.esp antechamber -fi gout -fo ac -i $1_resp.out -o $1.ac -j $2 > antechamber.out respgen -i $1.ac -o RESP.INPUT1 -a add.dat -f resp1 -n 1 respgen -i $1.ac -o RESP.INPUT2 -a add.dat -f resp2 -n 1 sed '/ioutopt/ a\ qwt = 0.005, ' RESP.INPUT1 > RESP.INPUT1a resp -O -i RESP.INPUT1a -o RESP.OUTPUT1a -q QIN -e $1.esp #resp -O -i RESP.INPUT1 -o RESP.OUTPUT1 -q QIN -e $1.esp resp -O -i RESP.INPUT2 -o RESP.OUTPUT2 -q qout -e $1.esp antechamber -fi ac -fo ac -i $1.ac -o $1_out.ac -c rc -cf qout -at amber -j $2 >> antechamber.out cp RESP.OUTPUT2 $1.respout #tar -czf $1.tgz RESP* $1*.out $1*.ac $1.respout grep "Dipole Moment" RESP.OUTPUT2 grep ' Tot=' $1_resp.out grep ATOM $1_out.ac |cut -c 55-69 > 5k.q cat 5k.q 然后把高斯的输出文件和add.dat文件一并拷贝到一个文件夹里，运行脚本后，出现到结果是： + espgen -i HFO-1234yf00._resp.out -o HFO-1234yf00..esp Cannot open the input file HFO-1234yf00._resp.out, exit+ antechamber -fi gout -fo ac -i HFO-1234yf00._resp.out -o HFO-1234yf00..ac -j Cannot open the input file HFO-1234yf00._resp.out in rgout(), exit + respgen -i HFO-1234yf00..ac -o RESP.INPUT1 -a add.dat -f resp1 -n 1 Cannot open the ac input file: HFO-1234yf00..ac, exit + respgen -i HFO-1234yf00..ac -o RESP.INPUT2 -a add.dat -f resp2 -n 1 Cannot open the ac input file: HFO-1234yf00..ac, exit + sed '/ioutopt/ a\ qwt = 0.005, ' RESP.INPUT1 sed: can't read RESP.INPUT1: No such file or directory + resp -O -i RESP.INPUT1a -o RESP.OUTPUT1a -q QIN -e HFO-1234yf00..esp At line 334 of file resp.f (unit = 5, file = 'RESP.INPUT1a') Fortran runtime error: End of file + resp -O -i RESP.INPUT2 -o RESP.OUTPUT2 -q qout -e HFO-1234yf00..esp Unit 5 Error on OPEN: RESP.INPUT2 + antechamber -fi ac -fo ac -i HFO-1234yf00..ac -o HFO-1234yf00._out.ac -c rc -cf qout -at amber -j Cannot open the ac input file: HFO-1234yf00..ac, exit + cp RESP.OUTPUT2 HFO-1234yf00..respout + grep 'Dipole Moment' RESP.OUTPUT2 + grep ' Tot=' HFO-1234yf00._resp.out grep: HFO-1234yf00._resp.out: No such file or directory + grep ATOM HFO-1234yf00._out.ac + cut -c 55-69 grep: HFO-1234yf00._out.ac: No such file or directory + cat 5k.q zhengxy@zhengxy-ThinkCentre-XXXX:~/src/amber10/HFO-1234yf_resp/pop=mk$ ./one5k.sh HFO-1234yf00 + espgen -i HFO-1234yf00_resp.out -o HFO-1234yf00.esp Cannot open the input file HFO-1234yf00_resp.out, exit+ antechamber -fi gout -fo ac -i HFO-1234yf00_resp.out -o HFO-1234yf00.ac -j Cannot open the input file HFO-1234yf00_resp.out in rgout(), exit + respgen -i HFO-1234yf00.ac -o RESP.INPUT1 -a add.dat -f resp1 -n 1 Cannot open the ac input file: HFO-1234yf00.ac, exit + respgen -i HFO-1234yf00.ac -o RESP.INPUT2 -a add.dat -f resp2 -n 1 Cannot open the ac input file: HFO-1234yf00.ac, exit + sed '/ioutopt/ a\ qwt = 0.005, ' RESP.INPUT1 sed: can't read RESP.INPUT1: No such file or directory + resp -O -i RESP.INPUT1a -o RESP.OUTPUT1a -q QIN -e HFO-1234yf00.esp At line 334 of file resp.f (unit = 5, file = 'RESP.INPUT1a') Fortran runtime error: End of file + resp -O -i RESP.INPUT2 -o RESP.OUTPUT2 -q qout -e HFO-1234yf00.esp Unit 5 Error on OPEN: RESP.INPUT2 + antechamber -fi ac -fo ac -i HFO-1234yf00.ac -o HFO-1234yf00_out.ac -c rc -cf qout -at amber -j Cannot open the ac input file: HFO-1234yf00.ac, exit + cp RESP.OUTPUT2 HFO-1234yf00.respout + grep 'Dipole Moment' RESP.OUTPUT2 + grep ' Tot=' HFO-1234yf00_resp.out grep: HFO-1234yf00_resp.out: No such file or directory + grep ATOM HFO-1234yf00_out.ac + cut -c 55-69 grep: HFO-1234yf00_out.ac: No such file or directory + cat 5k.q 请教下这是什么原因呢，我设置了PATH环境变量，把AMBER的bin路径也加了进来，还是算不出来，小弟菜鸟，求高手指点，不胜感激 另：我到高斯输出文件名是HFO-1234yf00.out [ Last edited by ghcacj on 2011-8-16 at 06:50 ] |
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2楼2011-08-15 22:06:18
