X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2Fmicrocanonical%2FVTS%2Fff_1l2y%2Ffort.2;h=c8b32dbb92c51c5ba33d35a9a030a68669fa410a;hb=9e5d585282d47a5626e4f1f726d82d75f58a68e8;hp=2cfe31de85b7aea4a208c4eadc70b31226739a8b;hpb=e710b0cbdf790ac52cae94dfd99676e43d788e76;p=unres.git diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/fort.2 b/examples/unres/new/microcanonical/VTS/ff_1l2y/fort.2 index 2cfe31d..c8b32db 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/fort.2 +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/fort.2 @@ -1,1115 +1,15 @@ Start reading THETA_PDB End reading THETA_PDB ====================MD calculation start==================== -Momenta zeroed out, time 99.90 -Momenta zeroed out, time 199.90 -Momenta zeroed out, time 299.90 -Momenta zeroed out, time 399.90 -Momenta zeroed out, time 499.90 -Momenta zeroed out, time 599.90 -Momenta zeroed out, time 699.90 -Momenta zeroed out, time 799.90 -Momenta zeroed out, time 899.90 -Velocities reset to random values, time 999.90 -Momenta zeroed out, time 999.90 -Momenta zeroed out, time 1099.90 -Momenta zeroed out, time 1199.90 -Momenta zeroed out, time 1299.90 -Momenta zeroed out, time 1399.90 -Momenta zeroed out, time 1499.90 -Momenta zeroed out, time 1599.90 -Momenta zeroed out, time 1699.90 -Momenta zeroed out, time 1799.90 -Momenta zeroed out, time 1899.90 -Velocities reset to random values, time 1999.90 -Momenta zeroed out, time 1999.90 -Momenta zeroed out, time 2099.90 -Momenta zeroed out, time 2199.90 -Momenta zeroed out, time 2299.90 -Momenta zeroed out, time 2399.90 -Momenta zeroed out, time 2499.90 -Momenta zeroed out, time 2599.90 -Momenta zeroed out, time 2699.90 -Momenta zeroed out, time 2799.90 -Momenta zeroed out, time 2899.90 -Velocities reset to random values, time 2999.90 -Momenta zeroed out, time 2999.90 -Momenta zeroed out, time 3099.90 -Momenta zeroed out, time 3199.90 -Momenta zeroed out, time 3299.90 -Momenta zeroed out, time 3399.90 -Momenta zeroed out, time 3499.90 -Momenta zeroed out, time 3599.90 -Momenta zeroed out, time 3699.90 -Momenta zeroed out, time 3799.90 -Momenta zeroed out, time 3899.90 -Velocities reset to random values, time 3999.90 -Momenta zeroed out, time 3999.90 -Momenta zeroed out, time 4099.90 -Momenta zeroed out, time 4199.90 -Momenta zeroed out, time 4299.90 -Momenta zeroed out, time 4399.90 -Momenta zeroed out, time 4499.90 -Momenta zeroed out, time 4599.90 -Momenta zeroed out, time 4699.90 -Momenta zeroed out, time 4799.90 -Momenta zeroed out, time 4899.90 -Velocities reset to random values, time 4999.90 -Momenta zeroed out, time 4999.90 -Momenta zeroed out, time 5099.90 -Momenta zeroed out, time 5199.90 -Momenta zeroed out, time 5299.90 -Momenta zeroed out, time 5399.90 -Momenta zeroed out, time 5499.90 -Momenta zeroed out, time 5599.90 -Momenta zeroed out, time 5699.90 -Momenta zeroed out, time 5799.90 -Momenta zeroed out, time 5899.90 -Velocities reset to random values, time 5999.90 -Momenta zeroed out, time 5999.90 -Momenta zeroed out, time 6099.90 -Momenta zeroed out, time 6199.90 -Momenta zeroed out, time 6299.90 -Momenta zeroed out, time 6399.90 -Momenta zeroed out, time 6499.90 -Momenta zeroed out, time 6599.90 -Momenta zeroed out, time 6699.90 -Momenta zeroed out, time 6799.90 -Momenta zeroed out, time 6899.90 -Velocities reset to random values, time 6999.90 -Momenta zeroed out, time 6999.90 -Momenta zeroed out, time 7099.90 -Momenta zeroed out, time 7199.90 -Momenta zeroed out, time 7299.90 -Momenta zeroed out, time 7399.90 -Momenta zeroed out, time 7499.90 -Momenta zeroed out, time 7599.90 -Momenta zeroed out, time 7699.90 -Momenta zeroed out, time 7799.90 -Momenta zeroed out, time 7899.90 -Velocities reset to random values, time 7999.90 -Momenta zeroed out, time 7999.90 -Momenta zeroed out, time 8099.90 -Momenta zeroed out, time 8199.90 -Momenta zeroed out, time 8299.90 -Momenta zeroed out, time 8399.90 -Momenta zeroed out, time 8499.90 -Momenta zeroed out, time 8599.90 -Momenta zeroed out, time 8699.90 -Momenta zeroed out, time 8799.90 -Momenta zeroed out, time 8899.90 -Velocities reset to random values, time 8999.90 -Momenta zeroed out, time 8999.90 -Momenta zeroed out, time 9099.90 -Momenta zeroed out, time 9199.90 -Momenta zeroed out, time 9299.90 -Momenta zeroed out, time 9399.90 -Momenta zeroed out, time 9499.90 -Momenta zeroed out, time 9599.90 -Momenta zeroed out, time 9699.90 -Momenta zeroed out, time 9799.90 -Momenta zeroed out, time 9899.90 -Velocities reset to random values, time 9999.90 -Momenta zeroed out, time 9999.90 -Momenta zeroed out, time 10099.90 -Momenta zeroed out, time 10199.90 -Momenta zeroed out, time 10299.90 -Momenta zeroed out, time 10399.90 -Momenta zeroed out, time 10499.90 -Momenta zeroed out, time 10599.90 -Momenta zeroed out, time 10699.90 -Momenta zeroed out, time 10799.90 -Momenta zeroed out, time 10899.90 -Velocities reset to random values, time 10999.90 -Momenta zeroed out, time 10999.90 -Momenta zeroed out, time 11099.90 -Momenta zeroed out, time 11199.90 -Momenta zeroed out, time 11299.90 -Momenta zeroed out, time 11399.90 -Momenta zeroed out, time 11499.90 -Momenta zeroed out, time 11599.90 -Momenta zeroed out, time 11699.90 -Momenta zeroed out, time 11799.90 -Momenta zeroed out, time 11899.90 -Velocities reset to random values, time 11999.90 -Momenta zeroed out, time 11999.90 -Momenta zeroed out, time 12099.90 -Momenta zeroed out, time 12199.90 -Momenta zeroed out, time 12299.90 -Momenta zeroed out, time 12399.90 -Momenta zeroed out, time 12499.90 -Momenta zeroed out, time 12599.90 -Momenta zeroed out, time 12699.90 -Momenta zeroed out, time 12799.90 -Momenta zeroed out, time 12899.90 -Velocities reset to random values, time 12999.90 -Momenta zeroed out, time 12999.90 -Momenta zeroed out, time 13099.90 -Momenta zeroed out, time 13199.90 -Momenta zeroed out, time 13299.90 -Momenta zeroed out, time 13399.90 -Momenta zeroed out, time 13499.90 -Momenta zeroed out, time 13599.90 -Momenta zeroed out, time 13699.90 -Momenta zeroed out, time 13799.90 -Momenta zeroed out, time 13899.90 -Velocities reset to random values, time 13999.90 -Momenta zeroed out, time 13999.90 -Momenta zeroed out, time 14099.90 -Momenta zeroed out, time 14199.90 -Momenta zeroed out, time 14299.90 -Momenta zeroed out, time 14399.90 -Momenta zeroed out, time 14499.90 -Momenta zeroed out, time 14599.90 -Momenta zeroed out, time 14699.90 -Momenta zeroed out, time 14799.90 -Momenta zeroed out, time 14899.90 -Velocities reset to random values, time 14999.90 -Momenta zeroed out, time 14999.90 -Momenta zeroed out, time 15099.90 -Momenta zeroed out, time 15199.90 -Momenta zeroed out, time 15299.90 -Momenta zeroed out, time 15399.90 -Momenta zeroed out, time 15499.90 -Momenta zeroed out, time 15599.90 -Momenta zeroed out, time 15699.90 -Momenta zeroed out, time 15799.90 -Momenta zeroed out, time 15899.90 -Velocities reset to random values, time 15999.90 -Momenta zeroed out, time 15999.90 -Momenta zeroed out, time 16099.90 -Momenta zeroed out, time 16199.90 -Momenta zeroed out, time 16299.90 -Momenta zeroed out, time 16399.90 -Momenta zeroed out, time 16499.90 -Momenta zeroed out, time 16599.90 -Momenta zeroed out, time 16699.90 -Momenta zeroed out, time 16799.90 -Momenta zeroed out, time 16899.90 -Velocities reset to random values, time 16999.90 -Momenta zeroed out, time 16999.90 -Momenta zeroed out, time 17099.90 -Momenta zeroed out, time 17199.90 -Momenta zeroed out, time 17299.90 -Momenta zeroed out, time 17399.90 -Momenta zeroed out, time 17499.90 -Momenta zeroed out, time 17599.90 -Momenta zeroed out, time 17699.90 -Momenta zeroed out, time 17799.90 -Momenta zeroed out, time 17899.90 -Velocities reset to random values, time 17999.90 -Momenta zeroed out, time 17999.90 -Momenta zeroed out, time 18099.90 -Momenta zeroed out, time 18199.90 -Momenta zeroed out, time 18299.90 -Momenta zeroed out, time 18399.90 -Momenta zeroed out, time 18499.90 -Momenta zeroed out, time 18599.90 -Momenta zeroed out, time 18699.90 -Momenta zeroed out, time 18799.90 -Momenta zeroed out, time 18899.90 -Velocities reset to random values, time 18999.90 -Momenta zeroed out, time 18999.90 -Momenta zeroed out, time 19099.90 -Momenta zeroed out, time 19199.90 -Momenta zeroed out, time 19299.90 -Momenta zeroed out, time 19399.90 -Momenta zeroed out, time 19499.90 -Momenta zeroed out, time 19599.90 -Momenta zeroed out, time 19699.90 -Momenta zeroed out, time 19799.90 -Momenta zeroed out, time 19899.90 -Velocities reset to random values, time 19999.90 -Momenta zeroed out, time 19999.90 -Momenta zeroed out, time 20099.90 -Momenta zeroed out, time 20199.90 -Momenta zeroed out, time 20299.90 -Momenta zeroed out, time 20399.90 -Momenta zeroed out, time 20499.90 -Momenta zeroed out, time 20599.90 -Momenta zeroed out, time 20699.90 -Momenta zeroed out, time 20799.90 -Momenta zeroed out, time 20899.90 -Velocities reset to random values, time 20999.90 -Momenta zeroed out, time 20999.90 -Momenta zeroed out, time 21099.90 -Momenta zeroed out, time 21199.90 -Momenta zeroed out, time 21299.90 -Momenta zeroed out, time 21399.90 -Momenta zeroed out, time 21499.90 -Momenta zeroed out, time 21599.90 -Momenta zeroed out, time 21699.90 -Momenta zeroed out, time 21799.90 -Momenta zeroed out, time 21899.90 -Velocities reset to random values, time 21999.90 -Momenta zeroed out, time 21999.90 -Momenta zeroed out, time 22099.90 -Momenta zeroed out, time 22199.90 -Momenta zeroed out, time 22299.90 -Momenta zeroed out, time 22399.90 -Momenta zeroed out, time 22499.90 -Momenta zeroed out, time 22599.90 -Momenta zeroed out, time 22699.90 -Momenta zeroed out, time 22799.90 -Momenta zeroed out, time 22899.90 -Velocities reset to random values, time 22999.90 -Momenta zeroed out, time 22999.90 -Momenta zeroed out, time 23099.90 -Momenta zeroed out, time 23199.90 -Momenta zeroed out, time 23299.90 -Momenta zeroed out, time 23399.90 -Momenta zeroed out, time 23499.90 -Momenta zeroed out, time 23599.90 -Momenta zeroed out, time 23699.90 -Momenta zeroed out, time 23799.90 -Momenta zeroed out, time 23899.90 -Velocities reset to random values, time 23999.90 -Momenta zeroed out, time 23999.90 -Momenta zeroed out, time 24099.90 -Momenta zeroed out, time 24199.90 -Momenta zeroed out, time 24299.90 -Momenta zeroed out, time 24399.90 -Momenta zeroed out, time 24499.90 -Momenta zeroed out, time 24599.90 -Momenta zeroed out, time 24699.90 -Momenta zeroed out, time 24799.90 -Momenta zeroed out, time 24899.90 -Velocities reset to random values, time 24999.90 -Momenta zeroed out, time 24999.90 -Momenta zeroed out, time 25099.90 -Momenta zeroed out, time 25199.90 -Momenta zeroed out, time 25299.90 -Momenta zeroed out, time 25399.90 -Momenta zeroed out, time 25499.90 -Momenta zeroed out, time 25599.90 -Momenta zeroed out, time 25699.90 -Momenta zeroed out, time 25799.90 -Momenta zeroed out, time 25899.90 -Velocities reset to random values, time 25999.90 -Momenta zeroed out, time 25999.90 -Momenta zeroed out, time 26099.90 -Momenta zeroed out, time 26199.90 -Momenta zeroed out, time 26299.90 -Momenta zeroed out, time 26399.90 -Momenta zeroed out, time 26499.90 -Momenta zeroed out, time 26599.90 -Momenta zeroed out, time 26699.90 -Momenta zeroed out, time 26799.90 -Momenta zeroed out, time 26899.90 -Velocities reset to random values, time 26999.90 -Momenta zeroed out, time 26999.90 -Momenta zeroed out, time 27099.90 -Momenta zeroed out, time 27199.90 -Momenta zeroed out, time 27299.90 -Momenta zeroed out, time 27399.90 -Momenta zeroed out, time 27499.90 -Momenta zeroed out, time 27599.90 -Momenta zeroed out, time 27699.90 -Momenta zeroed out, time 27799.90 -Momenta zeroed out, time 27899.90 -Velocities reset to random values, time 27999.90 -Momenta zeroed out, time 27999.90 -Momenta zeroed out, time 28099.90 -Momenta zeroed out, time 28199.90 -Momenta zeroed out, time 28299.90 -Momenta zeroed out, time 28399.90 -Momenta zeroed out, time 28499.90 -Momenta zeroed out, time 28599.90 -Momenta zeroed out, time 28699.90 -Momenta zeroed out, time 28799.90 -Momenta zeroed out, time 28899.90 -Velocities reset to random values, time 28999.90 -Momenta zeroed out, time 28999.90 -Momenta zeroed out, time 29099.90 -Momenta zeroed out, time 29199.90 -Momenta zeroed out, time 29299.90 -Momenta zeroed out, time 29399.90 -Momenta zeroed out, time 29499.90 -Momenta zeroed out, time 29599.90 -Momenta zeroed out, time 29699.90 -Momenta zeroed out, time 29799.90 -Momenta zeroed out, time 29899.90 -Velocities reset to random values, time 29999.90 -Momenta zeroed out, time 29999.90 -Momenta zeroed out, time 30099.90 -Momenta zeroed out, time 30199.90 -Momenta zeroed out, time 30299.90 -Momenta zeroed out, time 30399.90 -Momenta zeroed out, time 30499.90 -Momenta zeroed out, time 30599.90 -Momenta zeroed out, time 30699.90 -Momenta zeroed out, time 30799.90 -Momenta zeroed out, time 30899.90 -Velocities reset to random values, time 30999.90 -Momenta zeroed out, time 30999.90 -Momenta zeroed out, time 31099.90 -Momenta zeroed out, time 31199.90 -Momenta zeroed out, time 31299.90 -Momenta zeroed out, time 31399.90 -Momenta zeroed out, time 31499.90 -Momenta zeroed out, time 31599.90 -Momenta zeroed out, time 31699.90 -Momenta zeroed out, time 31799.90 -Momenta zeroed out, time 31899.90 -Velocities reset to random values, time 31999.90 -Momenta zeroed out, time 31999.90 -Momenta zeroed out, time 32099.90 -Momenta zeroed out, time 32199.90 -Momenta zeroed out, time 32299.90 -Momenta zeroed out, time 32399.90 -Momenta zeroed out, time 32499.90 -Momenta zeroed out, time 32599.90 -Momenta zeroed out, time 32699.90 -Momenta zeroed out, time 32799.90 -Momenta zeroed out, time 32899.90 -Velocities reset to random values, time 32999.90 -Momenta zeroed out, time 32999.90 -Momenta zeroed out, time 33099.90 -Momenta zeroed out, time 33199.90 -Momenta zeroed out, time 33299.90 -Momenta zeroed out, time 33399.90 -Momenta zeroed out, time 33499.90 -Momenta zeroed out, time 33599.90 -Momenta zeroed out, time 33699.90 -Momenta zeroed out, time 33799.90 -Momenta zeroed out, time 33899.90 -Velocities reset to random values, time 33999.90 -Momenta zeroed out, time 33999.90 -Momenta zeroed out, time 34099.90 -Momenta zeroed out, time 34199.90 -Momenta zeroed out, time 34299.90 -Momenta zeroed out, time 34399.90 -Momenta zeroed out, time 34499.90 -Momenta zeroed out, time 34599.90 -Momenta zeroed out, time 34699.90 -Momenta zeroed out, time 34799.90 -Momenta zeroed out, time 34899.90 -Velocities reset to random values, time 34999.90 -Momenta zeroed out, time 34999.90 -Momenta zeroed out, time 35099.90 -Momenta zeroed out, time 35199.90 -Momenta zeroed out, time 35299.90 -Momenta zeroed out, time 35399.90 -Momenta zeroed out, time 35499.90 -Momenta zeroed out, time 35599.90 -Momenta zeroed out, time 35699.90 -Momenta zeroed out, time 35799.90 -Momenta zeroed out, time 35899.90 -Velocities reset to random values, time 35999.90 -Momenta zeroed out, time 35999.90 -Momenta zeroed out, time 36099.90 -Momenta zeroed out, time 36199.90 -Momenta zeroed out, time 36299.90 -Momenta zeroed out, time 36399.90 -Momenta zeroed out, time 36499.90 -Momenta zeroed out, time 36599.90 -Momenta zeroed out, time 36699.90 -Momenta zeroed out, time 36799.90 -Momenta zeroed out, time 36899.90 -Velocities reset to random values, time 36999.90 -Momenta zeroed out, time 36999.90 -Momenta zeroed out, time 37099.90 -Momenta zeroed out, time 37199.90 -Momenta zeroed out, time 37299.90 -Momenta zeroed out, time 37399.90 -Momenta zeroed out, time 37499.90 -Momenta zeroed out, time 37599.90 -Momenta zeroed out, time 37699.90 -Momenta zeroed out, time 37799.90 -Momenta zeroed out, time 37899.90 -Velocities reset to random values, time 37999.90 -Momenta zeroed out, time 37999.90 -Momenta zeroed out, time 38099.90 -Momenta zeroed out, time 38199.90 -Momenta zeroed out, time 38299.90 -Momenta zeroed out, time 38399.90 -Momenta zeroed out, time 38499.90 -Momenta zeroed out, time 38599.90 -Momenta zeroed out, time 38699.90 -Momenta zeroed out, time 38799.90 -Momenta zeroed out, time 38899.90 -Velocities reset to random values, time 38999.90 -Momenta zeroed out, time 38999.90 -Momenta zeroed out, time 39099.90 -Momenta zeroed out, time 39199.90 -Momenta zeroed out, time 39299.90 -Momenta zeroed out, time 39399.90 -Momenta zeroed out, time 39499.90 -Momenta zeroed out, time 39599.90 -Momenta zeroed out, time 39699.90 -Momenta zeroed out, time 39799.90 -Momenta zeroed out, time 39899.90 -Velocities reset to random values, time 39999.90 -Momenta zeroed out, time 39999.90 -Momenta zeroed out, time 40099.90 -Momenta zeroed out, time 40199.90 -Momenta zeroed out, time 40299.90 -Momenta zeroed out, time 40399.90 -Momenta zeroed out, time 40499.90 -Momenta zeroed out, time 40599.90 -Momenta zeroed out, time 40699.90 -Momenta zeroed out, time 40799.90 -Momenta zeroed out, time 40899.90 -Velocities reset to random values, time 40999.90 -Momenta zeroed out, time 40999.90 -Momenta zeroed out, time 41099.90 -Momenta zeroed out, time 41199.90 -Momenta zeroed out, time 41299.90 -Momenta zeroed out, time 41399.90 -Momenta zeroed out, time 41499.90 -Momenta zeroed out, time 41599.90 -Momenta zeroed out, time 41699.90 -Momenta zeroed out, time 41799.90 -Momenta zeroed out, time 41899.90 -Velocities reset to random values, time 41999.90 -Momenta zeroed out, time 41999.90 -Momenta zeroed out, time 42099.90 -Momenta zeroed out, time 42199.90 -Momenta zeroed out, time 42299.90 -Momenta zeroed out, time 42399.90 -Momenta zeroed out, time 42499.90 -Momenta zeroed out, time 42599.90 -Momenta zeroed out, time 42699.90 -Momenta zeroed out, time 42799.90 -Momenta zeroed out, time 42899.90 -Velocities reset to random values, time 42999.90 -Momenta zeroed out, time 42999.90 -Momenta zeroed out, time 43099.90 -Momenta zeroed out, time 43199.90 -Momenta zeroed out, time 43299.90 -Momenta zeroed out, time 43399.90 -Momenta zeroed out, time 43499.90 -Momenta zeroed out, time 43599.90 -Momenta zeroed out, time 43699.90 -Momenta zeroed out, time 43799.90 -Momenta zeroed out, time 43899.90 -Velocities reset to random values, time 43999.90 -Momenta zeroed out, time 43999.90 -Momenta zeroed out, time 44099.90 -Momenta zeroed out, time 44199.90 -Momenta zeroed out, time 44299.90 -Momenta zeroed out, time 44399.90 -Momenta zeroed out, time 44499.90 -Momenta zeroed out, time 44599.90 -Momenta zeroed out, time 44699.90 -Momenta zeroed out, time 44799.90 -Momenta zeroed out, time 44899.90 -Velocities reset to random values, time 44999.90 -Momenta zeroed out, time 44999.90 -Momenta zeroed out, time 45099.90 -Momenta zeroed out, time 45199.90 -Momenta zeroed out, time 45299.90 -Momenta zeroed out, time 45399.90 -Momenta zeroed out, time 45499.90 -Momenta zeroed out, time 45599.90 -Momenta zeroed out, time 45699.90 -Momenta zeroed out, time 45799.90 -Momenta zeroed out, time 45899.90 -Velocities reset to random values, time 45999.90 -Momenta zeroed out, time 45999.90 -Momenta zeroed out, time 46099.90 -Momenta zeroed out, time 46199.90 -Momenta zeroed out, time 46299.90 -Momenta zeroed out, time 46399.90 -Momenta zeroed out, time 46499.90 -Momenta zeroed out, time 46599.90 -Momenta zeroed out, time 46699.90 -Momenta zeroed out, time 46799.90 -Momenta zeroed out, time 46899.90 -Velocities reset to random values, time 46999.90 -Momenta zeroed out, time 46999.90 -Momenta zeroed out, time 47099.90 -Momenta zeroed out, time 47199.90 -Momenta zeroed out, time 47299.90 -Momenta zeroed out, time 47399.90 -Momenta zeroed out, time 47499.90 -Momenta zeroed out, time 47599.90 -Momenta zeroed out, time 47699.90 -Momenta zeroed out, time 47799.90 -Momenta zeroed out, time 47899.90 -Velocities reset to random values, time 47999.90 -Momenta zeroed out, time 47999.90 -Momenta zeroed out, time 48099.90 -Momenta zeroed out, time 48199.90 -Momenta zeroed out, time 48299.90 -Momenta zeroed out, time 48399.90 -Momenta zeroed out, time 48499.90 -Momenta zeroed out, time 48599.90 -Momenta zeroed out, time 48699.90 -Momenta zeroed out, time 48799.90 -Momenta zeroed out, time 48899.90 -Velocities reset to random values, time 48999.90 -Momenta zeroed out, time 48999.90 -Momenta zeroed out, time 49099.90 -Momenta zeroed out, time 49199.90 -Momenta zeroed out, time 49299.90 -Momenta zeroed out, time 49399.90 -Momenta zeroed out, time 49499.90 -Momenta zeroed out, time 49599.90 -Momenta zeroed out, time 49699.90 -Momenta zeroed out, time 49799.90 -Momenta zeroed out, time 49899.90 -Velocities reset to random values, time 49999.90 -Momenta zeroed out, time 49999.90 -Momenta zeroed out, time 50099.90 -Momenta zeroed out, time 50199.90 -Momenta zeroed out, time 50299.90 -Momenta zeroed out, time 50399.90 -Momenta zeroed out, time 50499.90 -Momenta zeroed out, time 50599.90 -Momenta zeroed out, time 50699.90 -Momenta zeroed out, time 50799.90 -Momenta zeroed out, time 50899.90 -Velocities reset to random values, time 50999.90 -Momenta zeroed out, time 50999.90 -Momenta zeroed out, time 51099.90 -Momenta zeroed out, time 51199.90 -Momenta zeroed out, time 51299.90 -Momenta zeroed out, time 51399.90 -Momenta zeroed out, time 51499.90 -Momenta zeroed out, time 51599.90 -Momenta zeroed out, time 51699.90 -Momenta zeroed out, time 51799.90 -Momenta zeroed out, time 51899.90 -Velocities reset to random values, time 51999.90 -Momenta zeroed out, time 51999.90 -Momenta zeroed out, time 52099.90 -Momenta zeroed out, time 52199.90 -Momenta zeroed out, time 52299.90 -Momenta zeroed out, time 52399.90 -Momenta zeroed out, time 52499.90 -Momenta zeroed out, time 52599.90 -Momenta zeroed out, time 52699.90 -Momenta zeroed out, time 52799.90 -Momenta zeroed out, time 52899.90 -Velocities reset to random values, time 52999.90 -Momenta zeroed out, time 52999.90 -Momenta zeroed out, time 53099.90 -Momenta zeroed out, time 53199.90 -Momenta zeroed out, time 53299.90 -Momenta zeroed out, time 53399.90 -Momenta zeroed out, time 53499.90 -Momenta zeroed out, time 53599.90 -Momenta zeroed out, time 53699.90 -Momenta zeroed out, time 53799.90 -Momenta zeroed out, time 53899.90 -Velocities reset to random values, time 53999.90 -Momenta zeroed out, time 53999.90 -Momenta zeroed out, time 54099.90 -Momenta zeroed out, time 54199.90 -Momenta zeroed out, time 54299.90 -Momenta zeroed out, time 54399.90 -Momenta zeroed out, time 54499.90 -Momenta zeroed out, time 54599.90 -Momenta zeroed out, time 54699.90 -Momenta zeroed out, time 54799.90 -Momenta zeroed out, time 54899.90 -Velocities reset to random values, time 54999.90 -Momenta zeroed out, time 54999.90 -Momenta zeroed out, time 55099.90 -Momenta zeroed out, time 55199.90 -Momenta zeroed out, time 55299.90 -Momenta zeroed out, time 55399.90 -Momenta zeroed out, time 55499.90 -Momenta zeroed out, time 55599.90 -Momenta zeroed out, time 55699.90 -Momenta zeroed out, time 55799.90 -Momenta zeroed out, time 55899.90 -Velocities reset to random values, time 55999.90 -Momenta zeroed out, time 55999.90 -Momenta zeroed out, time 56099.90 -Momenta zeroed out, time 56199.90 -Momenta zeroed out, time 56299.90 -Momenta zeroed out, time 56399.90 -Momenta zeroed out, time 56499.90 -Momenta zeroed out, time 56599.90 -Momenta zeroed out, time 56699.90 -Momenta zeroed out, time 56799.90 -Momenta zeroed out, time 56899.90 -Velocities reset to random values, time 56999.90 -Momenta zeroed out, time 56999.90 -Momenta zeroed out, time 57099.90 -Momenta zeroed out, time 57199.90 -Momenta zeroed out, time 57299.90 -Momenta zeroed out, time 57399.90 -Momenta zeroed out, time 57499.90 -Momenta zeroed out, time 57599.90 -Momenta zeroed out, time 57699.90 -Momenta zeroed out, time 57799.90 -Momenta zeroed out, time 57899.90 -Velocities reset to random values, time 57999.90 -Momenta zeroed out, time 57999.90 -Momenta zeroed out, time 58099.90 -Momenta zeroed out, time 58199.90 -Momenta zeroed out, time 58299.90 -Momenta zeroed out, time 58399.90 -Momenta zeroed out, time 58499.90 -Momenta zeroed out, time 58599.90 -Momenta zeroed out, time 58699.90 -Momenta zeroed out, time 58799.90 -Momenta zeroed out, time 58899.90 -Velocities reset to random values, time 58999.90 -Momenta zeroed out, time 58999.90 -Momenta zeroed out, time 59099.90 -Momenta zeroed out, time 59199.90 -Momenta zeroed out, time 59299.90 -Momenta zeroed out, time 59399.90 -Momenta zeroed out, time 59499.90 -Momenta zeroed out, time 59599.90 -Momenta zeroed out, time 59699.90 -Momenta zeroed out, time 59799.90 -Momenta zeroed out, time 59899.90 -Velocities reset to random values, time 59999.90 -Momenta zeroed out, time 59999.90 -Momenta zeroed out, time 60099.90 -Momenta zeroed out, time 60199.90 -Momenta zeroed out, time 60299.90 -Momenta zeroed out, time 60399.90 -Momenta zeroed out, time 60499.90 -Momenta zeroed out, time 60599.90 -Momenta zeroed out, time 60699.90 -Momenta zeroed out, time 60799.90 -Momenta zeroed out, time 60899.90 -Velocities reset to random values, time 60999.90 -Momenta zeroed out, time 60999.90 -Momenta zeroed out, time 61099.90 -Momenta zeroed out, time 61199.90 -Momenta zeroed out, time 61299.90 -Momenta zeroed out, time 61399.90 -Momenta zeroed out, time 61499.90 -Momenta zeroed out, time 61599.90 -Momenta zeroed out, time 61699.90 -Momenta zeroed out, time 61799.90 -Momenta zeroed out, time 61899.90 -Velocities reset to random values, time 61999.90 -Momenta zeroed out, time 61999.90 -Momenta zeroed out, time 62099.90 -Momenta zeroed out, time 62199.90 -Momenta zeroed out, time 62299.90 -Momenta zeroed out, time 62399.90 -Momenta zeroed out, time 62499.90 -Momenta zeroed out, time 62599.90 -Momenta zeroed out, time 62699.90 -Momenta zeroed out, time 62799.90 -Momenta zeroed out, time 62899.90 -Velocities reset to random values, time 62999.90 -Momenta zeroed out, time 62999.90 -Momenta zeroed out, time 63099.90 -Momenta zeroed out, time 63199.90 -Momenta zeroed out, time 63299.80 -Momenta zeroed out, time 63399.80 -Momenta zeroed out, time 63499.80 -Momenta zeroed out, time 63599.80 -Momenta zeroed out, time 63699.80 -Momenta zeroed out, time 63799.80 -Momenta zeroed out, time 63899.80 -Velocities reset to random values, time 63999.80 -Momenta zeroed out, time 63999.80 -Momenta zeroed out, time 64099.80 -Momenta zeroed out, time 64199.80 -Momenta zeroed out, time 64299.80 -Momenta zeroed out, time 64399.80 -Momenta zeroed out, time 64499.80 -Momenta zeroed out, time 64599.80 -Momenta zeroed out, time 64699.80 -Momenta zeroed out, time 64799.80 -Momenta zeroed out, time 64899.80 -Velocities reset to random values, time 64999.80 -Momenta zeroed out, time 64999.80 -Momenta zeroed out, time 65099.80 -Momenta zeroed out, time 65199.80 -Momenta zeroed out, time 65299.80 -Momenta zeroed out, time 65399.80 -Momenta zeroed out, time 65499.80 -Momenta zeroed out, time 65599.80 -Momenta zeroed out, time 65699.80 -Momenta zeroed out, time 65799.80 -Momenta zeroed out, time 65899.80 -Velocities reset to random values, time 65999.80 -Momenta zeroed out, time 65999.80 -Momenta zeroed out, time 66099.80 -Momenta zeroed out, time 66199.80 -Momenta zeroed out, time 66299.80 -Momenta zeroed out, time 66399.80 -Momenta zeroed out, time 66499.80 -Momenta zeroed out, time 66599.80 -Momenta zeroed out, time 66699.80 -Momenta zeroed out, time 66799.80 -Momenta zeroed out, time 66899.80 -Velocities reset to random values, time 66999.80 -Momenta zeroed out, time 66999.80 -Momenta zeroed out, time 67099.80 -Momenta zeroed out, time 67199.80 -Momenta zeroed out, time 67299.80 -Momenta zeroed out, time 67399.80 -Momenta zeroed out, time 67499.80 -Momenta zeroed out, time 67599.80 -Momenta zeroed out, time 67699.80 -Momenta zeroed out, time 67799.80 -Momenta zeroed out, time 67899.80 -Velocities reset to random values, time 67999.80 -Momenta zeroed out, time 67999.80 -Momenta zeroed out, time 68099.80 -Momenta zeroed out, time 68199.80 -Momenta zeroed out, time 68299.80 -Momenta zeroed out, time 68399.80 -Momenta zeroed out, time 68499.80 -Momenta zeroed out, time 68599.80 -Momenta zeroed out, time 68699.80 -Momenta zeroed out, time 68799.80 -Momenta zeroed out, time 68899.80 -Velocities reset to random values, time 68999.80 -Momenta zeroed out, time 68999.80 -Momenta zeroed out, time 69099.80 -Momenta zeroed out, time 69199.80 -Momenta zeroed out, time 69299.80 -Momenta zeroed out, time 69399.80 -Momenta zeroed out, time 69499.80 -Momenta zeroed out, time 69599.80 -Momenta zeroed out, time 69699.80 -Momenta zeroed out, time 69799.80 -Momenta zeroed out, time 69899.80 -Velocities reset to random values, time 69999.80 -Momenta zeroed out, time 69999.80 -Momenta zeroed out, time 70099.80 -Momenta zeroed out, time 70199.80 -Momenta zeroed out, time 70299.80 -Momenta zeroed out, time 70399.80 -Momenta zeroed out, time 70499.80 -Momenta zeroed out, time 70599.80 -Momenta zeroed out, time 70699.80 -Momenta zeroed out, time 70799.80 -Momenta zeroed out, time 70899.80 -Velocities reset to random values, time 70999.80 -Momenta zeroed out, time 70999.80 -Momenta zeroed out, time 71099.80 -Momenta zeroed out, time 71199.80 -Momenta zeroed out, time 71299.80 -Momenta zeroed out, time 71399.80 -Momenta zeroed out, time 71499.80 -Momenta zeroed out, time 71599.80 -Momenta zeroed out, time 71699.80 -Momenta zeroed out, time 71799.80 -Momenta zeroed out, time 71899.80 -Velocities reset to random values, time 71999.80 -Momenta zeroed out, time 71999.80 -Momenta zeroed out, time 72099.80 -Momenta zeroed out, time 72199.80 -Momenta zeroed out, time 72299.80 -Momenta zeroed out, time 72399.80 -Momenta zeroed out, time 72499.80 -Momenta zeroed out, time 72599.80 -Momenta zeroed out, time 72699.80 -Momenta zeroed out, time 72799.80 -Momenta zeroed out, time 72899.80 -Velocities reset to random values, time 72999.80 -Momenta zeroed out, time 72999.80 -Momenta zeroed out, time 73099.80 -Momenta zeroed out, time 73199.80 -Momenta zeroed out, time 73299.80 -Momenta zeroed out, time 73399.80 -Momenta zeroed out, time 73499.80 -Momenta zeroed out, time 73599.80 -Momenta zeroed out, time 73699.80 -Momenta zeroed out, time 73799.80 -Momenta zeroed out, time 73899.80 -Velocities reset to random values, time 73999.80 -Momenta zeroed out, time 73999.80 -Momenta zeroed out, time 74099.80 -Momenta zeroed out, time 74199.80 -Momenta zeroed out, time 74299.80 -Momenta zeroed out, time 74399.80 -Momenta zeroed out, time 74499.80 -Momenta zeroed out, time 74599.80 -Momenta zeroed out, time 74699.80 -Momenta zeroed out, time 74799.80 -Momenta zeroed out, time 74899.80 -Velocities reset to random values, time 74999.80 -Momenta zeroed out, time 74999.80 -Momenta zeroed out, time 75099.80 -Momenta zeroed out, time 75199.80 -Momenta zeroed out, time 75299.80 -Momenta zeroed out, time 75399.80 -Momenta zeroed out, time 75499.80 -Momenta zeroed out, time 75599.80 -Momenta zeroed out, time 75699.80 -Momenta zeroed out, time 75799.80 -Momenta zeroed out, time 75899.80 -Velocities reset to random values, time 75999.80 -Momenta zeroed out, time 75999.80 -Momenta zeroed out, time 76099.80 -Momenta zeroed out, time 76199.80 -Momenta zeroed out, time 76299.80 -Momenta zeroed out, time 76399.80 -Momenta zeroed out, time 76499.80 -Momenta zeroed out, time 76599.80 -Momenta zeroed out, time 76699.80 -Momenta zeroed out, time 76799.80 -Momenta zeroed out, time 76899.80 -Velocities reset to random values, time 76999.80 -Momenta zeroed out, time 76999.80 -Momenta zeroed out, time 77099.80 -Momenta zeroed out, time 77199.80 -Momenta zeroed out, time 77299.80 -Momenta zeroed out, time 77399.80 -Momenta zeroed out, time 77499.80 -Momenta zeroed out, time 77599.80 -Momenta zeroed out, time 77699.80 -Momenta zeroed out, time 77799.80 -Momenta zeroed out, time 77899.80 -Velocities reset to random values, time 77999.80 -Momenta zeroed out, time 77999.80 -Momenta zeroed out, time 78099.80 -Momenta zeroed out, time 78199.80 -Momenta zeroed out, time 78299.80 -Momenta zeroed out, time 78399.80 -Momenta zeroed out, time 78499.80 -Momenta zeroed out, time 78599.80 -Momenta zeroed out, time 78699.80 -Momenta zeroed out, time 78799.80 -Momenta zeroed out, time 78899.80 -Velocities reset to random values, time 78999.80 -Momenta zeroed out, time 78999.80 -Momenta zeroed out, time 79099.80 -Momenta zeroed out, time 79199.80 -Momenta zeroed out, time 79299.80 -Momenta zeroed out, time 79399.80 -Momenta zeroed out, time 79499.80 -Momenta zeroed out, time 79599.80 -Momenta zeroed out, time 79699.80 -Momenta zeroed out, time 79799.80 -Momenta zeroed out, time 79899.80 -Velocities reset to random values, time 79999.80 -Momenta zeroed out, time 79999.80 -Momenta zeroed out, time 80099.80 -Momenta zeroed out, time 80199.80 -Momenta zeroed out, time 80299.80 -Momenta zeroed out, time 80399.80 -Momenta zeroed out, time 80499.80 -Momenta zeroed out, time 80599.80 -Momenta zeroed out, time 80699.80 -Momenta zeroed out, time 80799.80 -Momenta zeroed out, time 80899.80 -Velocities reset to random values, time 80999.80 -Momenta zeroed out, time 80999.80 -Momenta zeroed out, time 81099.80 -Momenta zeroed out, time 81199.80 -Momenta zeroed out, time 81299.80 -Momenta zeroed out, time 81399.80 -Momenta zeroed out, time 81499.80 -Momenta zeroed out, time 81599.80 -Momenta zeroed out, time 81699.80 -Momenta zeroed out, time 81799.80 -Momenta zeroed out, time 81899.80 -Velocities reset to random values, time 81999.80 -Momenta zeroed out, time 81999.80 -Momenta zeroed out, time 82099.80 -Momenta zeroed out, time 82199.80 -Momenta zeroed out, time 82299.80 -Momenta zeroed out, time 82399.80 -Momenta zeroed out, time 82499.80 -Momenta zeroed out, time 82599.80 -Momenta zeroed out, time 82699.80 -Momenta zeroed out, time 82799.80 -Momenta zeroed out, time 82899.80 -Velocities reset to random values, time 82999.80 -Momenta zeroed out, time 82999.80 -Momenta zeroed out, time 83099.80 -Momenta zeroed out, time 83199.80 -Momenta zeroed out, time 83299.80 -Momenta zeroed out, time 83399.80 -Momenta zeroed out, time 83499.80 -Momenta zeroed out, time 83599.80 -Momenta zeroed out, time 83699.80 -Momenta zeroed out, time 83799.80 -Momenta zeroed out, time 83899.80 -Velocities reset to random values, time 83999.80 -Momenta zeroed out, time 83999.80 -Momenta zeroed out, time 84099.80 -Momenta zeroed out, time 84199.80 -Momenta zeroed out, time 84299.80 -Momenta zeroed out, time 84399.80 -Momenta zeroed out, time 84499.80 -Momenta zeroed out, time 84599.80 -Momenta zeroed out, time 84699.80 -Momenta zeroed out, time 84799.80 -Momenta zeroed out, time 84899.80 -Velocities reset to random values, time 84999.80 -Momenta zeroed out, time 84999.80 -Momenta zeroed out, time 85099.80 -Momenta zeroed out, time 85199.80 -Momenta zeroed out, time 85299.80 -Momenta zeroed out, time 85399.80 -Momenta zeroed out, time 85499.80 -Momenta zeroed out, time 85599.80 -Momenta zeroed out, time 85699.80 -Momenta zeroed out, time 85799.80 -Momenta zeroed out, time 85899.80 -Velocities reset to random values, time 85999.80 -Momenta zeroed out, time 85999.80 -Momenta zeroed out, time 86099.80 -Momenta zeroed out, time 86199.80 -Momenta zeroed out, time 86299.80 -Momenta zeroed out, time 86399.80 -Momenta zeroed out, time 86499.80 -Momenta zeroed out, time 86599.80 -Momenta zeroed out, time 86699.80 -Momenta zeroed out, time 86799.80 -Momenta zeroed out, time 86899.80 -Velocities reset to random values, time 86999.80 -Momenta zeroed out, time 86999.80 -Momenta zeroed out, time 87099.80 -Momenta zeroed out, time 87199.80 -Momenta zeroed out, time 87299.80 -Momenta zeroed out, time 87399.80 -Momenta zeroed out, time 87499.80 -Momenta zeroed out, time 87599.80 -Momenta zeroed out, time 87699.80 -Momenta zeroed out, time 87799.80 -Momenta zeroed out, time 87899.80 -Velocities reset to random values, time 87999.80 -Momenta zeroed out, time 87999.80 -Momenta zeroed out, time 88099.80 -Momenta zeroed out, time 88199.80 -Momenta zeroed out, time 88299.80 -Momenta zeroed out, time 88399.80 -Momenta zeroed out, time 88499.80 -Momenta zeroed out, time 88599.80 -Momenta zeroed out, time 88699.80 -Momenta zeroed out, time 88799.80 -Momenta zeroed out, time 88899.80 -Velocities reset to random values, time 88999.80 -Momenta zeroed out, time 88999.80 -Momenta zeroed out, time 89099.80 -Momenta zeroed out, time 89199.80 -Momenta zeroed out, time 89299.80 -Momenta zeroed out, time 89399.80 -Momenta zeroed out, time 89499.80 -Momenta zeroed out, time 89599.80 -Momenta zeroed out, time 89699.80 -Momenta zeroed out, time 89799.80 -Momenta zeroed out, time 89899.80 -Velocities reset to random values, time 89999.80 -Momenta zeroed out, time 89999.80 -Momenta zeroed out, time 90099.80 -Momenta zeroed out, time 90199.80 -Momenta zeroed out, time 90299.80 -Momenta zeroed out, time 90399.80 -Momenta zeroed out, time 90499.80 -Momenta zeroed out, time 90599.80 -Momenta zeroed out, time 90699.80 -Momenta zeroed out, time 90799.80 -Momenta zeroed out, time 90899.80 -Velocities reset to random values, time 90999.80 -Momenta zeroed out, time 90999.80 -Momenta zeroed out, time 91099.80 -Momenta zeroed out, time 91199.80 -Momenta zeroed out, time 91299.80 -Momenta zeroed out, time 91399.80 -Momenta zeroed out, time 91499.80 -Momenta zeroed out, time 91599.80 -Momenta zeroed out, time 91699.80 -Momenta zeroed out, time 91799.80 -Momenta zeroed out, time 91899.80 -Velocities reset to random values, time 91999.80 -Momenta zeroed out, time 91999.80 -Momenta zeroed out, time 92099.80 -Momenta zeroed out, time 92199.80 -Momenta zeroed out, time 92299.80 -Momenta zeroed out, time 92399.80 -Momenta zeroed out, time 92499.80 -Momenta zeroed out, time 92599.80 -Momenta zeroed out, time 92699.80 -Momenta zeroed out, time 92799.80 -Momenta zeroed out, time 92899.80 -Velocities reset to random values, time 92999.80 -Momenta zeroed out, time 92999.80 -Momenta zeroed out, time 93099.80 -Momenta zeroed out, time 93199.80 -Momenta zeroed out, time 93299.80 -Momenta zeroed out, time 93399.80 -Momenta zeroed out, time 93499.80 -Momenta zeroed out, time 93599.80 -Momenta zeroed out, time 93699.80 -Momenta zeroed out, time 93799.80 -Momenta zeroed out, time 93899.80 -Velocities reset to random values, time 93999.80 -Momenta zeroed out, time 93999.80 -Momenta zeroed out, time 94099.80 -Momenta zeroed out, time 94199.80 -Momenta zeroed out, time 94299.80 -Momenta zeroed out, time 94399.80 -Momenta zeroed out, time 94499.80 -Momenta zeroed out, time 94599.80 -Momenta zeroed out, time 94699.80 -Momenta zeroed out, time 94799.80 -Momenta zeroed out, time 94899.80 -Velocities reset to random values, time 94999.80 -Momenta zeroed out, time 94999.80 -Momenta zeroed out, time 95099.80 -Momenta zeroed out, time 95199.80 -Momenta zeroed out, time 95299.80 -Momenta zeroed out, time 95399.80 -Momenta zeroed out, time 95499.80 -Momenta zeroed out, time 95599.80 -Momenta zeroed out, time 95699.80 -Momenta zeroed out, time 95799.80 -Momenta zeroed out, time 95899.80 -Velocities reset to random values, time 95999.80 -Momenta zeroed out, time 95999.80 -Momenta zeroed out, time 96099.80 -Momenta zeroed out, time 96199.80 -Momenta zeroed out, time 96299.80 -Momenta zeroed out, time 96399.80 -Momenta zeroed out, time 96499.80 -Momenta zeroed out, time 96599.80 -Momenta zeroed out, time 96699.80 -Momenta zeroed out, time 96799.80 -Momenta zeroed out, time 96899.80 -Velocities reset to random values, time 96999.80 -Momenta zeroed out, time 96999.80 -Momenta zeroed out, time 97099.80 -Momenta zeroed out, time 97199.80 -Momenta zeroed out, time 97299.80 -Momenta zeroed out, time 97399.80 -Momenta zeroed out, time 97499.80 -Momenta zeroed out, time 97599.80 -Momenta zeroed out, time 97699.80 -Momenta zeroed out, time 97799.80 -Momenta zeroed out, time 97899.80 -Velocities reset to random values, time 97999.80 -Momenta zeroed out, time 97999.80 -Momenta zeroed out, time 98099.80 -Momenta zeroed out, time 98199.80 -Momenta zeroed out, time 98299.80 -Momenta zeroed out, time 98399.80 -Momenta zeroed out, time 98499.80 -Momenta zeroed out, time 98599.80 -Momenta zeroed out, time 98699.80 -Momenta zeroed out, time 98799.80 -Momenta zeroed out, time 98899.80 -Velocities reset to random values, time 98999.80 -Momenta zeroed out, time 98999.80 -Momenta zeroed out, time 99099.80 -Momenta zeroed out, time 99199.80 -Momenta zeroed out, time 99299.80 -Momenta zeroed out, time 99399.80 -Momenta zeroed out, time 99499.80 -Momenta zeroed out, time 99599.80 -Momenta zeroed out, time 99699.80 -Momenta zeroed out, time 99799.80 -Momenta zeroed out, time 99899.80 -Velocities reset to random values, time 99999.80 -Momenta zeroed out, time 99999.80 =================================== Timing =================================== - MD calculations setup: 3.90625E-03 - Energy & gradient evaluation: 2.74824E+02 + MD calculations setup: 1.17188E-02 + Energy & gradient evaluation: 2.59895E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 - MD steps: 3.08977E+02 + MD steps: 2.87613E+02 ============================ End of MD calculation ===========================