********************************************************************************
### LAST MODIFIED 03/28/12 23:29 by czarek
++++ Compile info ++++
- Version 2.5 build 298
- compiled Thu Jul 5 05:49:13 2012
+ Version 2.5 build 303
+ compiled Mon Jul 23 17:44:56 2012
compiled by jal47@matrix.chem.cornell.edu
OS name: Linux
OS release: 2.6.34.9-69.fc13.x86_64
Maximum velocity threshold to reduce velocities: 20.00000
Frequency of property output: 10000
Frequency of coordinate output: 10000
-Berendsen bath calculation
- Temperature: 300.00000
- Coupling constant (tau): 1.00000
-Momenta will be reset at zero every 1000 steps
-Velocities will be reset at random every 10000 steps
+Microcanonical mode calculation
============================== End of MD run setup =============================
maximum acceleration 4.85027E+00
-Momenta zeroed out, time 99.90
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-Velocities reset to random values, time 999.90
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-Velocities reset to random values, time 1999.90
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-Velocities reset to random values, time 2999.90
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-Velocities reset to random values, time 3999.90
-Momenta zeroed out, time 3999.90
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-Velocities reset to random values, time 4999.90
-Momenta zeroed out, time 4999.90
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-Velocities reset to random values, time 5999.90
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-Velocities reset to random values, time 6999.90
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-Velocities reset to random values, time 7999.90
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-Velocities reset to random values, time 8999.90
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-Velocities reset to random values, time 9999.90
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-Velocities reset to random values, time 10999.90
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-Velocities reset to random values, time 11999.90
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-Velocities reset to random values, time 12999.90
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-Velocities reset to random values, time 13999.90
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-Velocities reset to random values, time 14999.90
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-Velocities reset to random values, time 15999.90
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-Velocities reset to random values, time 16999.90
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-Velocities reset to random values, time 17999.90
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-Velocities reset to random values, time 18999.90
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-Velocities reset to random values, time 19999.90
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-Velocities reset to random values, time 20999.90
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-Velocities reset to random values, time 21999.90
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-Velocities reset to random values, time 22999.90
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-Velocities reset to random values, time 23999.90
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-Velocities reset to random values, time 24999.90
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-Velocities reset to random values, time 25999.90
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-Velocities reset to random values, time 26999.90
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-Velocities reset to random values, time 27999.90
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-Velocities reset to random values, time 28999.90
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-Velocities reset to random values, time 29999.90
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-Velocities reset to random values, time 30999.90
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-Velocities reset to random values, time 31999.90
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-Velocities reset to random values, time 32999.90
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-Velocities reset to random values, time 33999.90
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-Velocities reset to random values, time 34999.90
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-Velocities reset to random values, time 35999.90
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-Velocities reset to random values, time 36999.90
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-Velocities reset to random values, time 37999.90
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-Velocities reset to random values, time 38999.90
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-Velocities reset to random values, time 39999.90
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-Velocities reset to random values, time 41999.90
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-Velocities reset to random values, time 43999.90
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-Velocities reset to random values, time 44999.90
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-Velocities reset to random values, time 45999.90
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-Velocities reset to random values, time 46999.90
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-Velocities reset to random values, time 47999.90
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-Velocities reset to random values, time 50999.90
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-Velocities reset to random values, time 51999.90
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-Velocities reset to random values, time 52999.90
-Momenta zeroed out, time 52999.90
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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
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-Velocities reset to random values, time 55999.90
-Momenta zeroed out, time 55999.90
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-Velocities reset to random values, time 56999.90
-Momenta zeroed out, time 56999.90
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-Velocities reset to random values, time 57999.90
-Momenta zeroed out, time 57999.90
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-Velocities reset to random values, time 58999.90
-Momenta zeroed out, time 58999.90
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-Velocities reset to random values, time 59999.90
-Momenta zeroed out, time 59999.90
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-Momenta zeroed out, time 60999.90
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-Velocities reset to random values, time 61999.90
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-Velocities reset to random values, time 62999.90
-Momenta zeroed out, time 62999.90
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-Velocities reset to random values, time 63999.90
-Momenta zeroed out, time 63999.90
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-Velocities reset to random values, time 64999.90
-Momenta zeroed out, time 64999.90
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-Velocities reset to random values, time 65999.90
-Momenta zeroed out, time 65999.90
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-Velocities reset to random values, time 66999.90
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-Velocities reset to random values, time 67999.90
-Momenta zeroed out, time 67999.90
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-Velocities reset to random values, time 68999.90
-Momenta zeroed out, time 68999.90
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-Momenta zeroed out, time 74999.90
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-Velocities reset to random values, time 82999.90
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-Velocities reset to random values, time 84999.90
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-Velocities reset to random values, time 85999.90
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-Velocities reset to random values, time 86999.90
-Momenta zeroed out, time 86999.90
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-Velocities reset to random values, time 87999.90
-Momenta zeroed out, time 87999.90
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-Velocities reset to random values, time 88999.90
-Momenta zeroed out, time 88999.90
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-Velocities reset to random values, time 89999.90
-Momenta zeroed out, time 89999.90
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-Velocities reset to random values, time 90999.90
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-Velocities reset to random values, time 91999.90
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-Velocities reset to random values, time 97999.90
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-Velocities reset to random values, time 98999.90
-Momenta zeroed out, time 98999.90
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-Velocities reset to random values, time 99999.90
-Momenta zeroed out, time 99999.90
=================================== Timing ===================================
- MD calculations setup: 3.90625E-03
- Energy & gradient evaluation: 2.74480E+02
+ MD calculations setup: 1.17188E-02
+ Energy & gradient evaluation: 4.71867E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 3.06910E+02
+ MD steps: 5.30824E+02
============================ End of MD calculation ===========================
CG processor 0 is finishing work.
- Total wall clock time 309.003906250000 sec
+ Total wall clock time 541.898437500000 sec
projects / unres.git / blobdiff