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leon583520

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虫号: 1214865
注册: 2011-02-27
性别: GG

[求助] 求助我的脚本运行不了，求高手指点

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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