Start reading THETA_PDB
End reading THETA_PDB
====================MD calculation start====================
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-Velocities reset to random values, time 52999.90
-Momenta zeroed out, time 52999.90
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-Momenta zeroed out, time 53199.90
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-Momenta zeroed out, time 53799.90
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-Velocities reset to random values, time 53999.90
-Momenta zeroed out, time 53999.90
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-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
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-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
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-Momenta zeroed out, time 56199.90
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-Momenta zeroed out, time 56699.90
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-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
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-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
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-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
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-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
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-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
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-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
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-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
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-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
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-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
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-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
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-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
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-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
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-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
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-Momenta zeroed out, time 76599.80
-Momenta zeroed out, time 76699.80
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-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
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-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
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-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
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-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
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-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
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-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
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-Momenta zeroed out, time 83799.80
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-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
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-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
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-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
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-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
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-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
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-Momenta zeroed out, time 92199.80
-Momenta zeroed out, time 92299.80
-Momenta zeroed out, time 92399.80
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-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
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-Velocities reset to random values, time 93999.80
-Momenta zeroed out, time 93999.80
-Momenta zeroed out, time 94099.80
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-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
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-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
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-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: 1.56250E-02
+ Energy & gradient evaluation: 4.82457E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 3.08977E+02
+ MD steps: 5.41137E+02
============================ End of MD calculation ===========================
projects / unres.git / blobdiff