possible FAILURE: check bbmd.1.txt.dif /usr/local/chem/amber23/test/nfe/bbmd 34c34 < 0.06 6.52598358 10.36985638 0.01604936 --- > 0.06 6.52598357 10.36985638 0.01604936 38c38 < 0.06 6.52735201 10.41318035 0.02177921 --- > 0.06 6.52735200 10.41318035 0.02177921 40c40 < 0.07 6.52761809 10.42297015 0.02496900 --- > 0.07 6.52761808 10.42297015 0.02496900 48c48 < 0.08 6.53297417 10.33435241 0.04182203 --- > 0.08 6.53297417 10.33435240 0.04182203 52c52 < 0.09 6.52473477 10.37749096 0.05055240 --- > 0.09 6.52473476 10.37749096 0.05055240 --------------------------------------- possible FAILURE: check mdout.1.dif /usr/local/chem/amber23/test/nfe/bbmd 223c223 < Etot = -8475.078 EKtot = 1815.679 EPtot = -10290.758 --- > Etot = -8475.079 EKtot = 1815.679 EPtot = -10290.758 --------------------------------------- possible FAILURE: check bbmd.2.txt.dif /usr/local/chem/amber23/test/nfe/bbmd 4,28c4,28 < 0. 7.34276657 0.07758030 0. < 0.00 7.34469470 0.07658157 0.00198665 < 0.00 7.34829843 0.07302770 0.00397096 < 0.01 6.48301207 0.26121755 0. < 0.01 6.48817662 0.25705962 0.00199701 < 0.02 6.49124697 0.25511188 0.00399369 < 0.02 6.49159676 0.25259540 0.00599039 < 0.02 6.49102774 0.24618917 0.00797175 < 0.03 6.49273522 0.23698876 0.00990351 < 0.03 6.49699566 0.22942242 0.01179558 < 0.04 6.50161294 0.22534900 0.01369641 < 0.04 6.50588801 0.22202394 0.01558345 < 0.04 7.37253525 0.06694584 0.00584269 < 0.05 7.37169716 0.06715739 0.00784119 < 0.05 7.37141360 0.06924714 0.00983915 < 0.06 7.37097428 0.07147845 0.01183621 < 0.06 7.36968759 0.07238477 0.01383658 < 0.06 7.36798592 0.07242211 0.01583705 < 0.07 7.36739698 0.07225262 0.01783044 < 0.07 7.36870339 0.07177125 0.01981489 < 0.08 7.37091339 0.07021987 0.02178793 < 0.08 7.37256251 0.06846907 0.02375666 < 0.08 7.37266762 0.06799259 0.02574400 < 0.09 7.37073282 0.06937977 0.02775891 < 0.09 7.36759091 0.07132647 0.02976806 --- > 0. 7.34276657 0.07801885 0. > 0.00 7.34469470 0.07701699 0.00198671 > 0.00 7.34829843 0.07346055 0.00397104 > 0.01 6.48301207 0.26130106 0. > 0.01 6.48817662 0.25714391 0.00199700 > 0.02 6.49124697 0.25519644 0.00399367 > 0.02 6.49159676 0.25267948 0.00599038 > 0.02 6.49102774 0.24627200 0.00797177 > 0.03 6.49273522 0.23707009 0.00990356 > 0.03 6.49699566 0.22950271 0.01179564 > 0.04 6.50161294 0.22542944 0.01369649 > 0.04 6.50588801 0.22210584 0.01558356 > 0.04 7.37253525 0.06735151 0.00584266 > 0.05 7.37169716 0.06756015 0.00784117 > 0.05 7.37141360 0.06964851 0.00983921 > 0.06 7.37097428 0.07187976 0.01183637 > 0.06 7.36968759 0.07278721 0.01383680 > 0.06 7.36798592 0.07282669 0.01583732 > 0.07 7.36739698 0.07265922 0.01783073 > 0.07 7.36870339 0.07217798 0.01981520 > 0.08 7.37091339 0.07062490 0.02178820 > 0.08 7.37256251 0.06887246 0.02375686 > 0.08 7.37266762 0.06839539 0.02574420 > 0.09 7.37073282 0.06978266 0.02775921 > 0.09 7.36759091 0.07172961 0.02976851 --------------------------------------- possible FAILURE: check bbmd.3.txt.dif /usr/local/chem/amber23/test/nfe/bbmd 4,20c4,20 < 0. 17.91849478 0.01208808 0. < 0.00 17.87501215 0.01214027 0.00194466 < 0.01 9.17232993 0.08330605 0. < 0.01 9.13831230 0.08350480 0.00195347 < 0.02 9.08814331 0.08262845 0.00359671 < 0.03 9.02936035 0.08058557 0.00458551 < 0.03 9.00519101 0.08168276 0.00600585 < 0.04 9.01209766 0.08488002 0.00816869 < 0.04 18.03643931 0.01181578 0.00207015 < 0.05 17.97214486 0.01166235 0.00509888 < 0.06 17.96629311 0.01158243 0.00714775 < 0.06 18.01223066 0.01158478 0.00831782 < 0.07 18.00530792 0.01159143 0.01049083 < 0.07 17.97391893 0.01156771 0.01292152 < 0.08 17.99222161 0.01156117 0.01472649 < 0.09 18.02436863 0.01150298 0.01571810 < 0.09 18.01916979 0.01140585 0.01793372 --- > 0. 17.91849478 0.01219022 0. > 0.00 17.87501215 0.01224256 0.00194465 > 0.01 9.17232993 0.08330717 0. > 0.01 9.13831230 0.08350589 0.00195347 > 0.02 9.08814331 0.08262954 0.00359671 > 0.03 9.02936035 0.08058669 0.00458551 > 0.03 9.00519101 0.08168390 0.00600585 > 0.04 9.01209766 0.08488113 0.00816869 > 0.04 18.03643931 0.01191822 0.00207013 > 0.05 17.97214486 0.01176497 0.00509884 > 0.06 17.96629311 0.01168668 0.00714769 > 0.06 18.01223066 0.01169239 0.00831774 > 0.07 18.00530792 0.01170138 0.01049074 > 0.07 17.97391893 0.01167930 0.01292140 > 0.08 17.99222161 0.01167441 0.01472636 > 0.09 18.02436863 0.01161776 0.01571796 > 0.09 18.01916979 0.01152287 0.01793356 --------------------------------------- possible FAILURE: check umbrella.1.ncdump.dif /usr/local/chem/amber23/test/nfe/bbmd 2597c2597 < 0.0032618743, 0.0221253962, 0.0316320211, 0.0153879334, --- > 0.0032618743, 0.0221253965, 0.0316320216, 0.0153879336, 2647,2648c2647,2648 < 0., 0.0054932843, 0.0483580943, 0.0731171495, < 0.0371761165, 0.0012211899, 0., 0., --- > 0., 0.0054932843, 0.0483580945, 0.0731171496, > 0.0371761164, 0.0012211899, 0., 0., 2697,2698c2697,2698 < 0., 0., 0.0029914927, 0.0329799151, < 0.0516922078, 0.0269759533, 0.0009012498, 0., --- > 0., 0., 0.0029914927, 0.0329799150, > 0.0516922074, 0.0269759529, 0.0009012498, 0., 2748c2748 < 0.0017562531, 0.0028610328, 0.0015245568, 0.0000548692, --- > 0.0017562530, 0.0028610326, 0.0015245567, 0.0000548692, --------------------------------------- possible FAILURE: check umbrella.2.ncdump.dif /usr/local/chem/amber23/test/nfe/bbmd 828,829c828,829 < 0., 0., 0.0000001432, 0.0000570776, < 0.0001058345, 0.0000621431, 0.0000003362, 0., --- > 0., 0., 0.0000001413, 0.0000570240, > 0.0001058322, 0.0000621955, 0.0000003425, 0., 844,845c844,845 < 0., 0., 0., 0.0001958855, < 0.0088867633, 0.0145783483, 0.0075880006, 0.0000183537, --- > 0., 0., 0., 0.0001945439, > 0.0088797250, 0.0145789030, 0.0075953062, 0.0000187572, 861,862c861,862 < 0.0003566160, 0.0150100117, 0.0243992253, 0.0125725825, < 0.0000283998, 0., 0., 0., --- > 0.0003542128, 0.0149982764, 0.0244002695, 0.0125848213, > 0.0000290316, 0., 0., 0., 877,878c877,878 < 0., 0.0002055092, 0.0080205640, 0.0129086619, < 0.0065778145, 0.0000137080, 0., 0., --- > 0., 0.0002041458, 0.0080143811, 0.0129092816, > 0.0065842964, 0.0000140174, 0., 0., 893,894c893,894 < 0., 0., 0.0000004844, 0.0000073147, < 0.0000097867, 0.0000038679, 0., 0., --- > 0., 0., 0.0000004819, 0.0000073103, > 0.0000097883, 0.0000038729, 0., 0., 942c942 < 0.0000588988, 0.0003752957, 0.0004175382, 0.0001178357, --- > 0.0000580015, 0.0003744402, 0.0004181359, 0.0001189528, 958,959c958,959 < 0., 0.0039814951, 0.0228080496, 0.0245881605, < 0.0064685941, 0., 0., 0., --- > 0., 0.0039282447, 0.0227613959, 0.0246243658, > 0.0065307269, 0., 0., 0., 974,975c974,975 < 0., 0., 0.0064689662, 0.0368359680, < 0.0396355222, 0.0103808366, 0., 0., --- > 0., 0., 0.0063830777, 0.0367611206, > 0.0396939904, 0.0104806461, 0., 0., 990,991c990,991 < 0., 0., 0., 0.0033167476, < 0.0187643321, 0.0201486624, 0.0052513504, 0., --- > 0., 0., 0., 0.0032730579, > 0.0187264812, 0.0201784439, 0.0053018966, 0., --------------------------------------- possible FAILURE: check umbrella.3.ncdump.dif /usr/local/chem/amber23/test/nfe/bbmd 1169,1170c1169,1170 < 0., 0., 0.0004372012, 0.0036261197, < 0.0043188016, 0.0013988800, 0., 0., --- > 0., 0., 0.0004371803, 0.0036260957, > 0.0043188149, 0.0013989100, 0., 0., 1185,1186c1185,1186 < 0., 0., 0., 0.0012426387, < 0.0102922134, 0.0122534161, 0.0039656964, 0., --- > 0., 0., 0., 0.0012425797, > 0.0102921457, 0.0122534538, 0.0039657813, 0., 1202c1202 < 0.0012314884, 0.0102338038, 0.0121925581, 0.0039511012, --- > 0.0012314300, 0.0102337366, 0.0121925955, 0.0039511854, 1218,1219c1218,1219 < 0., 0.0004073704, 0.0034226336, 0.0040876888, < 0.0013306323, 0., 0., 0., --- > 0., 0.0004073510, 0.0034226111, 0.0040877011, > 0.0013306604, 0., 0., 0., 1234,1235c1234,1235 < 0., 0., 0.0000219641, 0.0001857788, < 0.0002222177, 0.0000725440, 0., 0., --- > 0., 0., 0.0000219630, 0.0001857776, > 0.0002222183, 0.0000725456, 0., 0., 2307c2307 < 0.0000021513, 0.0000043839, 0.0000027937, 0.0000000399, --- > 0.0000021485, 0.0000043835, 0.0000027963, 0.0000000405, 2323,2324c2323,2324 < 0., 0.0015004690, 0.0030534882, 0.0019436707, < 0.0000272750, 0., 0., 0., --- > 0., 0.0014985363, 0.0030532444, 0.0019454823, > 0.0000277289, 0., 0., 0., 2339,2340c2339,2340 < 0., 0., 0.0092809574, 0.0188120881, < 0.0119348239, 0.0001589807, 0., 0., --- > 0., 0., 0.0092685418, 0.0188105652, > 0.0119464832, 0.0001618211, 0., 0., 2355,2356c2355,2356 < 0., 0., 0., 0.0131995455, < 0.0267260789, 0.0169402503, 0.0002223678, 0., --- > 0., 0., 0., 0.0131816618, > 0.0267239013, 0.0169570524, 0.0002264310, 0., 2372c2372 < 0.0064924431, 0.0131350755, 0.0083199382, 0.0001079967, --- > 0.0064835471, 0.0131339982, 0.0083282989, 0.0001100075, 2388,2389c2388,2389 < 0., 0.0001314446, 0.0002659524, 0.0001684700, < 0.0000021895, 0., 0., 0., --- > 0., 0.0001312634, 0.0002659304, 0.0001686403, > 0.0000022305, 0., 0., 0., ---------------------------------------