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--- > gbalphaP = 1.00000, gbbetaP = 0.80000, gbgammaP = 4.85000 These are due to a released AmberTools23 with updated gb8 defaults in the code and the tests, but Amber22 pmemd does not have an update that corrects its defaults, so when the AmberTools23 test case is run with Amber22 pmemd failures occur. Shouldn't we release an update so the tests pass (see below) and to be consistent with the manual; it is probably just this: git diff c50f15d9ec80edc3e8e4fd2ee2b7186a3cc8ab57 6fdfc2427cbcab5e7e143015c6b083cf03271c83 src/pmemd/src/mdin_ctrl_dat.F90 On Sat, May 06, 2023 at 05:11:13PM -0400, David A Case via AMBER wrote: > On Fri, May 05, 2023, Francesco Trozzi via AMBER wrote: > > > >I am currently installing Amber 22 on an Ubuntu machine. > >During testing of the serial CPU version and serial CUDA version I > >encountered the following possible failures (link to the diff and log > >files > > These are pretty innocuous errors. The ones marked "ignored" are known to > us, but we don't think they involve any real problems. The two others > involve a change in defaults (which somehow slipped by our checks) and a > roundoff error. make[2]: Leaving directory `/amber/gnu/11.2/mvapich2/2.3/22/test' 162 file comparisons passed 7 file comparisons failed (2 of which can be ignored) 0 tests experienced errors possible FAILURE: check mdout.trxox.dif /amber/gnu/11.2/mvapich2/2.3/22/test/gb8_trx 45c45 < gbalphaP = 0.41836, gbbetaP = 0.29005, gbgammaP = 0.10642 --- > gbalphaP = 1.00000, gbbetaP = 0.80000, gbgammaP = 4.85000 --------------------------------------- possible FAILURE: check mdout.trxox_md.dif /amber/gnu/11.2/mvapich2/2.3/22/test/gb8_trx 47c47 < gbalphaP = 0.41836, gbbetaP = 0.29005, gbgammaP = 0.10642 --- > gbalphaP = 1.00000, gbbetaP = 0.80000, gbgammaP = 4.85000 --------------------------------------- possible FAILURE: check mdout.trxox_md.dif /amber/gnu/11.2/mvapich2/2.3/22/test/gb8_trx 47c47 < gbalphaP = 0.41836, gbbetaP = 0.29005, gbgammaP = 0.10642 --- > gbalphaP = 1.00000, gbbetaP = 0.80000, gbgammaP = 4.85000 --------------------------------------- possible FAILURE: check mdout.1hji_md.dif /amber/gnu/11.2/mvapich2/2.3/22/test/gbneck2nu/1hji 51c51 < gbalphaP = 0.41836, gbbetaP = 0.29005, gbgammaP = 0.10642 --- > gbalphaP = 1.00000, gbbetaP = 0.80000, gbgammaP = 4.85000 --------------------------------------- possible FAILURE: check mdout.3p4a.dif /amber/gnu/11.2/mvapich2/2.3/22/test/gbneck2nu/modified_nu/3p4a 52c52 < gbalphaP = 0.41836, gbbetaP = 0.29005, gbgammaP = 0.10642 --- > gbalphaP = 1.00000, gbbetaP = 0.80000, gbgammaP = 4.85000 --------------------------------------- possible FAILURE: (ignored) check mdout.dif /amber/gnu/11.2/mvapich2/2.3/22/test/phmd/implicit 139c139 < gbalphaP = 0.41836, gbbetaP = 0.29005, gbgammaP = 0.10642 --- > gbalphaP = 1.00000, gbbetaP = 0.80000, gbgammaP = 4.85000 --------------------------------------- scott _______________________________________________ AMBER-Developers mailing list AMBER-Developers.ambermd.org http://lists.ambermd.org/mailman/listinfo/amber-developersReceived on Fri May 26 2023 - 11:30:02 PDT