X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMD%2Fwith_constrains%2FBerendsen%2Fff_1l2y%2Ffort.2;fp=examples%2Funres%2Fnew%2FMD%2Fwith_constrains%2FBerendsen%2Fff_1l2y%2Ffort.2;h=d7cafe4b249a8b9e37fae6c2eea1ed987f816dc5;hb=39bffec2e960cdaa362c075425c0aa94bbd673c9;hp=cff2e6961ea1561cdff03817b9369002a5fe4057;hpb=036e8e1e671a1293c1f636d9246e3dfd74f38ec1;p=unres.git diff --git a/examples/unres/new/MD/with_constrains/Berendsen/ff_1l2y/fort.2 b/examples/unres/new/MD/with_constrains/Berendsen/ff_1l2y/fort.2 index cff2e69..d7cafe4 100644 --- a/examples/unres/new/MD/with_constrains/Berendsen/ff_1l2y/fort.2 +++ b/examples/unres/new/MD/with_constrains/Berendsen/ff_1l2y/fort.2 @@ -173,8 +173,7 @@ 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 + acceleration/energy drift too large 6.5420Momenta zeroed out, time 25199.80 Momenta zeroed out, time 25399.80 Momenta zeroed out, time 25599.80 Momenta zeroed out, time 25799.80 @@ -259,8 +258,9 @@ 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 - acceleration/energy drift too large 7.47297317560170 - 65.3334085754330 splMomenta zeroed out, time 40999.80 +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 @@ -281,17 +281,13 @@ 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 + acceleration/energy drift too large 4.81559755759616 + 37.7405816783923 split increased to 2 itime 223128 + itsplit 1 + acceleration/energy drift too large 3.14414939439197 + 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 zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,Momenta zeroed out, time 46599.80 Momenta zeroed out, time 46799.80 Momenta zeroed out, time 46999.80 Momenta zeroed out, time 47199.80 @@ -299,10 +295,7 @@ 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 zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,Momenta zeroed out, time 48599.80 Momenta zeroed out, time 48799.80 Momenta zeroed out, time 48999.80 Momenta zeroed out, time 49199.80 @@ -310,10 +303,7 @@ 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 zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,Momenta zeroed out, time 50599.80 Momenta zeroed out, time 50799.80 Momenta zeroed out, time 50999.80 Momenta zeroed out, time 51199.80 @@ -321,10 +311,7 @@ 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 zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,Momenta zeroed out, time 52599.80 Momenta zeroed out, time 52799.80 Momenta zeroed out, time 52999.80 Momenta zeroed out, time 53199.80 @@ -332,10 +319,7 @@ 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 zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,Momenta zeroed out, time 54599.80 Momenta zeroed out, time 54799.80 Momenta zeroed out, time 54999.80 Momenta zeroed out, time 55199.80 @@ -435,6 +419,9 @@ Momenta zeroed out, time 71999.80 Momenta zeroed out, time 72199.80 Momenta zeroed out, time 72399.80 Momenta zeroed out, time 72599.80 + acceleration/energy drift too large 4.93478798704660 + 14.5878510195389 split increased to 2 itime 363815 + itsplit 1 Momenta zeroed out, time 72799.80 Momenta zeroed out, time 72999.80 Momenta zeroed out, time 73199.80 @@ -563,138 +550,61 @@ 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,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta 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,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta 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,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta 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,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta 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,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta 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,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta 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,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta 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 zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,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,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta 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 zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,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,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta 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 zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,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,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta 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 zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,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,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta 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 zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,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,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta 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,Momenta zeroed out, time Momenta zeroed out,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 zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,Momenta zeroed out, time 122599.80 Momenta zeroed out, time 122799.80 Momenta zeroed out, time 122999.80 Momenta zeroed out, time 123199.80 @@ -702,10 +612,7 @@ 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 zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,Momenta zeroed out, time 124599.80 Momenta zeroed out, time 124799.80 Momenta zeroed out, time 124999.80 Momenta zeroed out, time 125199.80 @@ -713,6 +620,9 @@ 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 zerMomenta 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 @@ -1123,29 +1033,21 @@ 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: 3.90625E-03 - Energy & gradient evaluation: 3.76172E+02 - Stochastic MD setup: 0.00000E+00 - Stochastic MD step setup: 0.00000E+00 - MD steps: 4.09543E+02 - - -============================ End of MD calculation =========================== - 7.81250E-03 - Energy & gradient evaluation: 3.75848E+02 + MD calculations setup: 7.81250E-03 + Energy & gradient evaluation: 3.78402E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 - MD steps: 4.08406E+02 + MD steps: 4.12633E+02 -============================ End of MD calculation =========================== -erMomenta zeroed out, time 199599.80 +===================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 @@ -1154,10 +1056,15 @@ Momenta zeroed out, time 199999.80 =================================== Timing =================================== MD calculations setup: 3.90625E-03 - Energy & gradient evaluation: 3.75883E+02 + Energy & gradient evaluation: 3.81387E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 - MD steps: 4.09016E+02 + MD steps: 4.15691E+02 + + +============================ End of MD calculation =========================== +setup: 0.00000E+00 + MD steps: 4.09953E+02 ============================ End of MD calculation ===========================