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--- > EPB -3305.9472 18.9343 13.3886 102,103c102,103 < G solv -3238.4981 18.9458 13.3967 < TOTAL -22209.0959 20.7614 14.6805 --- > G solv -3238.4646 18.9399 13.3925 > TOTAL -22209.0624 20.7673 14.6847 109c109 < EPB -3330.8514 16.7749 11.8617 --- > EPB -3330.9587 16.9716 12.0007 112,113c112,113 < G solv -3261.8320 16.7782 11.8640 < TOTAL -22129.0486 21.4524 15.1691 --- > G solv -3261.9392 16.9749 12.0031 > TOTAL -22129.1559 21.2557 15.0300 119c119 < EPB -35.6427 0.7251 0.5128 --- > EPB -35.6425 0.7250 0.5127 122,123c122,123 < G solv -32.3630 0.7252 0.5128 < TOTAL -40.8940 2.5242 1.7849 --- > G solv -32.3629 0.7251 0.5127 > TOTAL -40.8938 2.5240 1.7848 129c129 < EPB 60.5134 1.4402 1.0184 --- > EPB 60.6541 1.2377 0.8752 132,133c132,133 < DELTA G solv 55.6968 1.4468 1.0231 < DELTA G binding = -39.1533 +/- 1.8331 1.2962 --- > DELTA G solv 55.8376 1.2454 0.8806 > DELTA G binding = -39.0126 +/- 2.0356 1.4394 143c143 < EPB -3117.8743 24.7574 17.5061 --- > EPB -3117.8429 24.7544 17.5040 146,147c146,147 < G solv -3050.4486 24.7620 17.5093 < TOTAL -22126.5624 20.9106 14.7861 --- > G solv -3050.4172 24.7590 17.5072 > TOTAL -22126.5310 20.9136 14.7882 153c153 < EPB -3142.7956 22.7384 16.0785 --- > EPB -3142.7532 22.7234 16.0679 156,157c156,157 < G solv -3073.8330 22.7411 16.0804 < TOTAL -22046.9596 21.4998 15.2027 --- > G solv -3073.7906 22.7261 16.0698 > TOTAL -22046.9172 21.5149 15.2133 163c163 < EPB -35.6427 0.7251 0.5128 --- > EPB -35.6425 0.7250 0.5127 166,167c166,167 < G solv -32.3630 0.7252 0.5128 < TOTAL -40.8940 2.5242 1.7849 --- > G solv -32.3629 0.7251 0.5127 > TOTAL -40.8938 2.5240 1.7848 173c173 < EPB 60.5639 1.2938 0.9148 --- > EPB 60.5529 1.3060 0.9235 176,177c176,177 < DELTA G solv 55.7474 1.3011 0.9200 < DELTA G binding = -38.7089 +/- 1.9350 1.3683 --- > DELTA G solv 55.7364 1.3133 0.9286 > DELTA G binding = -38.7200 +/- 1.9228 1.3596 180c180 < RESULT OF ALANINE SCANNING: (D231A MUTANT:) DELTA DELTA G binding = 0.4443 +/- 2.6654 --- > RESULT OF ALANINE SCANNING: (D231A MUTANT:) DELTA DELTA G binding = 0.2926 +/- 2.8001 Do you think it safe for running? With my best regard Co On Thu, Nov 24, 2011 at 1:21 PM, Jason Swails <jason.swails.gmail.com>wrote: > These are expected. The end of the log of AT15_Amber11.py says this: > > NOTE: Because PBSA has changed since Amber 11 was released, some > tests are known to fail and others are known to quit in error. These > can be safely ignored. > > Tests that error: Tests in $AMBERHOME/test/sander_pbsa_frc > Run.argasp.min Run.dadt.min Run.dgdc.min > Run.lysasp.min Run.polyALA.min Run.polyAT.min > Run.argasp.min Run.dadt.min Run.dgdc.min > Run.lysasp.min Run.polyALA.min Run.polyAT.min > Run.argasp.min Run.dadt.min Run.dgdc.min > Run.lysasp.min Run.polyALA.min Run.polyAT.min > > Tests that produce possible FAILUREs: > cd sander_pbsa_ipb2 && ./Run.110D.min > cd sander_pbsa_lpb && ./Run.lsolver.min (only some of them fail here) > cd sander_pbsa_tsr && ./Run.tsrb.min > cd sander_pbsa_decres && ./Run.pbsa_decres > mm_pbsa.pl tests 02, 03, and 05 > > HTH, > Jason > > On Wed, Nov 23, 2011 at 4:16 AM, co nguyentruong <nguoithamdo.gmail.com > >wrote: > > > Sorry all, i forgot to attach logs file. > > > > > > On Wed, Nov 23, 2011 at 4:14 PM, co nguyentruong <nguoithamdo.gmail.com > > >wrote: > > > > > Dear > > > > > > we set up serial and parallel of two Amber11 versions in rock 5.4 and > > > compiler is gcc-4-4 and use mpich for parallel installation . The first > > one > > > is version of Amber 11 and AmberTool 1.4 and second one is Amber11 and > > > AmberTool 1.5. Their names are Amber1114 and Amber11_1.5 respectively. > > > However, while almost of tests of Amber1114 got one possible failure, > > > Amber11_1.5 got more possible failures. I attached log file of their > test > > > on our cluster. And some users bothered that my amber set up is not > > > reliable. Should we use these installation for running ? > > > > > > Thank you very much > > > > > > Nguyen Truong Co > > > > > > Institute for Computational Science and Technology > > > > > > Ho Chi Minh City Viet Nam > > > > > > > _______________________________________________ > > AMBER mailing list > > AMBER.ambermd.org > > http://lists.ambermd.org/mailman/listinfo/amber > > > > > > > -- > Jason M. Swails > Quantum Theory Project, > University of Florida > Ph.D. Candidate > 352-392-4032 > _______________________________________________ > AMBER mailing list > AMBER.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber > _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amberReceived on Thu Nov 24 2011 - 05:00:05 PST