+++ /dev/null
- Start reading THETA_PDB
- End reading THETA_PDB
-====================MD calculation start====================
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-Velocities reset to random values, time 37999.80
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-Velocities reset to random values, time 47999.80
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-Velocities reset to random values, time 55999.80
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-Velocities reset to random values, time 77999.80
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-Velocities reset to random values, time 87999.80
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-Velocities reset to random values, time 93999.80
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-Velocities reset to random values, time 103999.80
-Momenta zeroed out, time 103999.80
-Momenta zeroed out, time 104199.80
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-Momenta zeroed out, time 105199.80
-Momenta zeroed out, time 105399.80
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-Velocities reset to random values, time 105999.80
-Momenta zeroed out, time 105999.80
-Momenta zeroed out, time 106199.80
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-Momenta zeroed out, time 107399.80
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-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
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-Momenta zeroed out, time 108999.80
-Momenta zeroed out, time 109199.80
-Momenta zeroed out, time 109399.80
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-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
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-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
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-Momenta zeroed out, time 112999.80
-Momenta zeroed out, time 113199.80
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-Momenta zeroed out, time 113599.80
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-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
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-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
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-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
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-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
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-Momenta zeroed out, time 120399.80
-Momenta zeroed out, time 120599.80
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-Velocities reset to random values, time 121999.80
-Momenta zeroed out, time 121999.80
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-Momenta zeroed out, time 122999.80
-Momenta zeroed out, time 123199.80
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-Velocities reset to random values, time 123999.80
-Momenta zeroed out, time 123999.80
-Momenta zeroed out, time 124199.80
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-Velocities reset to random values, time 125999.80
-Momenta zeroed out, time 125999.80
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-Velocities reset to random values, time 127999.80
-Momenta zeroed out, time 127999.80
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-Velocities reset to random values, time 129999.80
-Momenta zeroed out, time 129999.80
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-Momenta zeroed out, time 130599.80
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-Momenta zeroed out, time 131199.80
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-Momenta zeroed out, time 131799.80
-Velocities reset to random values, time 131999.80
-Momenta zeroed out, time 131999.80
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-Momenta zeroed out, time 132399.80
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-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
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-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
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-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
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-Momenta zeroed out, time 139399.80
-Momenta zeroed out, time 139599.80
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-Momenta zeroed out, time 139999.80
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-Momenta zeroed out, time 141999.80
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-Momenta zeroed out, time 143999.80
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-Momenta zeroed out, time 145999.80
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-Momenta zeroed out, time 147999.80
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-Momenta zeroed out, time 151999.80
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-Momenta zeroed out, time 153999.80
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-Momenta zeroed out, time 155599.80
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-Momenta zeroed out, time 155999.80
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-Velocities reset to random values, time 165999.80
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-Velocities reset to random values, time 167999.80
-Momenta zeroed out, time 167999.80
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-Velocities reset to random values, time 171999.80
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-Velocities reset to random values, time 173999.80
-Momenta zeroed out, time 173999.80
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-Momenta zeroed out, time 175999.80
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-Velocities reset to random values, time 177999.80
-Momenta zeroed out, time 177999.80
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-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
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-Velocities reset to random values, time 181999.80
-Momenta zeroed out, time 181999.80
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-Velocities reset to random values, time 199999.80
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-
-
-=================================== 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
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-
-
-=================================== 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 ===========================
projects / unres.git / blobdiff