大家帮我看看测试结果好吗？

历史的留言

我在ubuntn12.04下面安装amber12, 安装的是并行。安装完成进行测试，测试结果见下，大家根据测试结果判断一下，哪些模块和功能会受影响？谢谢。

测试结果如下：

Finished serial test suite for Amber 12 at 2014年 06月 14日 星期六 02:20:56 CST.

438 file comparisons passed
26 file comparisons failed
25 tests experienced errors

Summary of AmberTools serial tests:

573 file comparisons passed
3 file comparisons failed
0 tests experienced errors

==============================================================
cd sander_pbsa_dmp    && ./Run.dmp.min
diffing mdout.dmp.min.save with mdout.dmp.min
possible FAILURE:  check mdout.dmp.min.dif
==============================================================
cd sander_pbsa_ipb2   && ./Run.110D.min
diffing mdout.110D.min.save with mdout.110D.min
possible FAILURE:  check mdout.110D.min.dif
==============================================================
cd sander_pbsa_delphi && ./Run.1az6.min
diffing mdout.1az6.min.save with mdout.1az6.min
possible FAILURE:  check mdout.1az6.min.dif
==============================================================
cd sander_pbsa_lpb    && ./Run.lsolver.min
bcoption=5 solvopt=1
diffing out.save/mdout.min_bc5_solv1.save with mdout.min_bc5_solv1
possible FAILURE:  check mdout.min_bc5_solv1.dif
==============================================================
bcoption=6 solvopt=1
diffing out.save/mdout.min_bc6_solv1.save with mdout.min_bc6_solv1
possible FAILURE:  check mdout.min_bc6_solv1.dif
==============================================================
cd sander_pbsa_tsr    && ./Run.tsrb.min
diffing mdout.tsrb.min.save with mdout.tsrb.min
possible FAILURE:  check mdout.tsrb.min.dif
dbf_0.dadt
checking dadt force
FAILED: dadt force
dbf_0.dgdc
checking dgdc force
FAILED: dgdc force
dbf_0.polyALA
checking polyALA force
FAILED: polyALA force
dbf_0.polyAT
checking polyAT force
FAILED: polyAT force
dbf_1.dgdc
checking dgdc force
FAILED: dgdc force
FAILED: polyALA force
dbf_1.polyAT
checking polyAT force
FAILED: polyAT force
dbf_2.argasp
checking argasp force
FAILED: argasp force
dbf_2.dadt
checking dadt force
FAILED: dadt force
dbf_2.dgdc
checking dgdc force
FAILED: dgdc force
dbf_2.lysasp
checking lysasp force
FAILED: lysasp force
dbf_2.polyALA
checking polyALA force
FAILED: polyALA force
dbf_2.polyAT
checking polyAT force
FAILED: polyAT force
cd sander_pbsa_decres && ./Run.pbsa_decres
diffing mdout.pbsa_decres.save with mdout.pbsa_decres
possible FAILURE:  check mdout.pbsa_decres.dif
==============================================================
cd sander_pbsa_decpw  && ./Run.pbsa_decpw
diffing mdout.pbsa_decpw.save with mdout.pbsa_decpw
possible FAILURE:  check mdout.pbsa_decpw.dif
==============================================================
cd sander_pbsa_ligand && ./Run
diffing mdout.lig.min.save with mdout.lig.min
possible FAILURE:  check mdout.lig.min.dif
==============================================================
cd sander_pbsa_imin5  && ./Run.min
diffing minout.save with minout
possible FAILURE:  check minout.dif
==============================================================
CALCULATING TEST: 02_MMPBSA_Stability
CHECKING IN TEST: 02_MMPBSA_Stability
diffing /home/zxt/Amber12/src/mm_pbsa/Examples/02_MMPBSA_Stability/test_statistics.out.save with /home/zxt/Amber12/src/mm_pbsa/Examples/02_MMPBSA_Stability/test_statistics.out
possible FAILURE:  check /home/zxt/Amber12/src/mm_pbsa/Examples/02_MMPBSA_Stability/test_statistics.out.dif
==============================================================
CALCULATING TEST: 03_MMPBSA_Binding
CHECKING IN TEST: 03_MMPBSA_Binding
diffing /home/zxt/Amber12/src/mm_pbsa/Examples/03_MMPBSA_Binding/test_statistics.out.save with /home/zxt/Amber12/src/mm_pbsa/Examples/03_MMPBSA_Binding/test_statistics.out
possible FAILURE:  check /home/zxt/Amber12/src/mm_pbsa/Examples/03_MMPBSA_Binding/test_statistics.out.dif
==============================================================
CALCULATING TEST: 05_MMPBSA_Decomp_Residue
CHECKING IN TEST: 05_MMPBSA_Decomp_Residue
diffing /home/zxt/Amber12/src/mm_pbsa/Examples/05_MMPBSA_Decomp_Residue/test_statistics.out.save with /home/zxt/Amber12/src/mm_pbsa/Examples/05_MMPBSA_Decomp_Residue/test_statistics.out
possible FAILURE:  check /home/zxt/Amber12/src/mm_pbsa/Examples/05_MMPBSA_Decomp_Residue/test_statistics.out.dif
==============================================================
cd qmmm_EXTERN/pure_QM_MD_GAUSSIAN && ./Run.h2o.blyp_sto-3g
GAUSSIAN will run on 1 CPU core
(environment variable GAU_NCPUS not set)
diffing h2o.blyp_sto-3g.out.save with h2o.blyp_sto-3g.out
PASSED
==============================================================
diffing FINAL_RESULTS_MMPBSA.dat.save with FINAL_RESULTS_MMPBSA.dat
possible FAILURE:  check FINAL_RESULTS_MMPBSA.dat.dif
==============================================================
cd 05_Pairwise_Decomp && ./Run.Pairwise
diffing FINAL_RESULTS_MMPBSA.dat.save with FINAL_RESULTS_MMPBSA.dat
possible FAILURE:  check FINAL_RESULTS_MMPBSA.dat.dif
==============================================================
cd 10_QM_MMGBSA && ./Run.QMMMGBSA
diffing FINAL_RESULTS_MMPBSA.dat.save with FINAL_RESULTS_MMPBSA.dat
possible FAILURE:  check FINAL_RESULTS_MMPBSA.dat.dif

墨竹晓风

你这个安装的是串行。不是并行。问题不大，可以正常用。

历史的留言

墨竹晓风 发表于 2014-6-15 10:16

                               
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你这个安装的是串行。不是并行。问题不大，可以正常用。

噢，谢谢。