X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMD%2FBerendsen%2Fff_1l2y%2Ffort.2;fp=examples%2Funres%2Fnew%2FMD%2FBerendsen%2Fff_1l2y%2Ffort.2;h=0000000000000000000000000000000000000000;hp=82b8f85d465cd5b5e6546489300b040b72b157be;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/MD/Berendsen/ff_1l2y/fort.2 b/examples/unres/new/MD/Berendsen/ff_1l2y/fort.2 deleted file mode 100644 index 82b8f85..0000000 --- a/examples/unres/new/MD/Berendsen/ff_1l2y/fort.2 +++ /dev/null @@ -1,1136 +0,0 @@ - Start reading THETA_PDB - End reading THETA_PDB -====================MD calculation start==================== -Momenta zeroed out, time 199.80 -Momenta zeroed out, time 399.80 -Momenta zeroed out, time 599.80 -Momenta zeroed out, time 799.80 -Momenta zeroed out, time 999.80 -Momenta zeroed out, time 1199.80 -Momenta zeroed out, time 1399.80 -Momenta zeroed out, time 1599.80 -Momenta zeroed out, time 1799.80 -Velocities reset to random values, time 1999.80 -Momenta zeroed out, time 1999.80 -Momenta zeroed out, time 2199.80 -Momenta zeroed out, time 2399.80 -Momenta zeroed out, time 2599.80 -Momenta zeroed out, time 2799.80 -Momenta zeroed out, time 2999.80 -Momenta zeroed out, time 3199.80 -Momenta zeroed out, time 3399.80 -Momenta zeroed out, time 3599.80 -Momenta zeroed out, time 3799.80 -Velocities reset to random values, time 3999.80 -Momenta zeroed out, time 3999.80 -Momenta zeroed out, time 4199.80 -Momenta zeroed out, time 4399.80 -Momenta zeroed out, time 4599.80 -Momenta zeroed out, time 4799.80 -Momenta zeroed out, time 4999.80 -Momenta zeroed out, time 5199.80 -Momenta zeroed out, time 5399.80 -Momenta zeroed out, time 5599.80 -Momenta zeroed out, time 5799.80 -Velocities reset to random values, time 5999.80 -Momenta zeroed out, time 5999.80 -Momenta zeroed out, time 6199.80 -Momenta zeroed out, time 6399.80 -Momenta zeroed out, time 6599.80 -Momenta zeroed out, time 6799.80 -Momenta zeroed out, time 6999.80 -Momenta zeroed out, time 7199.80 -Momenta zeroed out, time 7399.80 -Momenta zeroed out, time 7599.80 -Momenta zeroed out, time 7799.80 -Velocities reset to random values, time 7999.80 -Momenta zeroed out, time 7999.80 -Momenta zeroed out, time 8199.80 -Momenta zeroed out, time 8399.80 -Momenta zeroed out, time 8599.80 -Momenta zeroed out, time 8799.80 -Momenta zeroed out, time 8999.80 -Momenta zeroed out, time 9199.80 -Momenta zeroed out, time 9399.80 -Momenta zeroed out, time 9599.80 -Momenta zeroed out, time 9799.80 -Velocities reset to random values, time 9999.80 -Momenta zeroed out, time 9999.80 -Momenta zeroed out, time 10199.80 -Momenta zeroed out, time 10399.80 -Momenta zeroed out, time 10599.80 -Momenta zeroed out, time 10799.80 -Momenta zeroed out, time 10999.80 -Momenta zeroed out, time 11199.80 -Momenta zeroed out, time 11399.80 -Momenta zeroed out, time 11599.80 -Momenta zeroed out, time 11799.80 -Velocities reset to random values, time 11999.80 -Momenta zeroed out, time 11999.80 -Momenta zeroed out, time 12199.80 -Momenta zeroed out, time 12399.80 -Momenta zeroed out, time 12599.80 -Momenta zeroed out, time 12799.80 -Momenta zeroed out, time 12999.80 -Momenta zeroed out, time 13199.80 -Momenta zeroed out, time 13399.80 -Momenta zeroed out, time 13599.80 -Momenta zeroed out, time 13799.80 -Velocities reset to random values, time 13999.80 -Momenta zeroed out, time 13999.80 -Momenta zeroed out, time 14199.80 -Momenta zeroed out, time 14399.80 -Momenta zeroed out, time 14599.80 -Momenta zeroed out, time 14799.80 -Momenta zeroed out, time 14999.80 -Momenta zeroed out, time 15199.80 -Momenta zeroed out, time 15399.80 -Momenta zeroed out, time 15599.80 -Momenta zeroed out, time 15799.80 -Velocities reset to random values, time 15999.80 -Momenta zeroed out, time 15999.80 -Momenta zeroed out, time 16199.80 -Momenta zeroed out, time 16399.80 -Momenta zeroed out, time 16599.80 -Momenta zeroed out, time 16799.80 -Momenta zeroed out, time 16999.80 -Momenta zeroed out, time 17199.80 -Momenta zeroed out, time 17399.80 -Momenta zeroed out, time 17599.80 -Momenta zeroed out, time 17799.80 -Velocities reset to random values, time 17999.80 -Momenta zeroed out, time 17999.80 -Momenta zeroed out, time 18199.80 -Momenta zeroed out, time 18399.80 -Momenta zeroed out, time 18599.80 -Momenta zeroed out, time 18799.80 -Momenta zeroed out, time 18999.80 -Momenta zeroed out, time 19199.80 -Momenta zeroed out, time 19399.80 -Momenta zeroed out, time 19599.80 -Momenta zeroed out, time 19799.80 -Velocities reset to random values, time 19999.80 -Momenta zeroed out, time 19999.80 -Momenta zeroed out, time 20199.80 -Momenta zeroed out, time 20399.80 -Momenta zeroed out, time 20599.80 -Momenta zeroed out, time 20799.80 -Momenta zeroed out, time 20999.80 -Momenta zeroed out, time 21199.80 -Momenta zeroed out, time 21399.80 -Momenta zeroed out, time 21599.80 -Momenta zeroed out, time 21799.80 -Velocities reset to random values, time 21999.80 -Momenta zeroed out, time 21999.80 -Momenta zeroed out, time 22199.80 -Momenta zeroed out, time 22399.80 -Momenta zeroed out, time 22599.80 -Momenta zeroed out, time 22799.80 -Momenta zeroed out, time 22999.80 -Momenta zeroed out, time 23199.80 -Momenta zeroed out, time 23399.80 -Momenta zeroed out, time 23599.80 -Momenta zeroed out, time 23799.80 -Velocities reset to random values, time 23999.80 -Momenta zeroed out, time 23999.80 -Momenta zeroed out, time 24199.80 -Momenta zeroed out, time 24399.80 -Momenta zeroed out, time 24599.80 -Momenta zeroed out, time 24799.80 -Momenta zeroed out, time 24999.80 -Momenta zeroed out, time 25199.80 -Momenta zeroed out, time 25399.80 -Momenta zeroed out, time 25599.80 -Momenta zeroed out, time 25799.80 -Velocities reset to random values, time 25999.80 -Momenta zeroed out, time 25999.80 -Momenta zeroed out, time 26199.80 -Momenta zeroed out, time 26399.80 -Momenta zeroed out, time 26599.80 -Momenta zeroed out, time 26799.80 -Momenta zeroed out, time 26999.80 -Momenta zeroed out, time 27199.80 -Momenta zeroed out, time 27399.80 -Momenta zeroed out, time 27599.80 -Momenta zeroed out, time 27799.80 -Velocities reset to random values, time 27999.80 -Momenta zeroed out, time 27999.80 -Momenta zeroed out, time 28199.80 -Momenta zeroed out, time 28399.80 -Momenta zeroed out, time 28599.80 -Momenta zeroed out, time 28799.80 -Momenta zeroed out, time 28999.80 -Momenta zeroed out, time 29199.80 -Momenta zeroed out, time 29399.80 -Momenta zeroed out, time 29599.80 -Momenta zeroed out, time 29799.80 -Velocities reset to random values, time 29999.80 -Momenta zeroed out, time 29999.80 -Momenta zeroed out, time 30199.80 -Momenta zeroed out, time 30399.80 -Momenta zeroed out, time 30599.80 -Momenta zeroed out, time 30799.80 -Momenta zeroed out, time 30999.80 -Momenta zeroed out, time 31199.80 -Momenta zeroed out, time 31399.80 -Momenta zeroed out, time 31599.80 -Momenta zeroed out, time 31799.80 -Velocities reset to random values, time 31999.80 -Momenta zeroed out, time 31999.80 -Momenta zeroed out, time 32199.80 -Momenta zeroed out, time 32399.80 -Momenta zeroed out, time 32599.80 -Momenta zeroed out, time 32799.80 -Momenta zeroed out, time 32999.80 -Momenta zeroed out, time 33199.80 -Momenta zeroed out, time 33399.80 -Momenta zeroed out, time 33599.80 -Momenta zeroed out, time 33799.80 -Velocities reset to random values, time 33999.80 -Momenta zeroed out, time 33999.80 -Momenta zeroed out, time 34199.80 -Momenta zeroed out, time 34399.80 -Momenta zeroed out, time 34599.80 -Momenta zeroed out, time 34799.80 -Momenta zeroed out, time 34999.80 -Momenta zeroed out, time 35199.80 -Momenta zeroed out, time 35399.80 -Momenta zeroed out, time 35599.80 -Momenta zeroed out, time 35799.80 -Velocities reset to random values, time 35999.80 -Momenta zeroed out, time 35999.80 -Momenta zeroed out, time 36199.80 -Momenta zeroed out, time 36399.80 -Momenta zeroed out, time 36599.80 -Momenta zeroed out, time 36799.80 -Momenta zeroed out, time 36999.80 -Momenta zeroed out, time 37199.80 -Momenta zeroed out, time 37399.80 -Momenta zeroed out, time 37599.80 -Momenta zeroed out, time 37799.80 -Velocities reset to random values, time 37999.80 -Momenta zeroed out, time 37999.80 -Momenta zeroed out, time 38199.80 -Momenta zeroed out, time 38399.80 -Momenta zeroed out, time 38599.80 -Momenta zeroed out, time 38799.80 -Momenta zeroed out, time 38999.80 -Momenta zeroed out, time 39199.80 -Momenta zeroed out, time 39399.80 -Momenta zeroed out, time 39599.80 -Momenta zeroed out, time 39799.80 -Velocities reset to random values, time 39999.80 -Momenta zeroed out, time 39999.80 -Momenta zeroed out, time 40199.80 -Momenta zeroed out, time 40399.80 -Momenta zeroed out, time 40599.80 -Momenta zeroed out, time 40799.80 -Momenta zeroed out, time 40999.80 -Momenta zeroed out, time 41199.80 -Momenta zeroed out, time 41399.80 -Momenta zeroed out, time 41599.80 -Momenta zeroed out, time 41799.80 -Velocities reset to random values, time 41999.80 -Momenta zeroed out, time 41999.80 -Momenta zeroed out, time 42199.80 -Momenta zeroed out, time 42399.80 -Momenta zeroed out, time 42599.80 -Momenta zeroed out, time 42799.80 -Momenta zeroed out, time 42999.80 -Momenta zeroed out, time 43199.80 -Momenta zeroed out, time 43399.80 -Momenta zeroed out, time 43599.80 -Momenta zeroed out, time 43799.80 -Velocities reset to random values, time 43999.80 -Momenta zeroed out, time 43999.80 -Momenta zeroed out, time 44199.80 -Momenta zeroed out, time 44399.80 -Momenta zeroed out, time 44599.80 -Momenta zeroed out, time 44799.80 -Momenta zeroed out, time 44999.80 -Momenta zeroed out, time 45199.80 -Momenta zeroed out, time 45399.80 -Momenta zeroed out, time 45599.80 -Momenta zeroed out, time 45799.80 -Velocities reset to random values, time 45999.80 -Momenta zeroed out, time 45999.80 -Momenta zeroed out, time 46199.80 -Momenta zeroed out, time 46399.80 -Momenta zeroed out, time 46599.80 -Momenta zeroed out, time 46799.80 -Momenta zeroed out, time 46999.80 -Momenta zeroed out, time 47199.80 -Momenta zeroed out, time 47399.80 -Momenta zeroed out, time 47599.80 -Momenta zeroed out, time 47799.80 -Velocities reset to random values, time 47999.80 -Momenta zeroed out, time 47999.80 -Momenta zeroed out, time 48199.80 -Momenta zeroed out, time 48399.80 -Momenta zeroed out, time 48599.80 -Momenta zeroed out, time 48799.80 -Momenta zeroed out, time 48999.80 -Momenta zeroed out, time 49199.80 -Momenta zeroed out, time 49399.80 -Momenta zeroed out, time 49599.80 -Momenta zeroed out, time 49799.80 -Velocities reset to random values, time 49999.80 -Momenta zeroed out, time 49999.80 -Momenta zeroed out, time 50199.80 -Momenta zeroed out, time 50399.80 -Momenta zeroed out, time 50599.80 -Momenta zeroed out, time 50799.80 -Momenta zeroed out, time 50999.80 -Momenta zeroed out, time 51199.80 -Momenta zeroed out, time 51399.80 -Momenta zeroed out, time 51599.80 -Momenta zeroed out, time 51799.80 -Velocities reset to random values, time 51999.80 -Momenta zeroed out, time 51999.80 -Momenta zeroed out, time 52199.80 -Momenta zeroed out, time 52399.80 -Momenta zeroed out, time 52599.80 -Momenta zeroed out, time 52799.80 -Momenta zeroed out, time 52999.80 -Momenta zeroed out, time 53199.80 -Momenta zeroed out, time 53399.80 -Momenta zeroed out, time 53599.80 -Momenta zeroed out, time 53799.80 -Velocities reset to random values, time 53999.80 -Momenta zeroed out, time 53999.80 -Momenta zeroed out, time 54199.80 -Momenta zeroed out, time 54399.80 -Momenta zeroed out, time 54599.80 -Momenta zeroed out, time 54799.80 -Momenta zeroed out, time 54999.80 -Momenta zeroed out, time 55199.80 -Momenta zeroed out, time 55399.80 -Momenta zeroed out, time 55599.80 -Momenta zeroed out, time 55799.80 -Velocities reset to random values, time 55999.80 -Momenta zeroed out, time 55999.80 -Momenta zeroed out, time 56199.80 -Momenta zeroed out, time 56399.80 -Momenta zeroed out, time 56599.80 -Momenta zeroed out, time 56799.80 -Momenta zeroed out, time 56999.80 -Momenta zeroed out, time 57199.80 -Momenta zeroed out, time 57399.80 -Momenta zeroed out, time 57599.80 -Momenta zeroed out, time 57799.80 -Velocities reset to random values, time 57999.80 -Momenta zeroed out, time 57999.80 -Momenta zeroed out, time 58199.80 -Momenta zeroed out, time 58399.80 -Momenta zeroed out, time 58599.80 -Momenta zeroed out, time 58799.80 -Momenta zeroed out, time 58999.80 -Momenta zeroed out, time 59199.80 -Momenta zeroed out, time 59399.80 -Momenta zeroed out, time 59599.80 -Momenta zeroed out, time 59799.80 -Velocities reset to random values, time 59999.80 -Momenta zeroed out, time 59999.80 -Momenta zeroed out, time 60199.80 -Momenta zeroed out, time 60399.80 -Momenta zeroed out, time 60599.80 -Momenta zeroed out, time 60799.80 -Momenta zeroed out, time 60999.80 -Momenta zeroed out, time 61199.80 -Momenta zeroed out, time 61399.80 -Momenta zeroed out, time 61599.80 -Momenta zeroed out, time 61799.80 -Velocities reset to random values, time 61999.80 -Momenta zeroed out, time 61999.80 -Momenta zeroed out, time 62199.80 -Momenta zeroed out, time 62399.80 -Momenta zeroed out, time 62599.80 -Momenta zeroed out, time 62799.80 -Momenta zeroed out, time 62999.80 -Momenta zeroed out, time 63199.80 -Momenta zeroed out, time 63399.80 -Momenta zeroed out, time 63599.80 -Momenta zeroed out, time 63799.80 -Velocities reset to random values, time 63999.80 -Momenta zeroed out, time 63999.80 -Momenta zeroed out, time 64199.80 -Momenta zeroed out, time 64399.80 -Momenta zeroed out, time 64599.80 -Momenta zeroed out, time 64799.80 -Momenta zeroed out, time 64999.80 -Momenta zeroed out, time 65199.80 -Momenta zeroed out, time 65399.80 -Momenta zeroed out, time 65599.80 -Momenta zeroed out, time 65799.80 -Velocities reset to random values, time 65999.80 -Momenta zeroed out, time 65999.80 -Momenta zeroed out, time 66199.80 -Momenta zeroed out, time 66399.80 -Momenta zeroed out, time 66599.80 -Momenta zeroed out, time 66799.80 -Momenta zeroed out, time 66999.80 -Momenta zeroed out, time 67199.80 -Momenta zeroed out, time 67399.80 -Momenta zeroed out, time 67599.80 -Momenta zeroed out, time 67799.80 -Velocities reset to random values, time 67999.80 -Momenta zeroed out, time 67999.80 -Momenta zeroed out, time 68199.80 -Momenta zeroed out, time 68399.80 -Momenta zeroed out, time 68599.80 -Momenta zeroed out, time 68799.80 -Momenta zeroed out, time 68999.80 -Momenta zeroed out, time 69199.80 -Momenta zeroed out, time 69399.80 -Momenta zeroed out, time 69599.80 -Momenta zeroed out, time 69799.80 -Velocities reset to random values, time 69999.80 -Momenta zeroed out, time 69999.80 -Momenta zeroed out, time 70199.80 -Momenta zeroed out, time 70399.80 -Momenta zeroed out, time 70599.80 -Momenta zeroed out, time 70799.80 -Momenta zeroed out, time 70999.80 -Momenta zeroed out, time 71199.80 -Momenta zeroed out, time 71399.80 -Momenta zeroed out, time 71599.80 -Momenta zeroed out, time 71799.80 -Velocities reset to random values, time 71999.80 -Momenta zeroed out, time 71999.80 -Momenta zeroed out, time 72199.80 -Momenta zeroed out, time 72399.80 -Momenta zeroed out, time 72599.80 -Momenta zeroed out, time 72799.80 -Momenta zeroed out, time 72999.80 -Momenta zeroed out, time 73199.80 -Momenta zeroed out, time 73399.80 -Momenta zeroed out, time 73599.80 -Momenta zeroed out, time 73799.80 -Velocities reset to random values, time 73999.80 -Momenta zeroed out, time 73999.80 -Momenta zeroed out, time 74199.80 -Momenta zeroed out, time 74399.80 -Momenta zeroed out, time 74599.80 -Momenta zeroed out, time 74799.80 -Momenta zeroed out, time 74999.80 -Momenta zeroed out, time 75199.80 -Momenta zeroed out, time 75399.80 -Momenta zeroed out, time 75599.80 -Momenta zeroed out, time 75799.80 -Velocities reset to random values, time 75999.80 -Momenta zeroed out, time 75999.80 -Momenta zeroed out, time 76199.80 -Momenta zeroed out, time 76399.80 -Momenta zeroed out, time 76599.80 -Momenta zeroed out, time 76799.80 -Momenta zeroed out, time 76999.80 -Momenta zeroed out, time 77199.80 -Momenta zeroed out, time 77399.80 -Momenta zeroed out, time 77599.80 -Momenta zeroed out, time 77799.80 -Velocities reset to random values, time 77999.80 -Momenta zeroed out, time 77999.80 -Momenta zeroed out, time 78199.80 -Momenta zeroed out, time 78399.80 -Momenta zeroed out, time 78599.80 -Momenta zeroed out, time 78799.80 -Momenta zeroed out, time 78999.80 -Momenta zeroed out, time 79199.80 -Momenta zeroed out, time 79399.80 -Momenta zeroed out, time 79599.80 -Momenta zeroed out, time 79799.80 -Velocities reset to random values, time 79999.80 -Momenta zeroed out, time 79999.80 -Momenta zeroed out, time 80199.80 -Momenta zeroed out, time 80399.80 -Momenta zeroed out, time 80599.80 -Momenta zeroed out, time 80799.80 -Momenta zeroed out, time 80999.80 -Momenta zeroed out, time 81199.80 -Momenta zeroed out, time 81399.80 -Momenta zeroed out, time 81599.80 -Momenta zeroed out, time 81799.80 -Velocities reset to random values, time 81999.80 -Momenta zeroed out, time 81999.80 -Momenta zeroed out, time 82199.80 -Momenta zeroed out, time 82399.80 -Momenta zeroed out, time 82599.80 -Momenta zeroed out, time 82799.80 -Momenta zeroed out, time 82999.80 -Momenta zeroed out, time 83199.80 -Momenta zeroed out, time 83399.80 -Momenta zeroed out, time 83599.80 -Momenta zeroed out, time 83799.80 -Velocities reset to random values, time 83999.80 -Momenta zeroed out, time 83999.80 -Momenta zeroed out, time 84199.80 -Momenta zeroed out, time 84399.80 -Momenta zeroed out, time 84599.80 -Momenta zeroed out, time 84799.80 -Momenta zeroed out, time 84999.80 -Momenta zeroed out, time 85199.80 -Momenta zeroed out, time 85399.80 -Momenta zeroed out, time 85599.80 -Momenta zeroed out, time 85799.80 -Velocities reset to random values, time 85999.80 -Momenta zeroed out, time 85999.80 -Momenta zeroed out, time 86199.80 -Momenta zeroed out, time 86399.80 -Momenta zeroed out, time 86599.80 -Momenta zeroed out, time 86799.80 -Momenta zeroed out, time 86999.80 -Momenta zeroed out, time 87199.80 -Momenta zeroed out, time 87399.80 -Momenta zeroed out, time 87599.80 -Momenta zeroed out, time 87799.80 -Velocities reset to random values, time 87999.80 -Momenta zeroed out, time 87999.80 -Momenta zeroed out, time 88199.80 -Momenta zeroed out, time 88399.80 -Momenta zeroed out, time 88599.80 -Momenta zeroed out, time 88799.80 -Momenta zeroed out, time 88999.80 -Momenta zeroed out, time 89199.80 -Momenta zeroed out, time 89399.80 -Momenta zeroed out, time 89599.80 -Momenta zeroed out, time 89799.80 -Velocities reset to random values, time 89999.80 -Momenta zeroed out, time 89999.80 -Momenta zeroed out, time 90199.80 -Momenta zeroed out, time 90399.80 -Momenta zeroed out, time 90599.80 -Momenta zeroed out, time 90799.80 -Momenta zeroed out, time 90999.80 -Momenta zeroed out, time 91199.80 -Momenta zeroed out, time 91399.80 -Momenta zeroed out, time 91599.80 -Momenta zeroed out, time 91799.80 -Velocities reset to random values, time 91999.80 -Momenta zeroed out, time 91999.80 -Momenta zeroed out, time 92199.80 -Momenta zeroed out, time 92399.80 -Momenta zeroed out, time 92599.80 -Momenta zeroed out, time 92799.80 -Momenta zeroed out, time 92999.80 -Momenta zeroed out, time 93199.80 -Momenta zeroed out, time 93399.80 -Momenta zeroed out, time 93599.80 -Momenta zeroed out, time 93799.80 -Velocities reset to random values, time 93999.80 -Momenta zeroed out, time 93999.80 -Momenta zeroed out, time 94199.80 -Momenta zeroed out, time 94399.80 -Momenta zeroed out, time 94599.80 -Momenta zeroed out, time 94799.80 -Momenta zeroed out, time 94999.80 -Momenta zeroed out, time 95199.80 -Momenta zeroed out, time 95399.80 -Momenta zeroed out, time 95599.80 -Momenta zeroed out, time 95799.80 -Velocities reset to random values, time 95999.80 -Momenta zeroed out, time 95999.80 -Momenta zeroed out, time 96199.80 -Momenta zeroed out, time 96399.80 -Momenta zeroed out, time 96599.80 -Momenta zeroed out, time 96799.80 -Momenta zeroed out, time 96999.80 -Momenta zeroed out, time 97199.80 -Momenta zeroed out, time 97399.80 -Momenta zeroed out, time 97599.80 -Momenta zeroed out, time 97799.80 -Velocities reset to random values, time 97999.80 -Momenta zeroed out, time 97999.80 -Momenta zeroed out, time 98199.80 -Momenta zeroed out, time 98399.80 -Momenta zeroed out, time 98599.80 -Momenta zeroed out, time 98799.80 -Momenta zeroed out, time 98999.80 -Momenta zeroed out, time 99199.80 -Momenta zeroed out, time 99399.80 -Momenta zeroed out, time 99599.80 -Momenta zeroed out, time 99799.80 -Velocities reset to random values, time 99999.80 -Momenta zeroed out, time 99999.80 -Momenta zeroed out, time 100199.80 -Momenta zeroed out, time 100399.80 -Momenta zeroed out, time 100599.80 -Momenta zeroed out, time 100799.80 -Momenta zeroed out, time 100999.80 -Momenta zeroed out, time 101199.80 -Momenta zeroed out, time 101399.80 -Momenta zeroed out, time 101599.80 -Momenta zeroed out, time 101799.80 -Velocities reset to random values, time 101999.80 -Momenta zeroed out, time 101999.80 -Momenta zeroed out, time 102199.80 -Momenta zeroed out, time 102399.80 -Momenta zeroed out, time 102599.80 -Momenta zeroed out, time 102799.80 -Momenta zeroed out, time 102999.80 -Momenta zeroed out, time 103199.80 -Momenta zeroed out, time 103399.80 -Momenta zeroed out, time 103599.80 -Momenta zeroed out, time 103799.80 -Velocities reset to random values, time 103999.80 -Momenta zeroed out, time 103999.80 -Momenta zeroed out, time 104199.80 -Momenta zeroed out, time 104399.80 -Momenta zeroed out, time 104599.80 -Momenta zeroed out, time 104799.80 -Momenta zeroed out, time 104999.80 -Momenta zeroed out, time 105199.80 -Momenta zeroed out, time 105399.80 -Momenta zeroed out, time 105599.80 -Momenta zeroed out, time 105799.80 -Velocities reset to random values, time 105999.80 -Momenta zeroed out, time 105999.80 -Momenta zeroed out, time 106199.80 -Momenta zeroed out, time 106399.80 -Momenta zeroed out, time 106599.80 -Momenta zeroed out, time 106799.80 -Momenta zeroed out, time 106999.80 -Momenta zeroed out, time 107199.80 -Momenta zeroed out, time 107399.80 -Momenta zeroed out, time 107599.80 -Momenta zeroed out, time 107799.80 -Velocities reset to random values, time 107999.80 -Momenta zeroed out, time 107999.80 -Momenta zeroed out, time 108199.80 -Momenta zeroed out, time 108399.80 -Momenta zeroed out, time 108599.80 -Momenta zeroed out, time 108799.80 -Momenta zeroed out, time 108999.80 -Momenta zeroed out, time 109199.80 -Momenta zeroed out, time 109399.80 -Momenta zeroed out, time 109599.80 -Momenta zeroed out, time 109799.80 -Velocities reset to random values, time 109999.80 -Momenta zeroed out, time 109999.80 -Momenta zeroed out, time 110199.80 -Momenta zeroed out, time 110399.80 -Momenta zeroed out, time 110599.80 -Momenta zeroed out, time 110799.80 -Momenta zeroed out, time 110999.80 -Momenta zeroed out, time 111199.80 -Momenta zeroed out, time 111399.80 -Momenta zeroed out, time 111599.80 -Momenta zeroed out, time 111799.80 -Velocities reset to random values, time 111999.80 -Momenta zeroed out, time 111999.80 -Momenta zeroed out, time 112199.80 -Momenta zeroed out, time 112399.80 -Momenta zeroed out, time 112599.80 -Momenta zeroed out, time 112799.80 -Momenta zeroed out, time 112999.80 -Momenta zeroed out, time 113199.80 -Momenta zeroed out, time 113399.80 -Momenta zeroed out, time 113599.80 -Momenta zeroed out, time 113799.80 -Velocities reset to random values, time 113999.80 -Momenta zeroed out, time 113999.80 -Momenta zeroed out, time 114199.80 -Momenta zeroed out, time 114399.80 -Momenta zeroed out, time 114599.80 -Momenta zeroed out, time 114799.80 -Momenta zeroed out, time 114999.80 -Momenta zeroed out, time 115199.80 -Momenta zeroed out, time 115399.80 -Momenta zeroed out, time 115599.80 -Momenta zeroed out, time 115799.80 -Velocities reset to random values, time 115999.80 -Momenta zeroed out, time 115999.80 -Momenta zeroed out, time 116199.80 -Momenta zeroed out, time 116399.80 -Momenta zeroed out, time 116599.80 -Momenta zeroed out, time 116799.80 -Momenta zeroed out, time 116999.80 -Momenta zeroed out, time 117199.80 -Momenta zeroed out, time 117399.80 -Momenta zeroed out, time 117599.80 -Momenta zeroed out, time 117799.80 -Velocities reset to random values, time 117999.80 -Momenta zeroed out, time 117999.80 -Momenta zeroed out, time 118199.80 -Momenta zeroed out, time 118399.80 -Momenta zeroed out, time 118599.80 -Momenta zeroed out, time 118799.80 -Momenta zeroed out, time 118999.80 -Momenta zeroed out, time 119199.80 -Momenta zeroed out, time 119399.80 -Momenta zeroed out, time 119599.80 -Momenta zeroed out, time 119799.80 -Velocities reset to random values, time 119999.80 -Momenta zeroed out, time 119999.80 -Momenta zeroed out, time 120199.80 -Momenta zeroed out, time 120399.80 -Momenta zeroed out, time 120599.80 -Momenta zeroed out, time 120799.80 -Momenta zeroed out, time 120999.80 -Momenta zeroed out, time 121199.80 -Momenta zeroed out, time 121399.80 -Momenta zeroed out, time 121599.80 -Momenta zeroed out, time 121799.80 -Velocities reset to random values, time 121999.80 -Momenta zeroed out, time 121999.80 -Momenta zeroed out, time 122199.80 -Momenta zeroed out, time 122399.80 -Momenta zeroed out, time 122599.80 -Momenta zeroed out, time 122799.80 -Momenta zeroed out, time 122999.80 -Momenta zeroed out, time 123199.80 -Momenta zeroed out, time 123399.80 -Momenta zeroed out, time 123599.80 -Momenta zeroed out, time 123799.80 -Velocities reset to random values, time 123999.80 -Momenta zeroed out, time 123999.80 -Momenta zeroed out, time 124199.80 -Momenta zeroed out, time 124399.80 -Momenta zeroed out, time 124599.80 -Momenta zeroed out, time 124799.80 -Momenta zeroed out, time 124999.80 -Momenta zeroed out, time 125199.80 -Momenta zeroed out, time 125399.80 -Momenta zeroed out, time 125599.80 -Momenta zeroed out, time 125799.80 -Velocities reset to random values, time 125999.80 -Momenta zeroed out, time 125999.80 -Momenta zeroed out, time 126199.80 -Momenta zeroed out, time 126399.80 -Momenta zeroed out, time 126599.80 -Momenta zeroed out, time 126799.80 -Momenta zeroed out, time 126999.80 -Momenta zeroed out, time 127199.80 -Momenta zeroed out, time 127399.80 -Momenta zeroed out, time 127599.80 -Momenta zeroed out, time 127799.80 -Velocities reset to random values, time 127999.80 -Momenta zeroed out, time 127999.80 -Momenta zeroed out, time 128199.80 -Momenta zeroed out, time 128399.80 -Momenta zeroed out, time 128599.80 -Momenta zeroed out, time 128799.80 -Momenta zeroed out, time 128999.80 -Momenta zeroed out, time 129199.80 -Momenta zeroed out, time 129399.80 -Momenta zeroed out, time 129599.80 -Momenta zeroed out, time 129799.80 -Velocities reset to random values, time 129999.80 -Momenta zeroed out, time 129999.80 -Momenta zeroed out, time 130199.80 -Momenta zeroed out, time 130399.80 -Momenta zeroed out, time 130599.80 -Momenta zeroed out, time 130799.80 -Momenta zeroed out, time 130999.80 -Momenta zeroed out, time 131199.80 -Momenta zeroed out, time 131399.80 -Momenta zeroed out, time 131599.80 -Momenta zeroed out, time 131799.80 -Velocities reset to random values, time 131999.80 -Momenta zeroed out, time 131999.80 -Momenta zeroed out, time 132199.80 -Momenta zeroed out, time 132399.80 -Momenta zeroed out, time 132599.80 -Momenta zeroed out, time 132799.80 -Momenta zeroed out, time 132999.80 -Momenta zeroed out, time 133199.80 -Momenta zeroed out, time 133399.80 -Momenta zeroed out, time 133599.80 -Momenta zeroed out, time 133799.80 -Velocities reset to random values, time 133999.80 -Momenta zeroed out, time 133999.80 -Momenta zeroed out, time 134199.80 -Momenta zeroed out, time 134399.80 -Momenta zeroed out, time 134599.80 -Momenta zeroed out, time 134799.80 -Momenta zeroed out, time 134999.80 -Momenta zeroed out, time 135199.80 -Momenta zeroed out, time 135399.80 -Momenta zeroed out, time 135599.80 -Momenta zeroed out, time 135799.80 -Velocities reset to random values, time 135999.80 -Momenta zeroed out, time 135999.80 -Momenta zeroed out, time 136199.80 -Momenta zeroed out, time 136399.80 -Momenta zeroed out, time 136599.80 -Momenta zeroed out, time 136799.80 -Momenta zeroed out, time 136999.80 -Momenta zeroed out, time 137199.80 -Momenta zeroed out, time 137399.80 -Momenta zeroed out, time 137599.80 -Momenta zeroed out, time 137799.80 -Velocities reset to random values, time 137999.80 -Momenta zeroed out, time 137999.80 -Momenta zeroed out, time 138199.80 -Momenta zeroed out, time 138399.80 -Momenta zeroed out, time 138599.80 -Momenta zeroed out, time 138799.80 -Momenta zeroed out, time 138999.80 -Momenta zeroed out, time 139199.80 -Momenta zeroed out, time 139399.80 -Momenta zeroed out, time 139599.80 -Momenta zeroed out, time 139799.80 -Velocities reset to random values, time 139999.80 -Momenta zeroed out, time 139999.80 -Momenta zeroed out, time 140199.80 -Momenta zeroed out, time 140399.80 -Momenta zeroed out, time 140599.80 -Momenta zeroed out, time 140799.80 -Momenta zeroed out, time 140999.80 -Momenta zeroed out, time 141199.80 -Momenta zeroed out, time 141399.80 -Momenta zeroed out, time 141599.80 -Momenta zeroed out, time 141799.80 -Velocities reset to random values, time 141999.80 -Momenta zeroed out, time 141999.80 -Momenta zeroed out, time 142199.80 -Momenta zeroed out, time 142399.80 -Momenta zeroed out, time 142599.80 -Momenta zeroed out, time 142799.80 -Momenta zeroed out, time 142999.80 -Momenta zeroed out, time 143199.80 -Momenta zeroed out, time 143399.80 -Momenta zeroed out, time 143599.80 -Momenta zeroed out, time 143799.80 -Velocities reset to random values, time 143999.80 -Momenta zeroed out, time 143999.80 -Momenta zeroed out, time 144199.80 -Momenta zeroed out, time 144399.80 -Momenta zeroed out, time 144599.80 -Momenta zeroed out, time 144799.80 -Momenta zeroed out, time 144999.80 -Momenta zeroed out, time 145199.80 -Momenta zeroed out, time 145399.80 -Momenta zeroed out, time 145599.80 -Momenta zeroed out, time 145799.80 -Velocities reset to random values, time 145999.80 -Momenta zeroed out, time 145999.80 -Momenta zeroed out, time 146199.80 -Momenta zeroed out, time 146399.80 -Momenta zeroed out, time 146599.80 -Momenta zeroed out, time 146799.80 -Momenta zeroed out, time 146999.80 -Momenta zeroed out, time 147199.80 -Momenta zeroed out, time 147399.80 -Momenta zeroed out, time 147599.80 -Momenta zeroed out, time 147799.80 -Velocities reset to random values, time 147999.80 -Momenta zeroed out, time 147999.80 -Momenta zeroed out, time 148199.80 -Momenta zeroed out, time 148399.80 -Momenta zeroed out, time 148599.80 -Momenta zeroed out, time 148799.80 -Momenta zeroed out, time 148999.80 -Momenta zeroed out, time 149199.80 -Momenta zeroed out, time 149399.80 -Momenta zeroed out, time 149599.80 -Momenta zeroed out, time 149799.80 -Velocities reset to random values, time 149999.80 -Momenta zeroed out, time 149999.80 -Momenta zeroed out, time 150199.80 -Momenta zeroed out, time 150399.80 -Momenta zeroed out, time 150599.80 -Momenta zeroed out, time 150799.80 -Momenta zeroed out, time 150999.80 -Momenta zeroed out, time 151199.80 -Momenta zeroed out, time 151399.80 -Momenta zeroed out, time 151599.80 -Momenta zeroed out, time 151799.80 -Velocities reset to random values, time 151999.80 -Momenta zeroed out, time 151999.80 -Momenta zeroed out, time 152199.80 -Momenta zeroed out, time 152399.80 -Momenta zeroed out, time 152599.80 -Momenta zeroed out, time 152799.80 -Momenta zeroed out, time 152999.80 -Momenta zeroed out, time 153199.80 -Momenta zeroed out, time 153399.80 -Momenta zeroed out, time 153599.80 -Momenta zeroed out, time 153799.80 -Velocities reset to random values, time 153999.80 -Momenta zeroed out, time 153999.80 -Momenta zeroed out, time 154199.80 -Momenta zeroed out, time 154399.80 -Momenta zeroed out, time 154599.80 -Momenta zeroed out, time 154799.80 -Momenta zeroed out, time 154999.80 -Momenta zeroed out, time 155199.80 -Momenta zeroed out, time 155399.80 -Momenta zeroed out, time 155599.80 -Momenta zeroed out, time 155799.80 -Velocities reset to random values, time 155999.80 -Momenta zeroed out, time 155999.80 -Momenta zeroed out, time 156199.80 -Momenta zeroed out, time 156399.80 -Momenta zeroed out, time 156599.80 -Momenta zeroed out, time 156799.80 -Momenta zeroed out, time 156999.80 -Momenta zeroed out, time 157199.80 -Momenta zeroed out, time 157399.80 -Momenta zeroed out, time 157599.80 -Momenta zeroed out, time 157799.80 -Velocities reset to random values, time 157999.80 -Momenta zeroed out, time 157999.80 -Momenta zeroed out, time 158199.80 -Momenta zeroed out, time 158399.80 -Momenta zeroed out, time 158599.80 -Momenta zeroed out, time 158799.80 -Momenta zeroed out, time 158999.80 -Momenta zeroed out, time 159199.80 -Momenta zeroed out, time 159399.80 -Momenta zeroed out, time 159599.80 -Momenta zeroed out, time 159799.80 -Velocities reset to random values, time 159999.80 -Momenta zeroed out, time 159999.80 -Momenta zeroed out, time 160199.80 -Momenta zeroed out, time 160399.80 -Momenta zeroed out, time 160599.80 -Momenta zeroed out, time 160799.80 -Momenta zeroed out, time 160999.80 -Momenta zeroed out, time 161199.80 -Momenta zeroed out, time 161399.80 -Momenta zeroed out, time 161599.80 -Momenta zeroed out, time 161799.80 -Velocities reset to random values, time 161999.80 -Momenta zeroed out, time 161999.80 -Momenta zeroed out, time 162199.80 -Momenta zeroed out, time 162399.80 -Momenta zeroed out, time 162599.80 -Momenta zeroed out, time 162799.80 -Momenta zeroed out, time 162999.80 -Momenta zeroed out, time 163199.80 -Momenta zeroed out, time 163399.80 -Momenta zeroed out, time 163599.80 -Momenta zeroed out, time 163799.80 -Velocities reset to random values, time 163999.80 -Momenta zeroed out, time 163999.80 -Momenta zeroed out, time 164199.80 -Momenta zeroed out, time 164399.80 -Momenta zeroed out, time 164599.80 -Momenta zeroed out, time 164799.80 -Momenta zeroed out, time 164999.80 -Momenta zeroed out, time 165199.80 -Momenta zeroed out, time 165399.80 -Momenta zeroed out, time 165599.80 -Momenta zeroed out, time 165799.80 -Velocities reset to random values, time 165999.80 -Momenta zeroed out, time 165999.80 -Momenta zeroed out, time 166199.80 -Momenta zeroed out, time 166399.80 -Momenta zeroed out, time 166599.80 -Momenta zeroed out, time 166799.80 -Momenta zeroed out, time 166999.80 -Momenta zeroed out, time 167199.80 -Momenta zeroed out, time 167399.80 -Momenta zeroed out, time 167599.80 -Momenta zeroed out, time 167799.80 -Velocities reset to random values, time 167999.80 -Momenta zeroed out, time 167999.80 -Momenta zeroed out, time 168199.80 -Momenta zeroed out, time 168399.80 -Momenta zeroed out, time 168599.80 -Momenta zeroed out, time 168799.80 -Momenta zeroed out, time 168999.80 -Momenta zeroed out, time 169199.80 -Momenta zeroed out, time 169399.80 -Momenta zeroed out, time 169599.80 -Momenta zeroed out, time 169799.80 -Velocities reset to random values, time 169999.80 -Momenta zeroed out, time 169999.80 -Momenta zeroed out, time 170199.80 -Momenta zeroed out, time 170399.80 -Momenta zeroed out, time 170599.80 -Momenta zeroed out, time 170799.80 -Momenta zeroed out, time 170999.80 -Momenta zeroed out, time 171199.80 -Momenta zeroed out, time 171399.80 -Momenta zeroed out, time 171599.80 -Momenta zeroed out, time 171799.80 -Velocities reset to random values, time 171999.80 -Momenta zeroed out, time 171999.80 -Momenta zeroed out, time 172199.80 -Momenta zeroed out, time 172399.80 -Momenta zeroed out, time 172599.80 -Momenta zeroed out, time 172799.80 -Momenta zeroed out, time 172999.80 -Momenta zeroed out, time 173199.80 -Momenta zeroed out, time 173399.80 -Momenta zeroed out, time 173599.80 -Momenta zeroed out, time 173799.80 -Velocities reset to random values, time 173999.80 -Momenta zeroed out, time 173999.80 -Momenta zeroed out, time 174199.80 -Momenta zeroed out, time 174399.80 -Momenta zeroed out, time 174599.80 -Momenta zeroed out, time 174799.80 -Momenta zeroed out, time 174999.80 -Momenta zeroed out, time 175199.80 -Momenta zeroed out, time 175399.80 -Momenta zeroed out, time 175599.80 -Momenta zeroed out, time 175799.80 -Velocities reset to random values, time 175999.80 -Momenta zeroed out, time 175999.80 -Momenta zeroed out, time 176199.80 -Momenta zeroed out, time 176399.80 -Momenta zeroed out, time 176599.80 -Momenta zeroed out, time 176799.80 -Momenta zeroed out, time 176999.80 -Momenta zeroed out, time 177199.80 -Momenta zeroed out, time 177399.80 -Momenta zeroed out, time 177599.80 -Momenta zeroed out, time 177799.80 -Velocities reset to random values, time 177999.80 -Momenta zeroed out, time 177999.80 -Momenta zeroed out, time 178199.80 -Momenta zeroed out, time 178399.80 -Momenta zeroed out, time 178599.80 -Momenta zeroed out, time 178799.80 -Momenta zeroed out, time 178999.80 -Momenta zeroed out, time 179199.80 -Momenta zeroed out, time 179399.80 -Momenta zeroed out, time 179599.80 -Momenta zeroed out, time 179799.80 -Velocities reset to random values, time 179999.80 -Momenta zeroed out, time 179999.80 -Momenta zeroed out, time 180199.80 -Momenta zeroed out, time 180399.80 -Momenta zeroed out, time 180599.80 -Momenta zeroed out, time 180799.80 -Momenta zeroed out, time 180999.80 -Momenta zeroed out, time 181199.80 -Momenta zeroed out, time 181399.80 -Momenta zeroed out, time 181599.80 -Momenta zeroed out, time 181799.80 -Velocities reset to random values, time 181999.80 -Momenta zeroed out, time 181999.80 -Momenta zeroed out, time 182199.80 -Momenta zeroed out, time 182399.80 -Momenta zeroed out, time 182599.80 -Momenta zeroed out, time 182799.80 -Momenta zeroed out, time 182999.80 -Momenta zeroed out, time 183199.80 -Momenta zeroed out, time 183399.80 -Momenta zeroed out, time 183599.80 -Momenta zeroed out, time 183799.80 -Velocities reset to random values, time 183999.80 -Momenta zeroed out, time 183999.80 -Momenta zeroed out, time 184199.80 -Momenta zeroed out, time 184399.80 -Momenta zeroed out, time 184599.80 -Momenta zeroed out, time 184799.80 -Momenta zeroed out, time 184999.80 -Momenta zeroed out, time 185199.80 -Momenta zeroed out, time 185399.80 -Momenta zeroed out, time 185599.80 -Momenta zeroed out, time 185799.80 -Velocities reset to random values, time 185999.80 -Momenta zeroed out, time 185999.80 -Momenta zeroed out, time 186199.80 -Momenta zeroed out, time 186399.80 -Momenta zeroed out, time 186599.80 -Momenta zeroed out, time 186799.80 -Momenta zeroed out, time 186999.80 -Momenta zeroed out, time 187199.80 -Momenta zeroed out, time 187399.80 -Momenta zeroed out, time 187599.80 -Momenta zeroed out, time 187799.80 -Velocities reset to random values, time 187999.80 -Momenta zeroed out, time 187999.80 -Momenta zeroed out, time 188199.80 -Momenta zeroed out, time 188399.80 -Momenta zeroed out, time 188599.80 -Momenta zeroed out, time 188799.80 -Momenta zeroed out, time 188999.80 -Momenta zeroed out, time 189199.80 -Momenta zeroed out, time 189399.80 -Momenta zeroed out, time 189599.80 -Momenta zeroed out, time 189799.80 -Velocities reset to random values, time 189999.80 -Momenta zeroed out, time 189999.80 -Momenta zeroed out, time 190199.80 -Momenta zeroed out, time 190399.80 -Momenta zeroed out, time 190599.80 -Momenta zeroed out, time 190799.80 -Momenta zeroed out, time 190999.80 -Momenta zeroed out, time 191199.80 -Momenta zeroed out, time 191399.80 -Momenta zeroed out, time 191599.80 -Momenta zeroed out, time 191799.80 -Velocities reset to random values, time 191999.80 -Momenta zeroed out, time 191999.80 -Momenta zeroed out, time 192199.80 -Momenta zeroed out, time 192399.80 -Momenta zeroed out, time 192599.80 -Momenta zeroed out, time 192799.80 -Momenta zeroed out, time 192999.80 -Momenta zeroed out, time 193199.80 -Momenta zeroed out, time 193399.80 -Momenta zeroed out, time 193599.80 -Momenta zeroed out, time 193799.80 -Velocities reset to random values, time 193999.80 -Momenta zeroed out, time 193999.80 -Momenta zeroed out, time 194199.80 -Momenta zeroed out, time 194399.80 -Momenta zeroed out, time 194599.80 -Momenta zeroed out, time 194799.80 -Momenta zeroed out, time 194999.80 -Momenta zeroed out, time 195199.80 -Momenta zeroed out, time 195399.80 -Momenta zeroed out, time 195599.80 -Momenta zeroed out, time 195799.80 -Velocities reset to random values, time 195999.80 -Momenta zeroed out, time 195999.80 -Momenta zeroed out, time 196199.80 -Momenta zeroed out, time 196399.80 -Momenta zeroed out, time 196599.80 -Momenta zeroed out, time 196799.80 -Momenta zeroed out, time 196999.80 -Momenta zeroed out, time 197199.80 -Momenta zeroed out, time 197399.80 -Momenta zeroed out, time 197599.80 -Momenta zeroed out, time 197799.80 -Velocities reset to random values, time 197999.80 -Momenta zeroed out, time 197999.80 -Momenta zeroed out, time 198199.80 -Momenta zeroed out, time 198399.80 -Momenta zeroed out, time 198599.80 -Momenta zeroed out, time 198799.80 -Momenta zeroed out, time 198999.80 -Momenta zeroed out, time 199199.80 -Momenta zeroed out, time 199399.80 -Momenta zeroed out, time 199599.80 -Momenta zeroed out, time 199799.80 -Velocities reset to random values, time 199999.80 -Momenta zeroed out, time 199999.80 - - -=================================== Timing =================================== - - MD calculations setup: 3.12500E-02 - Energy & gradient evaluation: 3.76590E+02 - Stochastic MD setup: 0.00000E+00 - Stochastic MD step setup: 0.00000E+00 - MD steps: 4.14094E+02 - - -============================ End of MD calculation =========================== -0 -Momenta zeroed out, time 199599.80 -Momenta zeroed out, time 199799.80 -Velocities reset to random values, time 199999.80 -Momenta zeroed out, time 199999.80 - - -=================================== Timing =========Velocities reset to random values, time 199999.80 -Momenta zeroed out, time 199999.80 - - -=================================== Timing =================================== - - MD calculations setup: 2.73438E-02 - Energy & gradient evaluation: 3.74918E+02 - Stochastic MD setup: 0.00000E+00 - Stochastic MD step setup: 0.00000E+00 - MD steps: 4.13520E+02 - - -============================ End of MD calculation ===========================