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标题: gamess编译结果不通过 [打印本页]

作者
Author: 扯淡夜夜夜 时间: 2017-7-17 16:43
标题: gamess编译结果不通过
请问，编译总是不通过，出现下面的检测结果：

[root@localhost standard]# ./checktst
Checking the results of your sample GAMESS calculations,
the output files (exam??.log) will be taken from .
Only 0 out of 47 examples terminated normally.
Please check carefully each of the following runs:
./exam01.log
./exam02.log
./exam03.log
./exam04.log
./exam05.log
./exam06.log
./exam07.log
./exam08.log
./exam09.log
./exam10.log
./exam11.log
./exam12.log
./exam13.log
./exam14.log
./exam15.log
./exam16.log
./exam17.log
./exam18.log
./exam19.log
./exam20.log
./exam21.log
./exam22.log
./exam23.log
./exam24.log
./exam25.log
./exam26.log
./exam27.log
./exam28.log
./exam29.log
./exam30.log
./exam31.log
./exam32.log
./exam33.log
./exam34.log
./exam35.log
./exam36.log
./exam37.log
./exam38.log
./exam39.log
./exam40.log
./exam41.log
./exam42.log
./exam43.log
./exam44.log
./exam45.log
./exam46.log
./exam47.log
which did not completely finish.
exam01: Eerr=3.7e+01 Gerr=4.0e-07.                                  !!FAILED.
exam02: Eerr=3.7e+01 Gerr=2.8e-02 Serr=2.0e+00 Lerr=3.1e+01+2.5e+01. !!FAILED.
exam03: sed: -e expression #1, char 3: invalid usage of line address 0
Eerr=3.7e+01 Gerr=2.8e-02 Derr=2.5e-02.                      !!FAILED.
exam04: sed: -e expression #1, char 3: invalid usage of line address 0
sed: -e expression #1, char 3: invalid usage of line address 0
Eerr=3.7e+01 Gerr=2.0e-02 Oerr=6.4e-01 Derr=1.2e+00.          !!FAILED.
exam05: sed: -e expression #1, char 3: invalid usage of line address 0
Eerr=3.8e+01 Gerr=3.2e-02 Derr=6.9e-01.                      !!FAILED.
exam06: Eerr=3.7e+01 Gerr=1.2e-06.                                  !!FAILED.
exam07: sed: -e expression #1, char 3: invalid usage of line address 0
Eerr=4.1e+02 Gerr=2.4e-02 Derr=2.5e+00.                      !!FAILED.
exam08: sed: -e expression #1, char 3: invalid usage of line address 0
Eerr=7.6e+01 Gerr=1.7e-02 Derr=2.3e+00.                      !!FAILED.
exam09: Eerr=7.6e+01.                                                 !!FAILED.
exam10: Eerr=7.5e+01 Werr=2.2e+03 Ierr=1.7e-01 Perr=4.0e-01.          !!FAILED.
exam11: Eerr=9.2e+01 Rerr=9.0e-01.                                  !!FAILED.
exam12: Eerr=7.7e+01 Gerr=7.0e-07.                                  !!FAILED.
exam13: sed: -e expression #1, char 3: invalid usage of line address 0
sed: -e expression #1, char 3: invalid usage of line address 0
Eerr=7.6e+01 Gerr=4.3e-02 Derr=1.3e+00.                      !!FAILED.
exam14: Eerr=7.5e+01+7.4e+01 Derr=3.9e-01+3.7e-01.                   !!FAILED.
exam15: Eerr=7.6e+01.                                                 !!FAILED.
exam16: Eerr=2.9e+02.                                                 !!FAILED.
exam17: Eerr=3.8e+01 Werr=1.2e+03 Ierr=1.3e-01 Perr=5.3e-01.          !!FAILED.
exam18: Eerr=1.3e+01 Werr=9.1e+02.                                  !!FAILED.
exam19: Eerr=1.5e+04+1.5e+04.                                        !!FAILED.
exam20: Eerr=1.1e+01 Xerr=3.7e-02.                                  !!FAILED.
exam21: Eerr=3.9e+01 Werr=9.9e+02 Ierr=4.5e+00 Perr=2.0e+00.          !!FAILED.
exam22: sed: -e expression #1, char 3: invalid usage of line address 0
Eerr=9.4e+01 Gerr=3.4e-03 Derr=2.1e+00.                      !!FAILED.
exam23: Herr=2.8e+00 Gerr=1.9e-05.                                  !!FAILED.
exam24: Eerr=7.5e+01 Gerr=3.3e-02 Derr=3.7e-02.                      !!FAILED.
exam25: Eerr=4.9e+01 Gerr=2.1e-05.                                  !!FAILED.
exam26: Eerr=4.2e+02 Lerr=2.8e+01.                                  !!FAILED.
exam27: sed: -e expression #1, char 3: invalid usage of line address 0
sed: -e expression #1, char 3: invalid usage of line address 0
Eerr=9.1e+00 Verr=2.9e-02.                                  !!FAILED.
exam28: Eerr=9.0e+00.                                                 !!FAILED.
exam29: Eerr=2.3e+02.                                                 !!FAILED.
exam30: Eerr=1.7e+02 Gerr=8.2e-03.                                  !!FAILED.
exam31: Eerr=1.2e+02 Gerr=3.3e-06 Ierr=7.9e-03.                      !!FAILED.
exam32: Eerr=1.3e+02 Terr=1.4e-02.                                  !!FAILED.
exam33: Eerr=9.3e+01 Gerr=4.5e-02.                                  !!FAILED.
exam34: Eerr=1.1e+02 Gerr=2.6e-02.                                  !!FAILED.
exam35: Eerr=2.3e+03.                                                 !!FAILED.
exam36: Eerr=7.8e+01 Werr=3.2e+02 Ierr=1.1e+00.                      !!FAILED.
exam37: Eerr=2.2e+02 Gerr=2.7e-02.                                  !!FAILED.
exam38: Eerr=1.2e+02 Gerr=1.0e-07.                                  !!FAILED.
exam39: RIerr=-1.2e+02 HRIerr=-9.8e+02.                               Passed.
exam40: E1err=3.9e+01 E2err=3.9e+01 RMSerr=4.0e-06                   !!FAILED.
exam41: EXCerr=-8.5e+00 eV, Gerr=1.1e-01, OSCerr=9.3e-02.             !!FAILED.
exam42: Eerr=9.2e+01 Gerr=2.7e-02.                                  !!FAILED.
exam43: HEATerr=1.8e+01 kcal/mol.                                     !!FAILED.
exam44: SCFerr=6.0e+02 MP2err=6.0e+02.                               !!FAILED.
exam45: Eerr=3.9e+01 B1err=0.0e+00 A1err=-4.8e+00.                   !!FAILED.
exam46: B1err=5.6e+01 A1err=5.6e+01.                                  !!FAILED.
exam47: Serr=4.6e+02 Perr=4.6e+02.                                  !!FAILED.
Only 0 out of 47 examples terminated normally.
46 job(s) got incorrect numerical results. Please examine why.

作者
Author: sobereva 时间: 2017-7-17 16:51
你干脆拿你自己要算的任务，用你自己的GAMESS-US和别人的GAMESS-US都跑一下，然后仔细对照一下输出文件，看有没有什么明显分歧
你也可以上传几个exam??.log文件便于网友对比

作者
Author: 扯淡夜夜夜 时间: 2017-7-17 16:52

sobereva 发表于 2017-7-17 16:51
你干脆拿你自己要算的任务，用你自己的GAMESS-US和别人的GAMESS-US都跑一下，然后仔细对照一下输出文件，看 ...

好的，谢谢

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