public
Created

OUTPUT File Extract

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gistfile1.txt
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71
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step eng_tot temp_tot eng_cfg eng_vdw eng_cou eng_bnd eng_ang eng_dih eng_tet
time(ps) eng_pv temp_rot vir_cfg vir_vdw vir_cou vir_bnd vir_ang vir_con vir_tet
cpu (s) volume temp_shl eng_shl vir_shl alpha beta gamma vir_pmf press
 
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1 2.6814E+03 3.3117E+02 1.6616E+03 -1.1814E+02 1.8312E+03 3.5247E+03 2.5879E+02 -3.8350E+03 0.0000E+00
0.0 2.5785E+04 6.8687E+01 -6.7273E+04 -7.6310E+03 -1.8316E+03 -5.7811E+04 0.0000E+00 0.0000E+00 0.0000E+00
4.9 1.3300E+04 0.0000E+00 0.0000E+00 0.0000E+00 9.0000E+01 9.0000E+01 9.0000E+01 0.0000E+00 1.1911E+02
 
rolling 2.6814E+03 3.3117E+02 1.6616E+03 -1.1814E+02 1.8312E+03 3.5247E+03 2.5879E+02 -3.8350E+03 0.0000E+00
averages 2.5785E+04 6.8687E+01 -6.7273E+04 -7.6310E+03 -1.8316E+03 -5.7811E+04 0.0000E+00 0.0000E+00 0.0000E+00
1.3300E+04 0.0000E+00 0.0000E+00 0.0000E+00 9.0000E+01 9.0000E+01 9.0000E+01 0.0000E+00 1.1911E+02
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10000 -2.6078E+02 2.8483E+02 -1.1370E+03 -2.1505E+02 1.7299E+03 4.2139E+02 6.2871E+02 -3.7019E+03 0.0000E+00
5.0 -5.2748E+02 4.9165E+02 2.5532E+03 -7.0321E+03 -1.7301E+03 1.1315E+04 0.0000E+00 0.0000E+00 0.0000E+00
183.0 1.3079E+04 0.0000E+00 0.0000E+00 0.0000E+00 9.0000E+01 9.0000E+01 9.0000E+01 0.0000E+00 -1.4008E+00
 
rolling -2.4435E+02 2.9616E+02 -1.1555E+03 -2.2415E+02 1.7249E+03 4.3210E+02 6.1563E+02 -3.7040E+03 0.0000E+00
averages -2.4157E+02 4.8902E+02 1.8144E+03 -6.9205E+03 -1.7251E+03 1.0460E+04 0.0000E+00 0.0000E+00 0.0000E+00
1.3076E+04 0.0000E+00 0.0000E+00 0.0000E+00 9.0000E+01 9.0000E+01 9.0000E+01 0.0000E+00 1.2116E-02
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20000 -2.5889E+02 2.8825E+02 -1.1451E+03 -2.0292E+02 1.7335E+03 3.9560E+02 6.1866E+02 -3.6900E+03 0.0000E+00
10.0 8.8304E+01 5.1088E+02 7.3402E+02 -7.0796E+03 -1.7337E+03 9.5473E+03 0.0000E+00 0.0000E+00 0.0000E+00
361.7 1.3151E+04 0.0000E+00 0.0000E+00 0.0000E+00 9.0000E+01 9.0000E+01 9.0000E+01 0.0000E+00 1.8050E+00
 
rolling -2.4528E+02 2.9627E+02 -1.1562E+03 -2.1537E+02 1.7282E+03 4.0229E+02 6.1197E+02 -3.6833E+03 0.0000E+00
averages -2.3151E+02 5.4503E+02 1.7835E+03 -6.9322E+03 -1.7284E+03 1.0444E+04 0.0000E+00 0.0000E+00 0.0000E+00
1.3148E+04 0.0000E+00 0.0000E+00 0.0000E+00 9.0000E+01 9.0000E+01 9.0000E+01 0.0000E+00 6.6540E-02
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30000 -2.3993E+02 2.9292E+02 -1.1400E+03 -2.1098E+02 1.7396E+03 3.9191E+02 6.1275E+02 -3.6733E+03 0.0000E+00
15.0 -1.3778E+02 2.6721E+02 1.5005E+03 -6.8972E+03 -1.7398E+03 1.0138E+04 0.0000E+00 0.0000E+00 0.0000E+00
540.0 1.3193E+04 0.0000E+00 0.0000E+00 0.0000E+00 9.0000E+01 9.0000E+01 9.0000E+01 0.0000E+00 5.2274E-01
 
rolling -2.3963E+02 2.9666E+02 -1.1513E+03 -2.1234E+02 1.7314E+03 3.8900E+02 6.0916E+02 -3.6686E+03 0.0000E+00
averages -2.3665E+02 4.4878E+02 1.8203E+03 -6.9079E+03 -1.7316E+03 1.0460E+04 0.0000E+00 0.0000E+00 0.0000E+00
1.3192E+04 0.0000E+00 0.0000E+00 0.0000E+00 9.0000E+01 9.0000E+01 9.0000E+01 0.0000E+00 7.4946E-03
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40000 -2.3650E+02 3.1015E+02 -1.1892E+03 -1.9813E+02 1.7307E+03 3.7188E+02 5.9017E+02 -3.6838E+03 0.0000E+00
20.0 1.2653E+02 1.2016E+02 8.2587E+02 -7.0153E+03 -1.7309E+03 9.5720E+03 0.0000E+00 0.0000E+00 0.0000E+00
718.3 1.3248E+04 0.0000E+00 0.0000E+00 0.0000E+00 9.0000E+01 9.0000E+01 9.0000E+01 0.0000E+00 1.8686E+00
 
rolling -2.3716E+02 2.9678E+02 -1.1487E+03 -2.0704E+02 1.7305E+03 3.8250E+02 6.1815E+02 -3.6728E+03 0.0000E+00
averages -2.5736E+02 2.2484E+02 1.8928E+03 -6.9223E+03 -1.7307E+03 1.0546E+04 0.0000E+00 0.0000E+00 0.0000E+00
1.3249E+04 0.0000E+00 0.0000E+00 0.0000E+00 9.0000E+01 9.0000E+01 9.0000E+01 0.0000E+00 -1.1490E-01
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50000 -2.4133E+02 2.9189E+02 -1.1373E+03 -2.1231E+02 1.7388E+03 3.7374E+02 6.0971E+02 -3.6473E+03 0.0000E+00
25.0 -5.7103E+02 8.0774E+02 2.7904E+03 -6.8023E+03 -1.7391E+03 1.1332E+04 0.0000E+00 0.0000E+00 0.0000E+00
896.6 1.3254E+04 0.0000E+00 0.0000E+00 0.0000E+00 9.0000E+01 9.0000E+01 9.0000E+01 0.0000E+00 -1.7186E+00
 
rolling -2.3591E+02 2.9678E+02 -1.1470E+03 -2.0598E+02 1.7325E+03 3.7299E+02 6.0669E+02 -3.6531E+03 0.0000E+00
averages -2.3798E+02 7.8083E+02 1.8377E+03 -6.9326E+03 -1.7327E+03 1.0503E+04 0.0000E+00 0.0000E+00 0.0000E+00
1.3254E+04 0.0000E+00 0.0000E+00 0.0000E+00 9.0000E+01 9.0000E+01 9.0000E+01 0.0000E+00 -2.3586E-02
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60000 -2.4372E+02 2.8864E+02 -1.1292E+03 -1.9750E+02 1.7389E+03 3.8674E+02 6.1602E+02 -3.6734E+03 0.0000E+00
30.0 -1.6315E+01 1.6897E+01 1.1037E+03 -6.9443E+03 -1.7391E+03 9.7883E+03 0.0000E+00 0.0000E+00 0.0000E+00
1074.6 1.3273E+04 0.0000E+00 0.0000E+00 0.0000E+00 9.0000E+01 9.0000E+01 9.0000E+01 0.0000E+00 1.1594E+00
 
rolling -2.3899E+02 2.9638E+02 -1.1484E+03 -2.0446E+02 1.7351E+03 3.7627E+02 6.1526E+02 -3.6705E+03 0.0000E+00
averages -2.1782E+02 1.7289E+02 1.7693E+03 -6.9302E+03 -1.7353E+03 1.0435E+04 0.0000E+00 0.0000E+00 0.0000E+00
1.3273E+04 0.0000E+00 0.0000E+00 0.0000E+00 9.0000E+01 9.0000E+01 9.0000E+01 0.0000E+00 9.4170E-02
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70000 -2.2639E+02 2.9822E+02 -1.1409E+03 -1.9244E+02 1.7443E+03 3.7836E+02 5.8736E+02 -3.6585E+03 0.0000E+00
35.0 3.6800E+02 5.0467E+01 6.2908E+01 -7.0425E+03 -1.7445E+03 8.8504E+03 0.0000E+00 0.0000E+00 0.0000E+00
1252.8 1.3277E+04 0.0000E+00 0.0000E+00 0.0000E+00 9.0000E+01 9.0000E+01 9.0000E+01 0.0000E+00 3.0519E+00
 
rolling -2.4245E+02 2.9688E+02 -1.1529E+03 -2.0399E+02 1.7345E+03 3.7231E+02 6.1257E+02 -3.6683E+03 0.0000E+00
averages -2.0785E+02 1.4670E+02 1.7337E+03 -6.9516E+03 -1.7347E+03 1.0420E+04 0.0000E+00 0.0000E+00 0.0000E+00
1.3266E+04 0.0000E+00 0.0000E+00 0.0000E+00 9.0000E+01 9.0000E+01 9.0000E+01 0.0000E+00 1.6099E-01
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