cd dmp; ./Run.dmp ./Run.dmp: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd adenine; ./Run.adenine ./Run.adenine: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd cytosine; ./Run.cytosine ./Run.cytosine: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd nonper; ./Run.nonper ./Run.nonper: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd nonper; ./Run.nonper.belly ./Run.nonper.belly: Program error ASSERTion 'ier==0' failed in ew_direct.f at line 409. cd nonper; ./Run.nonper.belly.mask Program error ASSERTion 'ier==0' failed in ew_direct.f at line 409. cd nonper; ./Run.nonper.min ./Run.nonper.min: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd nonper; ./Run.cap ./Run.cap: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd nonper; ./Run.nonper.nocut ./Run.nonper.nocut: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd tip4p; ./Run.tip4p ./Run.tip4p: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd tip5p; ./Run.tip5p ./Run.tip5p: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd 4096wat; ./Run.pure_wat ./Run.pure_wat: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd dhfr; ./Run.dhfr ./Run.dhfr: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd dhfr; ./Run.dhfr.noshake ./Run.dhfr.noshake: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd dhfr; ./Run.dhfr.min ./Run.dhfr.min: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. --------------- cd polarizable_water; ./Run.pol_wat ./Run.pol_wat: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd ubiquitin; ./Run.ubiquitin ./Run.ubiquitin: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd dna_pol; ./Run.dna_pol ./Run.dna_pol: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. ---------------- cd gb2_trx; ./Run.trxox diffing mdout.trxox.save with mdout.trxox possible FAILURE: check mdout.trxox.dif 39c39 < gbbeta = 0.00000, gbgamma = 2.90912, surften = 0.00500 --- > gbbeta = 0.00000, gbgamma = 2.90913, surften = 0.00500 ============================================================== cd trx; ./Run.trx ./Run.trx: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd trx; ./Run.trx.cpln ./Run.trx.cpln: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd cnstph; ./Run.cnstph diffing mdout.save with mdout possible FAILURE: check mdout.dif 45c45 < gbbeta = 0.00000, gbgamma = 2.90912, surften = 0.00500 --- > gbbeta = 0.00000, gbgamma = 2.90913, surften = 0.00500 -------------------- cd pheTI; ./Run.0; ./Run.1; ./Run.p0; ./Run.p1 ./Run.0: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. ./Run.1: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. ./Run.p0: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. ./Run.p1: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd ion_wat; ./Run.ion_wat ./Run.ion_wat: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. cd alp; ./Run.alp ./Run.alp: Program error ASSERTion 'ier == 0' failed in extra_pts.f at line 223. ----------------------- cd LES_noPME; ./Run.LESmd SANDER: LES MD gas phase ./Run.LESmd: Program error ASSERTion 'ier==0' failed in ew_direct.f at line 409. cd LES_noPME; ./Run.LESmd.rdiel SANDER: LES MD gas phase rdiel ./Run.LESmd.rdiel: Program error ASSERTion 'ier==0' failed in ew_direct.f at line 409. cd LES; ./Run.PME_LES Amber 8 ADDLES and SANDER.LES test: addles: diffing output_addles.save with output_addles possible FAILURE: check output_addles.dif 480a481,484 > 27 > 56 > 55 > 16 ---------- sander.LES: ./Run.PME_LES: Program error ASSERTion 'ier==0' failed in ew_direct.f at line 457. cd LES_CUT; ./Run.LES Amber 8 SANDER.LES test, no PME ./Run.LES: Program error ASSERTion 'ier==0' failed in ew_direct.f at line 457. cd LES_TEMP; ./Run.2temp SANDER: LES T coupling ./Run.2temp: Program error ASSERTion 'ier==0' failed in ew_direct.f at line 409. ----------- cd qmmm/standard; ./Run.lysine diffing lysine.out.save with lysine.out possible FAILURE: check lysine.out.dif 71c71 < 10 -2.1110E-1 9.5830E-1 4.1484 CG 8 --- > 10 -2.1110E-1 9.5830E-1 4.1485 CG 8 83c83 < 20 -6.5331E-1 9.8858E-1 2.8940 N 1 --- > 20 -6.5331E-1 9.8859E-1 2.8941 N 1 91c91 < 20 -6.5331E-1 9.8858E-1 2.8940 N 1 --- > 20 -6.5331E-1 9.8859E-1 2.8941 N 1 ------- cd nmode; ./Run.ala-dipeptide NMODE: find normal modes ./Run.ala-dipeptide: Program error ASSERTion 'ier == 0' failed in nmode.f at line 105. ------------ cd ptraj_matrix; ./Run.matrix ptraj: analyze fluctuation matrices diffing 1rrb_vac_distmat.dat.save with 1rrb_vac_distmat.dat PASSED ============================================================== diffing 1rrb_vac_mwcovarmat_evecs.dat.save with 1rrb_vac_mwcovarmat_evecs.dat possible FAILURE: check 1rrb_vac_mwcovarmat_evecs.dat.dif many may different 1,3204d0 < Eigenvector file: MWCOVAR < 3723 3723 < -1.07670 15.53330 4.43060 -0.14670 15.52820 4.14840 -1.26090 < 16.36010 4.93860 -1.66390 15.52690 3.62910 -1.37970 14.35330 < 5.25330 -0.74680 14.35730 6.13090 -2.85680 14.32550 5.66700 < -3.16900 15.23900 6.08590 -3.43750 14.10510 4.82780 -3.12180 -- --- < **** < 1 3.74892 < 0.00237 -0.00485 0.00133 0.00259 -0.00563 0.00178 0.00236 < -0.00343 -0.00059 0.00428 -0.00396 -0.00022 -0.00124 -0.00288 < 0.00297 -0.00238 -0.00350 0.00398 -0.00311 -0.00024 0.00215 < -0.00206 0.00053 0.00143 -0.00337 0.00078 0.00130 -0.00785 < -0.00095 -0.00097 -0.00936 0.00136 0.00578 -0.00985 -0.00573 < -0.00848 -0.01196 -0.00732 -0.00996 -0.01005 -0.00943 -0.01272 --------- ============================================================== cd pbsa_trx; ./Run.trxox.min diffing mdout.trxox.min.save with mdout.trxox.min possible FAILURE: check mdout.trxox.min.dif 59c59 < Reaction field energy -1919.90348 --- > Reaction field energy -821.64465 61c61 < 1 4.6176E+3 2.2342E+1 1.2386E+2 CA 1102 --- > 1 6.8142E+3 2.2342E+1 1.2386E+2 H 1102 63c63 < VDWAALS = 0.0000 EEL = -1919.9035 ERF = -1919.9035 --- > VDWAALS = 0.0000 EEL = -821.6446 ERF = -821.6446 68c68 < 1 4.6176E+3 2.2342E+1 1.2386E+2 CA 1102 --- > 1 6.8142E+3 2.2342E+1 1.2386E+2 H 1102 70c70 < VDWAALS = 0.0000 EEL = -1919.9035 ERF = -1919.9035 --- > VDWAALS = 0.0000 EEL = -821.6446 ERF = -821.6446 ============================================================== cd pbsa_dmp; ./Run.dmp.min diffing mdout.dmp.min.save with mdout.dmp.min possible FAILURE: check mdout.dmp.min.dif 60c60 < Reaction field energy -77.55309 --- > Reaction field energy -106.47671 62c62 < 1 5.9005E+2 2.4154E+2 8.2881E+2 C2 1 --- > 1 5.3220E+2 2.4154E+2 8.2881E+2 C2 1 64c64 < VDWAALS = 0.0000 EEL = -77.5531 ERF = -77.5531 --- > VDWAALS = 0.0000 EEL = -106.4767 ERF = -106.4767 69c69 < 1 5.9005E+2 2.4154E+2 8.2881E+2 C2 1 --- > 1 5.3220E+2 2.4154E+2 8.2881E+2 C2 1 71c71 < VDWAALS = 0.0000 EEL = -77.5531 ERF = -77.5531 --- > VDWAALS = 0.0000 EEL = -106.4767 ERF = -106.4767 ============================================================== cd pbsa_ion; ./Run.ion.min diffing mdout.ion.min.save with mdout.ion.min possible FAILURE: check mdout.ion.min.dif 60c60 < Reaction field energy -100.45392 --- > Reaction field energy -104.40438 62c62 < 1 -2.0025E+2 0.0000 0.0000 Na+ 1 --- > 1 -2.0815E+2 0.0000 0.0000 Na+ 1 64c64 < VDWAALS = 0.0000 EEL = -100.4539 ERF = -100.4539 --- > VDWAALS = 0.0000 EEL = -104.4044 ERF = -104.4044 68c68 < 1 -2.0025E+2 0.0000 0.0000 Na+ 1 --- > 1 -2.0815E+2 0.0000 0.0000 Na+ 1 70c70 < VDWAALS = 0.0000 EEL = -100.4539 ERF = -100.4539 --- > VDWAALS = 0.0000 EEL = -104.4044 ERF = -104.4044 ============================================================== cd pbsa_pgb; ./Run.pbpgb.min diffing mdout.pbpgb.min.save with mdout.pbpgb.min possible FAILURE: check mdout.pbpgb.min.dif 59c59 < Reaction field energy -994.30542 --- > Reaction field energy -1152.79508 61c61 < 1 1.6182E+3 4.2038 2.8914E+1 N 550 --- > 1 1.3012E+3 4.2038 2.8914E+1 HC 550 63c63 < VDWAALS = 0.0000 EEL = -994.3054 ERF = -994.3054 --- > VDWAALS = 0.0000 EEL = -1152.7951 ERF = -1152.7951 68c68 < 1 1.6182E+3 4.2038 2.8914E+1 N 550 --- > 1 1.3012E+3 4.2038 2.8914E+1 HC 550 70c70 < VDWAALS = 0.0000 EEL = -994.3054 ERF = -994.3054 --- > VDWAALS = 0.0000 EEL = -1152.7951 ERF = -1152.7951 ==============================================================