6858 lines
332 KiB
Plaintext
6858 lines
332 KiB
Plaintext
LAMMPS (11 Nov 2013)
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# created by fftool
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units real
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boundary p p p
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atom_style full
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bond_style harmonic
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angle_style harmonic
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dihedral_style opls
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special_bonds lj/coul 0.0 0.0 0.5
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read_data data.1.lmp
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1 = max bonds/atom
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10 = max angles/atom
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12 = max dihedrals/atom
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orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
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2 by 2 by 2 MPI processor grid
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1090 atoms
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729 bonds
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377 angles
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16 dihedrals
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5 = max # of 1-2 neighbors
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4 = max # of 1-3 neighbors
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8 = max # of 1-4 neighbors
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9 = max # of special neighbors
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# read_restart restart.*.lmp
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# reset_timestep 0
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pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
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pair_modify tail no
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kspace_style pppm 1.0e-4
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pair_coeff 1 1 none # CO-C CO-C
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pair_coeff 1 2 none # CO-C CD-
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pair_coeff 1 3 none # CO-C HD-
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pair_coeff 1 4 none # CO-C H1-H
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pair_coeff 1 5 none # CO-C OH-D
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pair_coeff 1 6 none # CO-C HO-D
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pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # CO-C Hw
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pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # CO-C Ow
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pair_coeff 2 2 none # CD- CD-
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pair_coeff 2 3 none # CD- HD-
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pair_coeff 2 4 none # CD- H1-H
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pair_coeff 2 5 none # CD- OH-D
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pair_coeff 2 6 none # CD- HO-D
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pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # CD- Hw
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pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 0.0 # CD- Ow
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pair_coeff 3 3 none # HD- HD-
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pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 0.0 # HD- H1-H
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pair_coeff 3 5 none # HD- OH-D
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pair_coeff 3 6 none # HD- HO-D
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pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HD- Hw
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pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow
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pair_coeff 4 4 none # H1-H H1-H
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pair_coeff 4 5 none # H1-H OH-D
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pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H1-H HO-D
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pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H1-H Hw
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pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H1-H Ow
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pair_coeff 5 5 none # OH-D OH-D
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pair_coeff 5 6 none # OH-D HO-D
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pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # OH-D Hw
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pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 1.0 # OH-D Ow
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pair_coeff 6 6 none # HO-D HO-D
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pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # HO-D Hw
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pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 1.0 # HO-D Ow
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pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
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pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
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pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
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variable nsteps equal 500000
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variable nprint equal ${nsteps}/500
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variable nprint equal 500000/500
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variable ndump equal ${nsteps}/100
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variable ndump equal 500000/100
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# variable nrestart equal ${nsteps}/10
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variable temp equal 300.0
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variable press equal 1.0
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neighbor 2.0 bin
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timestep 2.0
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# velocity all create ${temp} 12345
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thermo_style multi
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thermo ${nprint}
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thermo 1000
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fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
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fix fSHAKE all shake 0.0001 20 1000 b 2 4 5 a 6
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1 = # of size 2 clusters
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0 = # of size 3 clusters
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2 = # of size 4 clusters
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360 = # of frozen angles
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fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
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fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
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fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
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fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
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fix fNPT all npt temp 300 300 100 iso 1 1 500
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run 100000
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PPPM initialization ...
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G vector (1/distance) = 0.270213
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grid = 15 15 15
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stencil order = 5
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estimated absolute RMS force accuracy = 0.0169285
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estimated relative force accuracy = 5.09797e-05
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using double precision FFTs
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3d grid and FFT values/proc = 2744 512
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SHAKE stats (type/ave/delta) on step 0
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2 1.09 4.99625e-06
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4 0.945001 0
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5 1 1.58341e-05
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6 109.47 0.0012593
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Memory usage per processor = 9.53747 Mbytes
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---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
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TotEng = -266.5942 KinEng = 0.0000 Temp = 0.0000
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PotEng = -266.5942 E_bond = 0.0000 E_angle = 0.3094
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E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.3381
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E_coul = 19401.7505 E_long = -19476.3160 Press = 407.3990
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Volume = 19438.0383
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SHAKE stats (type/ave/delta) on step 1000
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2 1.08999 1.10103e-07
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4 0.944991 0
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5 0.999991 4.44135e-06
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6 109.47 0.000373678
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---------------- Step 1000 ----- CPU = 2.4112 (sec) ----------------
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TotEng = -3303.1697 KinEng = 660.4825 Temp = 304.9241
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PotEng = -3963.6522 E_bond = 0.2441 E_angle = 0.3964
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E_dihed = 0.4423 E_impro = 0.0000 E_vdwl = 734.2357
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E_coul = 14979.8524 E_long = -19678.8231 Press = -980.3627
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Volume = 12324.5850
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SHAKE stats (type/ave/delta) on step 2000
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2 1.08999 1.07296e-06
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4 0.944996 0
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5 0.999996 5.88425e-06
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6 109.47 0.000490378
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---------------- Step 2000 ----- CPU = 5.0144 (sec) ----------------
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TotEng = -3341.5204 KinEng = 666.5316 Temp = 307.7168
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PotEng = -4008.0521 E_bond = 0.3361 E_angle = 1.6404
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E_dihed = 0.3679 E_impro = 0.0000 E_vdwl = 793.9706
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E_coul = 14873.7898 E_long = -19678.1568 Press = 789.0396
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Volume = 10983.0857
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SHAKE stats (type/ave/delta) on step 3000
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2 1.08998 1.1042e-06
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4 0.944982 0
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5 0.999982 1.25732e-05
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6 109.47 0.000883506
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---------------- Step 3000 ----- CPU = 7.7232 (sec) ----------------
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TotEng = -3406.7096 KinEng = 625.0543 Temp = 288.5680
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PotEng = -4031.7639 E_bond = 0.2351 E_angle = 1.4423
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E_dihed = 0.2326 E_impro = 0.0000 E_vdwl = 772.1143
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E_coul = 14872.7462 E_long = -19678.5345 Press = 118.7315
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Volume = 10948.6823
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SHAKE stats (type/ave/delta) on step 4000
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2 1.09011 4.96123e-07
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4 0.945091 0
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5 1.0001 5.33706e-06
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6 109.47 0.00050637
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---------------- Step 4000 ----- CPU = 10.4414 (sec) ----------------
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TotEng = -3335.7671 KinEng = 681.2374 Temp = 314.5060
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PotEng = -4017.0045 E_bond = 0.0155 E_angle = 1.5275
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E_dihed = 1.4850 E_impro = 0.0000 E_vdwl = 742.1514
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E_coul = 14915.6117 E_long = -19677.7956 Press = -351.8085
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Volume = 10996.7196
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SHAKE stats (type/ave/delta) on step 5000
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2 1.08998 1.55203e-07
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4 0.944979 0
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5 0.999978 4.89533e-06
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6 109.47 0.000421376
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---------------- Step 5000 ----- CPU = 13.1791 (sec) ----------------
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TotEng = -3383.4942 KinEng = 634.9394 Temp = 293.1317
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PotEng = -4018.4336 E_bond = 0.0365 E_angle = 3.5699
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E_dihed = 0.7006 E_impro = 0.0000 E_vdwl = 748.4963
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E_coul = 14906.7004 E_long = -19677.9374 Press = -406.3960
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Volume = 11087.1286
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SHAKE stats (type/ave/delta) on step 6000
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2 1.09009 9.07935e-08
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4 0.945077 1.44329e-15
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5 1.00008 3.68378e-06
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6 109.47 0.000359816
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---------------- Step 6000 ----- CPU = 16.0017 (sec) ----------------
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TotEng = -3402.0685 KinEng = 625.2229 Temp = 288.6459
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PotEng = -4027.2914 E_bond = 0.0881 E_angle = 2.2759
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E_dihed = 0.1921 E_impro = 0.0000 E_vdwl = 732.1991
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E_coul = 14916.9136 E_long = -19678.9603 Press = -871.6354
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Volume = 10931.1529
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SHAKE stats (type/ave/delta) on step 7000
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2 1.09011 9.96988e-07
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4 0.945094 1.66533e-15
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5 1.0001 5.61544e-06
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6 109.47 0.000650241
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---------------- Step 7000 ----- CPU = 18.7094 (sec) ----------------
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TotEng = -3331.4792 KinEng = 669.1110 Temp = 308.9076
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PotEng = -4000.5902 E_bond = 0.3861 E_angle = 4.1179
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E_dihed = 0.8850 E_impro = 0.0000 E_vdwl = 741.7857
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E_coul = 14933.0593 E_long = -19680.8243 Press = -409.9871
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Volume = 11138.1024
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SHAKE stats (type/ave/delta) on step 8000
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2 1.08996 1.58371e-06
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4 0.944966 9.99201e-16
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5 0.999964 9.50035e-06
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6 109.47 0.000918659
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---------------- Step 8000 ----- CPU = 21.3972 (sec) ----------------
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TotEng = -3372.7918 KinEng = 667.1058 Temp = 307.9819
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PotEng = -4039.8976 E_bond = 0.0395 E_angle = 3.3772
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E_dihed = 0.0834 E_impro = 0.0000 E_vdwl = 787.4533
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E_coul = 14848.7508 E_long = -19679.6019 Press = 374.9525
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Volume = 10960.9940
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SHAKE stats (type/ave/delta) on step 9000
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2 1.09004 4.03615e-07
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4 0.945034 0
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5 1.00004 4.28704e-06
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6 109.47 0.000439576
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---------------- Step 9000 ----- CPU = 24.1341 (sec) ----------------
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TotEng = -3428.9446 KinEng = 620.6590 Temp = 286.5388
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PotEng = -4049.6036 E_bond = 0.3509 E_angle = 2.5469
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E_dihed = 0.3688 E_impro = 0.0000 E_vdwl = 741.2021
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E_coul = 14886.2793 E_long = -19680.3516 Press = -1020.5267
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Volume = 11103.0910
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SHAKE stats (type/ave/delta) on step 10000
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2 1.09003 1.53239e-06
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4 0.945028 0
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5 1.00003 5.36239e-06
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6 109.47 0.000435909
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---------------- Step 10000 ----- CPU = 26.9340 (sec) ----------------
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TotEng = -3345.7009 KinEng = 642.2332 Temp = 296.4990
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PotEng = -3987.9341 E_bond = 0.6767 E_angle = 4.4609
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E_dihed = 0.2467 E_impro = 0.0000 E_vdwl = 799.8138
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E_coul = 14887.3334 E_long = -19680.4656 Press = 552.5857
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Volume = 11122.4632
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SHAKE stats (type/ave/delta) on step 11000
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2 1.09014 1.04519e-06
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4 0.945125 0
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5 1.00013 6.82617e-06
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6 109.47 0.000566221
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---------------- Step 11000 ----- CPU = 29.7386 (sec) ----------------
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TotEng = -3393.0811 KinEng = 662.5529 Temp = 305.8799
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PotEng = -4055.6340 E_bond = 0.2193 E_angle = 2.1175
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E_dihed = 0.1791 E_impro = 0.0000 E_vdwl = 757.6784
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E_coul = 14861.6923 E_long = -19677.5207 Press = -393.8690
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Volume = 10964.4337
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SHAKE stats (type/ave/delta) on step 12000
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2 1.08995 5.38282e-07
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4 0.944955 0
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5 0.999954 6.71269e-06
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6 109.47 0.000643943
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---------------- Step 12000 ----- CPU = 32.6484 (sec) ----------------
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TotEng = -3385.3878 KinEng = 640.9087 Temp = 295.8875
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PotEng = -4026.2965 E_bond = 0.1452 E_angle = 3.1068
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E_dihed = 0.2896 E_impro = 0.0000 E_vdwl = 778.4295
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E_coul = 14869.8648 E_long = -19678.1325 Press = 236.7818
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Volume = 10979.1585
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SHAKE stats (type/ave/delta) on step 13000
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2 1.08999 2.16801e-07
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4 0.944992 0
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5 0.999993 4.35613e-06
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6 109.47 0.000364023
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---------------- Step 13000 ----- CPU = 35.6021 (sec) ----------------
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TotEng = -3393.6474 KinEng = 650.9537 Temp = 300.5250
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PotEng = -4044.6010 E_bond = 0.7323 E_angle = 1.5422
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E_dihed = 0.1669 E_impro = 0.0000 E_vdwl = 797.1713
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E_coul = 14835.4618 E_long = -19679.6756 Press = 75.3759
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Volume = 11129.2129
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SHAKE stats (type/ave/delta) on step 14000
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2 1.09009 1.68792e-06
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4 0.945083 0
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5 1.00009 6.70611e-06
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6 109.47 0.000547693
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---------------- Step 14000 ----- CPU = 38.4016 (sec) ----------------
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TotEng = -3339.1696 KinEng = 649.0668 Temp = 299.6538
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PotEng = -3988.2364 E_bond = 0.9474 E_angle = 3.2512
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E_dihed = 1.1635 E_impro = 0.0000 E_vdwl = 717.7949
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E_coul = 14965.3467 E_long = -19676.7403 Press = -675.9189
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Volume = 11052.2855
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SHAKE stats (type/ave/delta) on step 15000
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2 1.09013 6.02464e-07
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4 0.945114 0
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5 1.00012 6.10861e-06
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6 109.47 0.000626799
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---------------- Step 15000 ----- CPU = 41.1298 (sec) ----------------
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TotEng = -3382.4670 KinEng = 647.2520 Temp = 298.8160
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PotEng = -4029.7190 E_bond = 0.0095 E_angle = 3.0781
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E_dihed = 0.3451 E_impro = 0.0000 E_vdwl = 699.4619
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E_coul = 14946.7340 E_long = -19679.3476 Press = -1383.0799
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Volume = 11017.9983
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SHAKE stats (type/ave/delta) on step 16000
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2 1.09005 1.75634e-06
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4 0.945044 0
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5 1.00005 4.64989e-06
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6 109.47 0.00036895
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---------------- Step 16000 ----- CPU = 43.7495 (sec) ----------------
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TotEng = -3369.7582 KinEng = 673.9031 Temp = 311.1200
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PotEng = -4043.6613 E_bond = 0.7410 E_angle = 1.7222
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E_dihed = 0.3348 E_impro = 0.0000 E_vdwl = 794.8558
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E_coul = 14838.6137 E_long = -19679.9288 Press = 751.3887
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Volume = 10739.0138
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SHAKE stats (type/ave/delta) on step 17000
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2 1.08997 1.54594e-07
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4 0.944974 0
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5 0.999974 3.87984e-06
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6 109.47 0.000380709
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---------------- Step 17000 ----- CPU = 46.4072 (sec) ----------------
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TotEng = -3396.8745 KinEng = 620.2512 Temp = 286.3506
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PotEng = -4017.1257 E_bond = 1.6099 E_angle = 1.5518
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E_dihed = 1.0383 E_impro = 0.0000 E_vdwl = 747.3976
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E_coul = 14912.5509 E_long = -19681.2743 Press = -43.5431
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Volume = 10840.0854
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SHAKE stats (type/ave/delta) on step 18000
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2 1.08993 1.60556e-07
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4 0.944936 1.33227e-15
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5 0.999933 4.94772e-06
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6 109.47 0.000430461
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---------------- Step 18000 ----- CPU = 49.0814 (sec) ----------------
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TotEng = -3340.1414 KinEng = 665.7458 Temp = 307.3540
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PotEng = -4005.8872 E_bond = 0.0020 E_angle = 2.1455
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E_dihed = 0.3112 E_impro = 0.0000 E_vdwl = 755.3260
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E_coul = 14915.0479 E_long = -19678.7198 Press = 532.0763
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Volume = 10687.7465
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SHAKE stats (type/ave/delta) on step 19000
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2 1.09011 2.35804e-06
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4 0.945094 0
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5 1.0001 1.32348e-05
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6 109.47 0.00106697
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---------------- Step 19000 ----- CPU = 51.6915 (sec) ----------------
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TotEng = -3353.7535 KinEng = 648.9163 Temp = 299.5844
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PotEng = -4002.6698 E_bond = 1.8186 E_angle = 1.8294
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E_dihed = 0.9112 E_impro = 0.0000 E_vdwl = 762.1402
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E_coul = 14908.3935 E_long = -19677.7627 Press = -163.5781
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Volume = 11045.4665
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SHAKE stats (type/ave/delta) on step 20000
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2 1.08996 6.9901e-07
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4 0.944969 0
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5 0.999968 5.19639e-06
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6 109.47 0.000464438
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---------------- Step 20000 ----- CPU = 54.3330 (sec) ----------------
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TotEng = -3340.1098 KinEng = 653.7106 Temp = 301.7978
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PotEng = -3993.8204 E_bond = 0.5980 E_angle = 3.4706
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E_dihed = 0.6126 E_impro = 0.0000 E_vdwl = 761.2447
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E_coul = 14918.6014 E_long = -19678.3477 Press = 103.8673
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Volume = 10905.2641
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SHAKE stats (type/ave/delta) on step 21000
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2 1.09001 1.65536e-06
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4 0.945006 0
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5 1.00001 1.29223e-05
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6 109.47 0.00136332
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---------------- Step 21000 ----- CPU = 57.0044 (sec) ----------------
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TotEng = -3339.9131 KinEng = 674.2932 Temp = 311.3001
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PotEng = -4014.2063 E_bond = 0.4895 E_angle = 3.6656
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E_dihed = 0.6822 E_impro = 0.0000 E_vdwl = 762.3321
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E_coul = 14896.6313 E_long = -19678.0069 Press = -154.6789
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Volume = 10939.7700
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SHAKE stats (type/ave/delta) on step 22000
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2 1.09016 7.46059e-07
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4 0.945138 0
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5 1.00015 4.54329e-06
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6 109.47 0.000408611
|
|
---------------- Step 22000 ----- CPU = 59.6742 (sec) ----------------
|
|
TotEng = -3426.9604 KinEng = 594.6823 Temp = 274.5462
|
|
PotEng = -4021.6427 E_bond = 0.0614 E_angle = 5.7209
|
|
E_dihed = 0.6029 E_impro = 0.0000 E_vdwl = 752.5868
|
|
E_coul = 14893.9079 E_long = -19674.5227 Press = -409.7651
|
|
Volume = 10872.0299
|
|
SHAKE stats (type/ave/delta) on step 23000
|
|
2 1.0899 1.50761e-06
|
|
4 0.944913 0
|
|
5 0.999909 5.78516e-06
|
|
6 109.47 0.000644465
|
|
---------------- Step 23000 ----- CPU = 62.3574 (sec) ----------------
|
|
TotEng = -3335.7262 KinEng = 671.3140 Temp = 309.9247
|
|
PotEng = -4007.0403 E_bond = 0.1497 E_angle = 4.3126
|
|
E_dihed = 0.3225 E_impro = 0.0000 E_vdwl = 727.0474
|
|
E_coul = 14939.7298 E_long = -19678.6023 Press = -493.1028
|
|
Volume = 10860.3587
|
|
SHAKE stats (type/ave/delta) on step 24000
|
|
2 1.09004 3.05443e-07
|
|
4 0.945034 0
|
|
5 1.00004 4.21843e-06
|
|
6 109.47 0.000373417
|
|
---------------- Step 24000 ----- CPU = 65.2448 (sec) ----------------
|
|
TotEng = -3457.5933 KinEng = 634.9715 Temp = 293.1465
|
|
PotEng = -4092.5647 E_bond = 0.5400 E_angle = 5.7600
|
|
E_dihed = 1.3312 E_impro = 0.0000 E_vdwl = 746.1367
|
|
E_coul = 14834.7788 E_long = -19681.1116 Press = -886.8165
|
|
Volume = 10953.2210
|
|
SHAKE stats (type/ave/delta) on step 25000
|
|
2 1.08999 8.31898e-07
|
|
4 0.944994 0
|
|
5 0.999995 5.24414e-06
|
|
6 109.47 0.000505141
|
|
---------------- Step 25000 ----- CPU = 68.0029 (sec) ----------------
|
|
TotEng = -3426.4304 KinEng = 606.3649 Temp = 279.9397
|
|
PotEng = -4032.7954 E_bond = 0.0443 E_angle = 5.5551
|
|
E_dihed = 0.5483 E_impro = 0.0000 E_vdwl = 727.2570
|
|
E_coul = 14914.7425 E_long = -19680.9425 Press = -784.4818
|
|
Volume = 10858.5036
|
|
SHAKE stats (type/ave/delta) on step 26000
|
|
2 1.08987 1.42105e-06
|
|
4 0.94489 0
|
|
5 0.999884 6.76328e-06
|
|
6 109.47 0.000557988
|
|
---------------- Step 26000 ----- CPU = 70.8198 (sec) ----------------
|
|
TotEng = -3339.5251 KinEng = 669.0064 Temp = 308.8593
|
|
PotEng = -4008.5315 E_bond = 0.1136 E_angle = 6.7965
|
|
E_dihed = 1.1547 E_impro = 0.0000 E_vdwl = 750.5496
|
|
E_coul = 14910.1713 E_long = -19677.3171 Press = 296.2097
|
|
Volume = 10680.5916
|
|
SHAKE stats (type/ave/delta) on step 27000
|
|
2 1.09004 1.00146e-06
|
|
4 0.945031 0
|
|
5 1.00003 5.55775e-06
|
|
6 109.47 0.000473434
|
|
---------------- Step 27000 ----- CPU = 73.5898 (sec) ----------------
|
|
TotEng = -3342.3576 KinEng = 661.0774 Temp = 305.1988
|
|
PotEng = -4003.4350 E_bond = 0.3372 E_angle = 7.7607
|
|
E_dihed = 0.3030 E_impro = 0.0000 E_vdwl = 720.5425
|
|
E_coul = 14946.2695 E_long = -19678.6479 Press = -626.8159
|
|
Volume = 10880.9577
|
|
SHAKE stats (type/ave/delta) on step 28000
|
|
2 1.08987 1.59806e-05
|
|
4 0.944883 0
|
|
5 0.999875 1.66861e-05
|
|
6 109.47 0.00171729
|
|
---------------- Step 28000 ----- CPU = 76.3416 (sec) ----------------
|
|
TotEng = -3408.0102 KinEng = 611.6069 Temp = 282.3598
|
|
PotEng = -4019.6171 E_bond = 1.9091 E_angle = 5.9333
|
|
E_dihed = 0.4539 E_impro = 0.0000 E_vdwl = 809.8744
|
|
E_coul = 14843.5148 E_long = -19681.3026 Press = 373.4667
|
|
Volume = 11157.5537
|
|
SHAKE stats (type/ave/delta) on step 29000
|
|
2 1.08999 3.0557e-06
|
|
4 0.944988 0
|
|
5 0.999987 5.87012e-06
|
|
6 109.47 0.000759448
|
|
---------------- Step 29000 ----- CPU = 79.0752 (sec) ----------------
|
|
TotEng = -3381.5602 KinEng = 633.9880 Temp = 292.6924
|
|
PotEng = -4015.5482 E_bond = 0.7158 E_angle = 4.6176
|
|
E_dihed = 0.3048 E_impro = 0.0000 E_vdwl = 823.7924
|
|
E_coul = 14832.8590 E_long = -19677.8378 Press = 854.4527
|
|
Volume = 11007.2093
|
|
SHAKE stats (type/ave/delta) on step 30000
|
|
2 1.0901 1.15058e-06
|
|
4 0.945085 0
|
|
5 1.00009 9.92902e-06
|
|
6 109.47 0.000580593
|
|
---------------- Step 30000 ----- CPU = 81.8160 (sec) ----------------
|
|
TotEng = -3381.5229 KinEng = 645.5075 Temp = 298.0106
|
|
PotEng = -4027.0303 E_bond = 1.0147 E_angle = 4.5064
|
|
E_dihed = 0.7444 E_impro = 0.0000 E_vdwl = 731.0098
|
|
E_coul = 14916.9920 E_long = -19681.2976 Press = -1326.4168
|
|
Volume = 11257.3218
|
|
SHAKE stats (type/ave/delta) on step 31000
|
|
2 1.08994 2.12512e-06
|
|
4 0.944949 0
|
|
5 0.999946 9.44676e-06
|
|
6 109.47 0.000689422
|
|
---------------- Step 31000 ----- CPU = 84.5566 (sec) ----------------
|
|
TotEng = -3369.1951 KinEng = 666.4612 Temp = 307.6843
|
|
PotEng = -4035.6563 E_bond = 0.5663 E_angle = 5.1457
|
|
E_dihed = 1.1935 E_impro = 0.0000 E_vdwl = 767.2329
|
|
E_coul = 14868.2820 E_long = -19678.0767 Press = 121.6372
|
|
Volume = 10892.1862
|
|
SHAKE stats (type/ave/delta) on step 32000
|
|
2 1.08998 2.69686e-07
|
|
4 0.94498 0
|
|
5 0.999979 3.75615e-06
|
|
6 109.47 0.000375347
|
|
---------------- Step 32000 ----- CPU = 87.3452 (sec) ----------------
|
|
TotEng = -3409.5298 KinEng = 629.1645 Temp = 290.4656
|
|
PotEng = -4038.6943 E_bond = 0.3748 E_angle = 4.0448
|
|
E_dihed = 0.2592 E_impro = 0.0000 E_vdwl = 829.0547
|
|
E_coul = 14809.9990 E_long = -19682.4268 Press = 1564.5621
|
|
Volume = 10611.6296
|
|
SHAKE stats (type/ave/delta) on step 33000
|
|
2 1.09002 3.81374e-07
|
|
4 0.945017 0
|
|
5 1.00002 3.99039e-06
|
|
6 109.47 0.000395502
|
|
---------------- Step 33000 ----- CPU = 90.1378 (sec) ----------------
|
|
TotEng = -3371.2813 KinEng = 651.9469 Temp = 300.9835
|
|
PotEng = -4023.2282 E_bond = 1.0407 E_angle = 2.8895
|
|
E_dihed = 0.3957 E_impro = 0.0000 E_vdwl = 765.7980
|
|
E_coul = 14883.3608 E_long = -19676.7129 Press = 425.1656
|
|
Volume = 10773.7733
|
|
SHAKE stats (type/ave/delta) on step 34000
|
|
2 1.08996 1.74878e-06
|
|
4 0.944967 0
|
|
5 0.999967 6.66009e-06
|
|
6 109.47 0.000584154
|
|
---------------- Step 34000 ----- CPU = 92.9382 (sec) ----------------
|
|
TotEng = -3411.1858 KinEng = 636.5141 Temp = 293.8587
|
|
PotEng = -4047.7000 E_bond = 0.3932 E_angle = 2.1184
|
|
E_dihed = 0.2350 E_impro = 0.0000 E_vdwl = 751.2701
|
|
E_coul = 14877.8863 E_long = -19679.6031 Press = -349.0593
|
|
Volume = 10905.2905
|
|
SHAKE stats (type/ave/delta) on step 35000
|
|
2 1.08993 3.95473e-07
|
|
4 0.944942 1.66533e-15
|
|
5 0.999939 4.14112e-06
|
|
6 109.47 0.000451673
|
|
---------------- Step 35000 ----- CPU = 95.7464 (sec) ----------------
|
|
TotEng = -3409.2922 KinEng = 649.3395 Temp = 299.7797
|
|
PotEng = -4058.6317 E_bond = 0.7021 E_angle = 2.6661
|
|
E_dihed = 1.2541 E_impro = 0.0000 E_vdwl = 792.3219
|
|
E_coul = 14825.9423 E_long = -19681.5182 Press = 100.5285
|
|
Volume = 10906.6112
|
|
SHAKE stats (type/ave/delta) on step 36000
|
|
2 1.09009 2.59176e-07
|
|
4 0.945075 0
|
|
5 1.00008 4.45199e-06
|
|
6 109.47 0.000350956
|
|
---------------- Step 36000 ----- CPU = 98.6962 (sec) ----------------
|
|
TotEng = -3420.9351 KinEng = 647.9183 Temp = 299.1236
|
|
PotEng = -4068.8534 E_bond = 0.8845 E_angle = 7.4615
|
|
E_dihed = 1.2366 E_impro = 0.0000 E_vdwl = 762.0066
|
|
E_coul = 14838.6836 E_long = -19679.1261 Press = -327.8314
|
|
Volume = 10879.5010
|
|
SHAKE stats (type/ave/delta) on step 37000
|
|
2 1.08993 1.83624e-06
|
|
4 0.944942 0
|
|
5 0.999939 8.55284e-06
|
|
6 109.47 0.000721845
|
|
---------------- Step 37000 ----- CPU = 101.5434 (sec) ----------------
|
|
TotEng = -3430.7020 KinEng = 634.7723 Temp = 293.0545
|
|
PotEng = -4065.4743 E_bond = 0.8749 E_angle = 6.0607
|
|
E_dihed = 0.2068 E_impro = 0.0000 E_vdwl = 829.7693
|
|
E_coul = 14778.7635 E_long = -19681.1494 Press = 505.9226
|
|
Volume = 11268.7200
|
|
SHAKE stats (type/ave/delta) on step 38000
|
|
2 1.08991 3.74678e-07
|
|
4 0.944921 0
|
|
5 0.999917 4.05204e-06
|
|
6 109.47 0.000375484
|
|
---------------- Step 38000 ----- CPU = 104.4455 (sec) ----------------
|
|
TotEng = -3406.1027 KinEng = 643.7027 Temp = 297.1774
|
|
PotEng = -4049.8054 E_bond = 0.7577 E_angle = 3.8063
|
|
E_dihed = 0.4806 E_impro = 0.0000 E_vdwl = 849.7122
|
|
E_coul = 14775.5549 E_long = -19680.1171 Press = 1803.0283
|
|
Volume = 10819.7012
|
|
SHAKE stats (type/ave/delta) on step 39000
|
|
2 1.08992 1.5651e-06
|
|
4 0.944929 0
|
|
5 0.999926 8.76513e-06
|
|
6 109.47 0.000964892
|
|
---------------- Step 39000 ----- CPU = 107.3282 (sec) ----------------
|
|
TotEng = -3431.0283 KinEng = 641.2073 Temp = 296.0253
|
|
PotEng = -4072.2355 E_bond = 0.7867 E_angle = 1.4074
|
|
E_dihed = 1.0994 E_impro = 0.0000 E_vdwl = 802.1329
|
|
E_coul = 14803.3416 E_long = -19681.0035 Press = 130.5087
|
|
Volume = 10952.3455
|
|
SHAKE stats (type/ave/delta) on step 40000
|
|
2 1.08995 1.6058e-06
|
|
4 0.944957 0
|
|
5 0.999956 1.07313e-05
|
|
6 109.47 0.00115931
|
|
---------------- Step 40000 ----- CPU = 110.2142 (sec) ----------------
|
|
TotEng = -3441.9406 KinEng = 642.0275 Temp = 296.4040
|
|
PotEng = -4083.9681 E_bond = 0.6100 E_angle = 3.0456
|
|
E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 792.6662
|
|
E_coul = 14801.0926 E_long = -19682.0840 Press = 118.3098
|
|
Volume = 10963.8694
|
|
SHAKE stats (type/ave/delta) on step 41000
|
|
2 1.09018 1.31528e-06
|
|
4 0.945152 1.33227e-15
|
|
5 1.00016 6.52356e-06
|
|
6 109.47 0.000661254
|
|
---------------- Step 41000 ----- CPU = 113.0489 (sec) ----------------
|
|
TotEng = -3389.8614 KinEng = 668.3664 Temp = 308.5639
|
|
PotEng = -4058.2278 E_bond = 0.1453 E_angle = 3.7814
|
|
E_dihed = 0.2615 E_impro = 0.0000 E_vdwl = 724.5150
|
|
E_coul = 14892.9746 E_long = -19679.9056 Press = -636.4875
|
|
Volume = 10770.3534
|
|
SHAKE stats (type/ave/delta) on step 42000
|
|
2 1.08998 1.74747e-07
|
|
4 0.94498 0
|
|
5 0.999979 4.46809e-06
|
|
6 109.47 0.000367757
|
|
---------------- Step 42000 ----- CPU = 115.8770 (sec) ----------------
|
|
TotEng = -3444.2274 KinEng = 624.8571 Temp = 288.4770
|
|
PotEng = -4069.0846 E_bond = 0.8127 E_angle = 2.9581
|
|
E_dihed = 0.8191 E_impro = 0.0000 E_vdwl = 733.1419
|
|
E_coul = 14873.9655 E_long = -19680.7819 Press = -1358.2322
|
|
Volume = 11164.2992
|
|
SHAKE stats (type/ave/delta) on step 43000
|
|
2 1.09002 7.96991e-07
|
|
4 0.945014 0
|
|
5 1.00002 7.82254e-06
|
|
6 109.47 0.00070211
|
|
---------------- Step 43000 ----- CPU = 118.6743 (sec) ----------------
|
|
TotEng = -3355.4434 KinEng = 662.7940 Temp = 305.9912
|
|
PotEng = -4018.2374 E_bond = 1.3176 E_angle = 3.8555
|
|
E_dihed = 0.1603 E_impro = 0.0000 E_vdwl = 748.1739
|
|
E_coul = 14906.5191 E_long = -19678.2638 Press = -597.4913
|
|
Volume = 11183.1800
|
|
SHAKE stats (type/ave/delta) on step 44000
|
|
2 1.08996 6.6126e-07
|
|
4 0.944961 0
|
|
5 0.99996 6.28195e-06
|
|
6 109.47 0.000596592
|
|
---------------- Step 44000 ----- CPU = 121.4690 (sec) ----------------
|
|
TotEng = -3393.1844 KinEng = 654.3579 Temp = 302.0966
|
|
PotEng = -4047.5423 E_bond = 0.7486 E_angle = 4.7832
|
|
E_dihed = 0.3448 E_impro = 0.0000 E_vdwl = 795.4875
|
|
E_coul = 14833.1298 E_long = -19682.0361 Press = 155.1464
|
|
Volume = 11071.2402
|
|
SHAKE stats (type/ave/delta) on step 45000
|
|
2 1.08998 1.04599e-06
|
|
4 0.944986 0
|
|
5 0.999986 5.35186e-06
|
|
6 109.47 0.000627756
|
|
---------------- Step 45000 ----- CPU = 124.2933 (sec) ----------------
|
|
TotEng = -3356.3747 KinEng = 623.6826 Temp = 287.9348
|
|
PotEng = -3980.0573 E_bond = 0.3499 E_angle = 4.3720
|
|
E_dihed = 0.9749 E_impro = 0.0000 E_vdwl = 778.6759
|
|
E_coul = 14913.3521 E_long = -19677.7821 Press = 125.1045
|
|
Volume = 11142.7284
|
|
SHAKE stats (type/ave/delta) on step 46000
|
|
2 1.08993 4.80612e-07
|
|
4 0.944943 0
|
|
5 0.999941 4.64454e-06
|
|
6 109.47 0.000399085
|
|
---------------- Step 46000 ----- CPU = 127.0285 (sec) ----------------
|
|
TotEng = -3412.6116 KinEng = 636.0010 Temp = 293.6218
|
|
PotEng = -4048.6126 E_bond = 0.2616 E_angle = 4.0229
|
|
E_dihed = 0.0748 E_impro = 0.0000 E_vdwl = 755.4316
|
|
E_coul = 14871.7439 E_long = -19680.1474 Press = -511.9628
|
|
Volume = 11151.2130
|
|
SHAKE stats (type/ave/delta) on step 47000
|
|
2 1.08983 9.22631e-07
|
|
4 0.944855 0
|
|
5 0.999847 4.92712e-06
|
|
6 109.47 0.000424044
|
|
---------------- Step 47000 ----- CPU = 130.1643 (sec) ----------------
|
|
TotEng = -3375.7162 KinEng = 614.6678 Temp = 283.7729
|
|
PotEng = -3990.3839 E_bond = 0.9016 E_angle = 3.7548
|
|
E_dihed = 1.2074 E_impro = 0.0000 E_vdwl = 783.6313
|
|
E_coul = 14899.6225 E_long = -19679.5016 Press = 415.3471
|
|
Volume = 11121.3591
|
|
SHAKE stats (type/ave/delta) on step 48000
|
|
2 1.09006 5.41036e-07
|
|
4 0.945053 0
|
|
5 1.00006 3.90829e-06
|
|
6 109.47 0.000382034
|
|
---------------- Step 48000 ----- CPU = 133.1315 (sec) ----------------
|
|
TotEng = -3398.6495 KinEng = 625.4964 Temp = 288.7721
|
|
PotEng = -4024.1459 E_bond = 0.7980 E_angle = 3.9447
|
|
E_dihed = 0.3433 E_impro = 0.0000 E_vdwl = 786.7382
|
|
E_coul = 14861.4979 E_long = -19677.4679 Press = 624.1278
|
|
Volume = 10793.7985
|
|
SHAKE stats (type/ave/delta) on step 49000
|
|
2 1.08994 1.62129e-07
|
|
4 0.944944 0
|
|
5 0.999942 4.26869e-06
|
|
6 109.47 0.000459138
|
|
---------------- Step 49000 ----- CPU = 136.1500 (sec) ----------------
|
|
TotEng = -3383.8900 KinEng = 647.7099 Temp = 299.0274
|
|
PotEng = -4031.5998 E_bond = 0.5414 E_angle = 2.0025
|
|
E_dihed = 0.4255 E_impro = 0.0000 E_vdwl = 789.9802
|
|
E_coul = 14853.0097 E_long = -19677.5592 Press = 811.6117
|
|
Volume = 10822.5842
|
|
SHAKE stats (type/ave/delta) on step 50000
|
|
2 1.08996 9.49036e-07
|
|
4 0.944964 0
|
|
5 0.999963 4.65203e-06
|
|
6 109.47 0.000428836
|
|
---------------- Step 50000 ----- CPU = 139.1001 (sec) ----------------
|
|
TotEng = -3415.6154 KinEng = 642.8721 Temp = 296.7939
|
|
PotEng = -4058.4874 E_bond = 0.4910 E_angle = 3.3165
|
|
E_dihed = 1.1549 E_impro = 0.0000 E_vdwl = 787.4621
|
|
E_coul = 14827.4355 E_long = -19678.3475 Press = 85.2153
|
|
Volume = 10850.9887
|
|
SHAKE stats (type/ave/delta) on step 51000
|
|
2 1.08998 1.02162e-06
|
|
4 0.944985 0
|
|
5 0.999985 5.88901e-06
|
|
6 109.47 0.000765856
|
|
---------------- Step 51000 ----- CPU = 142.0880 (sec) ----------------
|
|
TotEng = -3384.8127 KinEng = 642.7196 Temp = 296.7236
|
|
PotEng = -4027.5323 E_bond = 0.9664 E_angle = 3.1544
|
|
E_dihed = 1.0627 E_impro = 0.0000 E_vdwl = 724.2366
|
|
E_coul = 14917.7744 E_long = -19674.7270 Press = -799.7614
|
|
Volume = 11062.5392
|
|
SHAKE stats (type/ave/delta) on step 52000
|
|
2 1.08984 1.28809e-06
|
|
4 0.944861 0
|
|
5 0.999854 8.35244e-06
|
|
6 109.47 0.00087726
|
|
---------------- Step 52000 ----- CPU = 145.1097 (sec) ----------------
|
|
TotEng = -3361.1140 KinEng = 665.3404 Temp = 307.1669
|
|
PotEng = -4026.4544 E_bond = 0.4558 E_angle = 4.4723
|
|
E_dihed = 0.4941 E_impro = 0.0000 E_vdwl = 770.2828
|
|
E_coul = 14875.5908 E_long = -19677.7502 Press = 815.8256
|
|
Volume = 10609.5201
|
|
SHAKE stats (type/ave/delta) on step 53000
|
|
2 1.09002 3.05303e-07
|
|
4 0.945021 0
|
|
5 1.00002 3.79137e-06
|
|
6 109.47 0.000371277
|
|
---------------- Step 53000 ----- CPU = 148.1544 (sec) ----------------
|
|
TotEng = -3343.3954 KinEng = 632.5038 Temp = 292.0072
|
|
PotEng = -3975.8992 E_bond = 0.0451 E_angle = 3.6340
|
|
E_dihed = 0.8550 E_impro = 0.0000 E_vdwl = 770.9170
|
|
E_coul = 14930.3334 E_long = -19681.6837 Press = 597.1836
|
|
Volume = 10928.5650
|
|
SHAKE stats (type/ave/delta) on step 54000
|
|
2 1.08999 6.92803e-07
|
|
4 0.94499 0
|
|
5 0.999989 5.68474e-06
|
|
6 109.47 0.000482426
|
|
---------------- Step 54000 ----- CPU = 151.1475 (sec) ----------------
|
|
TotEng = -3352.9551 KinEng = 673.7749 Temp = 311.0608
|
|
PotEng = -4026.7300 E_bond = 0.0848 E_angle = 4.1190
|
|
E_dihed = 1.9986 E_impro = 0.0000 E_vdwl = 756.2076
|
|
E_coul = 14888.8566 E_long = -19677.9966 Press = -156.5580
|
|
Volume = 11014.1540
|
|
SHAKE stats (type/ave/delta) on step 55000
|
|
2 1.09014 2.6851e-06
|
|
4 0.945122 0
|
|
5 1.00013 8.49848e-06
|
|
6 109.47 0.000741435
|
|
---------------- Step 55000 ----- CPU = 154.0602 (sec) ----------------
|
|
TotEng = -3357.3893 KinEng = 684.0642 Temp = 315.8110
|
|
PotEng = -4041.4534 E_bond = 0.4871 E_angle = 3.7468
|
|
E_dihed = 0.0439 E_impro = 0.0000 E_vdwl = 750.0611
|
|
E_coul = 14882.0813 E_long = -19677.8737 Press = -363.1159
|
|
Volume = 11019.5048
|
|
SHAKE stats (type/ave/delta) on step 56000
|
|
2 1.08987 9.88148e-07
|
|
4 0.944883 0
|
|
5 0.999878 7.26611e-06
|
|
6 109.47 0.000591558
|
|
---------------- Step 56000 ----- CPU = 156.9770 (sec) ----------------
|
|
TotEng = -3418.2274 KinEng = 652.4630 Temp = 301.2218
|
|
PotEng = -4070.6904 E_bond = 0.3461 E_angle = 1.2923
|
|
E_dihed = 1.4222 E_impro = 0.0000 E_vdwl = 728.2763
|
|
E_coul = 14877.1999 E_long = -19679.2272 Press = -1074.7490
|
|
Volume = 11079.8409
|
|
SHAKE stats (type/ave/delta) on step 57000
|
|
2 1.09012 2.19104e-06
|
|
4 0.945104 0
|
|
5 1.00011 6.22803e-06
|
|
6 109.47 0.000460739
|
|
---------------- Step 57000 ----- CPU = 159.8947 (sec) ----------------
|
|
TotEng = -3436.7177 KinEng = 642.7669 Temp = 296.7454
|
|
PotEng = -4079.4846 E_bond = 0.1202 E_angle = 0.9438
|
|
E_dihed = 0.2992 E_impro = 0.0000 E_vdwl = 766.5567
|
|
E_coul = 14834.0714 E_long = -19681.4760 Press = -331.0330
|
|
Volume = 10842.5593
|
|
SHAKE stats (type/ave/delta) on step 58000
|
|
2 1.08995 3.06981e-06
|
|
4 0.94496 0
|
|
5 0.999959 9.09558e-06
|
|
6 109.47 0.000800179
|
|
---------------- Step 58000 ----- CPU = 162.9656 (sec) ----------------
|
|
TotEng = -3368.4332 KinEng = 638.6881 Temp = 294.8623
|
|
PotEng = -4007.1213 E_bond = 0.1054 E_angle = 2.9950
|
|
E_dihed = 1.2136 E_impro = 0.0000 E_vdwl = 752.6091
|
|
E_coul = 14915.6547 E_long = -19679.6990 Press = 208.2454
|
|
Volume = 10648.1435
|
|
SHAKE stats (type/ave/delta) on step 59000
|
|
2 1.09001 9.80895e-07
|
|
4 0.945007 1.66533e-15
|
|
5 1.00001 9.17969e-06
|
|
6 109.47 0.000588588
|
|
---------------- Step 59000 ----- CPU = 165.9965 (sec) ----------------
|
|
TotEng = -3448.5414 KinEng = 620.2960 Temp = 286.3712
|
|
PotEng = -4068.8373 E_bond = 0.2934 E_angle = 1.7096
|
|
E_dihed = 0.0715 E_impro = 0.0000 E_vdwl = 774.2589
|
|
E_coul = 14833.1108 E_long = -19678.2816 Press = -93.1884
|
|
Volume = 10808.3630
|
|
SHAKE stats (type/ave/delta) on step 60000
|
|
2 1.0901 3.53394e-07
|
|
4 0.945086 0
|
|
5 1.00009 5.60606e-06
|
|
6 109.47 0.000348753
|
|
---------------- Step 60000 ----- CPU = 168.9335 (sec) ----------------
|
|
TotEng = -3383.9519 KinEng = 626.2951 Temp = 289.1409
|
|
PotEng = -4010.2471 E_bond = 0.1148 E_angle = 3.5210
|
|
E_dihed = 1.6876 E_impro = 0.0000 E_vdwl = 756.3407
|
|
E_coul = 14909.3413 E_long = -19681.2525 Press = -476.4276
|
|
Volume = 11203.8238
|
|
SHAKE stats (type/ave/delta) on step 61000
|
|
2 1.08999 4.48185e-06
|
|
4 0.94499 1.22125e-15
|
|
5 0.99999 1.11423e-05
|
|
6 109.47 0.000736546
|
|
---------------- Step 61000 ----- CPU = 171.8627 (sec) ----------------
|
|
TotEng = -3377.5650 KinEng = 632.9968 Temp = 292.2348
|
|
PotEng = -4010.5618 E_bond = 0.5615 E_angle = 5.2303
|
|
E_dihed = 0.2629 E_impro = 0.0000 E_vdwl = 763.5471
|
|
E_coul = 14898.2297 E_long = -19678.3933 Press = -98.7099
|
|
Volume = 10907.9733
|
|
SHAKE stats (type/ave/delta) on step 62000
|
|
2 1.08987 1.97253e-06
|
|
4 0.944887 0
|
|
5 0.999881 1.48004e-05
|
|
6 109.47 0.00147741
|
|
---------------- Step 62000 ----- CPU = 174.7914 (sec) ----------------
|
|
TotEng = -3366.1105 KinEng = 660.6923 Temp = 305.0210
|
|
PotEng = -4026.8028 E_bond = 0.5935 E_angle = 4.7017
|
|
E_dihed = 1.1584 E_impro = 0.0000 E_vdwl = 785.0699
|
|
E_coul = 14859.9622 E_long = -19678.2885 Press = 359.2835
|
|
Volume = 11013.0058
|
|
SHAKE stats (type/ave/delta) on step 63000
|
|
2 1.08991 3.09838e-06
|
|
4 0.944926 2.33147e-15
|
|
5 0.999923 1.63413e-05
|
|
6 109.47 0.000898167
|
|
---------------- Step 63000 ----- CPU = 177.7319 (sec) ----------------
|
|
TotEng = -3348.9272 KinEng = 662.4583 Temp = 305.8363
|
|
PotEng = -4011.3854 E_bond = 0.0887 E_angle = 7.3033
|
|
E_dihed = 0.1942 E_impro = 0.0000 E_vdwl = 717.9288
|
|
E_coul = 14941.5093 E_long = -19678.4097 Press = -1113.4854
|
|
Volume = 11300.6892
|
|
SHAKE stats (type/ave/delta) on step 64000
|
|
2 1.09004 3.25163e-06
|
|
4 0.945033 0
|
|
5 1.00004 6.03591e-06
|
|
6 109.47 0.000438344
|
|
---------------- Step 64000 ----- CPU = 180.6418 (sec) ----------------
|
|
TotEng = -3353.3064 KinEng = 619.0558 Temp = 285.7987
|
|
PotEng = -3972.3622 E_bond = 0.3831 E_angle = 4.5449
|
|
E_dihed = 2.2061 E_impro = 0.0000 E_vdwl = 854.9882
|
|
E_coul = 14845.0203 E_long = -19679.5048 Press = 1995.0736
|
|
Volume = 10942.6646
|
|
SHAKE stats (type/ave/delta) on step 65000
|
|
2 1.09004 1.91312e-07
|
|
4 0.945031 0
|
|
5 1.00003 3.90185e-06
|
|
6 109.47 0.000373418
|
|
---------------- Step 65000 ----- CPU = 183.5995 (sec) ----------------
|
|
TotEng = -3356.8472 KinEng = 648.8496 Temp = 299.5536
|
|
PotEng = -4005.6968 E_bond = 0.3377 E_angle = 4.0560
|
|
E_dihed = 0.3289 E_impro = 0.0000 E_vdwl = 645.4054
|
|
E_coul = 15022.9356 E_long = -19678.7603 Press = -2539.1267
|
|
Volume = 11255.0718
|
|
SHAKE stats (type/ave/delta) on step 66000
|
|
2 1.08993 3.47528e-07
|
|
4 0.944936 0
|
|
5 0.999934 4.42791e-06
|
|
6 109.47 0.000526102
|
|
---------------- Step 66000 ----- CPU = 186.4781 (sec) ----------------
|
|
TotEng = -3319.7465 KinEng = 669.8440 Temp = 309.2460
|
|
PotEng = -3989.5905 E_bond = 0.5369 E_angle = 4.8614
|
|
E_dihed = 0.6778 E_impro = 0.0000 E_vdwl = 700.6951
|
|
E_coul = 14980.3388 E_long = -19676.7006 Press = -1360.4024
|
|
Volume = 11107.4911
|
|
SHAKE stats (type/ave/delta) on step 67000
|
|
2 1.09004 6.89046e-07
|
|
4 0.945031 0
|
|
5 1.00003 8.18492e-06
|
|
6 109.47 0.000547323
|
|
---------------- Step 67000 ----- CPU = 189.4377 (sec) ----------------
|
|
TotEng = -3344.7422 KinEng = 642.2355 Temp = 296.5001
|
|
PotEng = -3986.9777 E_bond = 1.6789 E_angle = 3.5742
|
|
E_dihed = 0.6014 E_impro = 0.0000 E_vdwl = 739.5142
|
|
E_coul = 14945.1863 E_long = -19677.5327 Press = -359.2487
|
|
Volume = 10900.6123
|
|
SHAKE stats (type/ave/delta) on step 68000
|
|
2 1.08994 7.21759e-07
|
|
4 0.94495 0
|
|
5 0.999947 5.0693e-06
|
|
6 109.47 0.000552288
|
|
---------------- Step 68000 ----- CPU = 192.4911 (sec) ----------------
|
|
TotEng = -3364.1454 KinEng = 660.4439 Temp = 304.9063
|
|
PotEng = -4024.5893 E_bond = 0.2211 E_angle = 4.2246
|
|
E_dihed = 0.3588 E_impro = 0.0000 E_vdwl = 770.5484
|
|
E_coul = 14879.8620 E_long = -19679.8043 Press = 37.6207
|
|
Volume = 11198.7088
|
|
SHAKE stats (type/ave/delta) on step 69000
|
|
2 1.09015 2.10064e-07
|
|
4 0.945127 0
|
|
5 1.00013 3.63256e-06
|
|
6 109.47 0.000390281
|
|
---------------- Step 69000 ----- CPU = 195.6779 (sec) ----------------
|
|
TotEng = -3370.3579 KinEng = 633.7210 Temp = 292.5692
|
|
PotEng = -4004.0789 E_bond = 0.5977 E_angle = 2.8673
|
|
E_dihed = 1.3852 E_impro = 0.0000 E_vdwl = 778.4129
|
|
E_coul = 14891.3995 E_long = -19678.7415 Press = 587.2081
|
|
Volume = 10918.4819
|
|
SHAKE stats (type/ave/delta) on step 70000
|
|
2 1.09003 2.44728e-07
|
|
4 0.945027 0
|
|
5 1.00003 3.86439e-06
|
|
6 109.47 0.000372428
|
|
---------------- Step 70000 ----- CPU = 198.8007 (sec) ----------------
|
|
TotEng = -3363.2180 KinEng = 642.0859 Temp = 296.4310
|
|
PotEng = -4005.3040 E_bond = 0.0973 E_angle = 5.9860
|
|
E_dihed = 3.4479 E_impro = 0.0000 E_vdwl = 767.4301
|
|
E_coul = 14894.4859 E_long = -19676.7511 Press = 227.0095
|
|
Volume = 10768.9279
|
|
SHAKE stats (type/ave/delta) on step 71000
|
|
2 1.09017 2.01374e-06
|
|
4 0.945147 0
|
|
5 1.00016 3.81472e-06
|
|
6 109.47 0.000399523
|
|
---------------- Step 71000 ----- CPU = 201.8970 (sec) ----------------
|
|
TotEng = -3396.0092 KinEng = 659.3112 Temp = 304.3834
|
|
PotEng = -4055.3204 E_bond = 0.3167 E_angle = 5.2745
|
|
E_dihed = 1.3582 E_impro = 0.0000 E_vdwl = 779.5043
|
|
E_coul = 14836.9217 E_long = -19678.6958 Press = 144.7705
|
|
Volume = 10937.0011
|
|
SHAKE stats (type/ave/delta) on step 72000
|
|
2 1.08992 6.39509e-07
|
|
4 0.944934 0
|
|
5 0.999931 4.17067e-06
|
|
6 109.47 0.000404307
|
|
---------------- Step 72000 ----- CPU = 204.9642 (sec) ----------------
|
|
TotEng = -3333.0654 KinEng = 654.0942 Temp = 301.9748
|
|
PotEng = -3987.1596 E_bond = 0.2011 E_angle = 2.9060
|
|
E_dihed = 0.8802 E_impro = 0.0000 E_vdwl = 790.8248
|
|
E_coul = 14893.6691 E_long = -19675.6408 Press = 743.7649
|
|
Volume = 10925.5779
|
|
SHAKE stats (type/ave/delta) on step 73000
|
|
2 1.08993 3.06826e-07
|
|
4 0.944942 0
|
|
5 0.999939 4.73178e-06
|
|
6 109.47 0.000403197
|
|
---------------- Step 73000 ----- CPU = 208.0884 (sec) ----------------
|
|
TotEng = -3439.7143 KinEng = 650.1938 Temp = 300.1742
|
|
PotEng = -4089.9081 E_bond = 0.3327 E_angle = 3.5105
|
|
E_dihed = 0.9058 E_impro = 0.0000 E_vdwl = 810.7853
|
|
E_coul = 14775.4252 E_long = -19680.8677 Press = 544.8166
|
|
Volume = 10686.4469
|
|
SHAKE stats (type/ave/delta) on step 74000
|
|
2 1.08987 1.59551e-07
|
|
4 0.944889 0
|
|
5 0.999883 3.79878e-06
|
|
6 109.47 0.000372543
|
|
---------------- Step 74000 ----- CPU = 211.2409 (sec) ----------------
|
|
TotEng = -3425.7317 KinEng = 649.5288 Temp = 299.8671
|
|
PotEng = -4075.2604 E_bond = 0.3535 E_angle = 7.4789
|
|
E_dihed = 0.2312 E_impro = 0.0000 E_vdwl = 810.1909
|
|
E_coul = 14786.0526 E_long = -19679.5676 Press = 848.4506
|
|
Volume = 10621.8082
|
|
SHAKE stats (type/ave/delta) on step 75000
|
|
2 1.08992 3.81983e-06
|
|
4 0.944928 0
|
|
5 0.999925 8.58495e-06
|
|
6 109.47 0.000927398
|
|
---------------- Step 75000 ----- CPU = 214.3744 (sec) ----------------
|
|
TotEng = -3335.4314 KinEng = 655.6464 Temp = 302.6914
|
|
PotEng = -3991.0778 E_bond = 1.3033 E_angle = 2.6595
|
|
E_dihed = 3.1758 E_impro = 0.0000 E_vdwl = 764.1239
|
|
E_coul = 14919.5029 E_long = -19681.8432 Press = 35.7110
|
|
Volume = 11091.0593
|
|
SHAKE stats (type/ave/delta) on step 76000
|
|
2 1.09005 1.16782e-06
|
|
4 0.945041 0
|
|
5 1.00004 6.28378e-06
|
|
6 109.47 0.000591559
|
|
---------------- Step 76000 ----- CPU = 217.4746 (sec) ----------------
|
|
TotEng = -3375.1952 KinEng = 671.8850 Temp = 310.1883
|
|
PotEng = -4047.0802 E_bond = 0.4226 E_angle = 5.0698
|
|
E_dihed = 0.6315 E_impro = 0.0000 E_vdwl = 749.8800
|
|
E_coul = 14875.3225 E_long = -19678.4065 Press = -832.6904
|
|
Volume = 11029.9917
|
|
SHAKE stats (type/ave/delta) on step 77000
|
|
2 1.09003 3.56229e-06
|
|
4 0.945026 0
|
|
5 1.00003 1.07537e-05
|
|
6 109.47 0.000809768
|
|
---------------- Step 77000 ----- CPU = 220.5482 (sec) ----------------
|
|
TotEng = -3313.0722 KinEng = 689.7413 Temp = 318.4320
|
|
PotEng = -4002.8136 E_bond = 0.0166 E_angle = 4.2280
|
|
E_dihed = 0.5474 E_impro = 0.0000 E_vdwl = 729.3328
|
|
E_coul = 14943.9966 E_long = -19680.9351 Press = -547.0545
|
|
Volume = 11056.3699
|
|
SHAKE stats (type/ave/delta) on step 78000
|
|
2 1.09001 3.23664e-06
|
|
4 0.94501 0
|
|
5 1.00001 6.57715e-06
|
|
6 109.47 0.000569162
|
|
---------------- Step 78000 ----- CPU = 223.6490 (sec) ----------------
|
|
TotEng = -3327.4938 KinEng = 679.1101 Temp = 313.5239
|
|
PotEng = -4006.6040 E_bond = 0.0713 E_angle = 2.9595
|
|
E_dihed = 0.4261 E_impro = 0.0000 E_vdwl = 729.7803
|
|
E_coul = 14939.0188 E_long = -19678.8599 Press = -830.8195
|
|
Volume = 11200.4503
|
|
SHAKE stats (type/ave/delta) on step 79000
|
|
2 1.0901 1.05902e-06
|
|
4 0.945089 0
|
|
5 1.00009 1.39591e-05
|
|
6 109.47 0.000865289
|
|
---------------- Step 79000 ----- CPU = 226.7268 (sec) ----------------
|
|
TotEng = -3372.0899 KinEng = 660.9826 Temp = 305.1550
|
|
PotEng = -4033.0725 E_bond = 0.1391 E_angle = 7.0922
|
|
E_dihed = 1.1883 E_impro = 0.0000 E_vdwl = 786.7583
|
|
E_coul = 14851.7000 E_long = -19679.9504 Press = 901.5281
|
|
Volume = 10694.1932
|
|
SHAKE stats (type/ave/delta) on step 80000
|
|
2 1.09 3.71654e-07
|
|
4 0.945001 0
|
|
5 1 4.7633e-06
|
|
6 109.47 0.00047909
|
|
---------------- Step 80000 ----- CPU = 229.7647 (sec) ----------------
|
|
TotEng = -3416.4359 KinEng = 631.4332 Temp = 291.5129
|
|
PotEng = -4047.8691 E_bond = 0.3253 E_angle = 5.1730
|
|
E_dihed = 3.0343 E_impro = 0.0000 E_vdwl = 789.9565
|
|
E_coul = 14832.7447 E_long = -19679.1029 Press = 159.5114
|
|
Volume = 10967.2255
|
|
SHAKE stats (type/ave/delta) on step 81000
|
|
2 1.08986 1.92921e-06
|
|
4 0.944881 0
|
|
5 0.999875 5.49974e-06
|
|
6 109.47 0.000552069
|
|
---------------- Step 81000 ----- CPU = 232.7683 (sec) ----------------
|
|
TotEng = -3347.1026 KinEng = 654.5416 Temp = 302.1814
|
|
PotEng = -4001.6442 E_bond = 0.9912 E_angle = 4.0317
|
|
E_dihed = 0.7464 E_impro = 0.0000 E_vdwl = 780.4591
|
|
E_coul = 14892.1285 E_long = -19680.0011 Press = -11.5548
|
|
Volume = 11179.6093
|
|
SHAKE stats (type/ave/delta) on step 82000
|
|
2 1.08993 2.79832e-06
|
|
4 0.944939 0
|
|
5 0.999936 1.22851e-05
|
|
6 109.47 0.000986247
|
|
---------------- Step 82000 ----- CPU = 235.7572 (sec) ----------------
|
|
TotEng = -3329.6827 KinEng = 679.7888 Temp = 313.8373
|
|
PotEng = -4009.4716 E_bond = 0.3019 E_angle = 2.7053
|
|
E_dihed = 0.5390 E_impro = 0.0000 E_vdwl = 772.2841
|
|
E_coul = 14893.9951 E_long = -19679.2969 Press = 305.5694
|
|
Volume = 10946.0359
|
|
SHAKE stats (type/ave/delta) on step 83000
|
|
2 1.08989 1.57291e-06
|
|
4 0.944902 0
|
|
5 0.999898 8.75851e-06
|
|
6 109.47 0.000667642
|
|
---------------- Step 83000 ----- CPU = 238.7747 (sec) ----------------
|
|
TotEng = -3443.8952 KinEng = 630.8670 Temp = 291.2516
|
|
PotEng = -4074.7622 E_bond = 2.2261 E_angle = 2.2923
|
|
E_dihed = 1.2968 E_impro = 0.0000 E_vdwl = 769.0550
|
|
E_coul = 14831.4506 E_long = -19681.0829 Press = -433.1403
|
|
Volume = 10988.3793
|
|
SHAKE stats (type/ave/delta) on step 84000
|
|
2 1.09006 6.06198e-07
|
|
4 0.945049 0
|
|
5 1.00005 4.49178e-06
|
|
6 109.47 0.000441934
|
|
---------------- Step 84000 ----- CPU = 241.8343 (sec) ----------------
|
|
TotEng = -3318.8799 KinEng = 640.7312 Temp = 295.8056
|
|
PotEng = -3959.6111 E_bond = 0.0463 E_angle = 4.6734
|
|
E_dihed = 1.7195 E_impro = 0.0000 E_vdwl = 708.5928
|
|
E_coul = 15003.9089 E_long = -19678.5521 Press = -180.6424
|
|
Volume = 10805.4578
|
|
SHAKE stats (type/ave/delta) on step 85000
|
|
2 1.09003 9.89465e-07
|
|
4 0.945024 0
|
|
5 1.00003 1.18475e-05
|
|
6 109.47 0.000665894
|
|
---------------- Step 85000 ----- CPU = 244.8560 (sec) ----------------
|
|
TotEng = -3324.8249 KinEng = 650.8993 Temp = 300.4999
|
|
PotEng = -3975.7243 E_bond = 0.0711 E_angle = 2.4652
|
|
E_dihed = 0.2260 E_impro = 0.0000 E_vdwl = 715.4945
|
|
E_coul = 14983.0746 E_long = -19677.0556 Press = -774.7945
|
|
Volume = 11070.6600
|
|
SHAKE stats (type/ave/delta) on step 86000
|
|
2 1.09005 1.80712e-06
|
|
4 0.945045 0
|
|
5 1.00005 8.41261e-06
|
|
6 109.47 0.000635339
|
|
---------------- Step 86000 ----- CPU = 247.8130 (sec) ----------------
|
|
TotEng = -3382.7083 KinEng = 654.6003 Temp = 302.2085
|
|
PotEng = -4037.3087 E_bond = 0.3105 E_angle = 2.2122
|
|
E_dihed = 0.4363 E_impro = 0.0000 E_vdwl = 726.2105
|
|
E_coul = 14911.6063 E_long = -19678.0845 Press = -851.6932
|
|
Volume = 10959.7631
|
|
SHAKE stats (type/ave/delta) on step 87000
|
|
2 1.08992 2.23588e-06
|
|
4 0.944928 0
|
|
5 0.999926 1.13892e-05
|
|
6 109.47 0.00121587
|
|
---------------- Step 87000 ----- CPU = 250.7565 (sec) ----------------
|
|
TotEng = -3418.1243 KinEng = 649.3786 Temp = 299.7978
|
|
PotEng = -4067.5028 E_bond = 0.3286 E_angle = 2.6234
|
|
E_dihed = 2.1268 E_impro = 0.0000 E_vdwl = 799.2231
|
|
E_coul = 14805.3578 E_long = -19677.1624 Press = 157.1942
|
|
Volume = 11085.9007
|
|
SHAKE stats (type/ave/delta) on step 88000
|
|
2 1.09005 3.98154e-06
|
|
4 0.945041 0
|
|
5 1.00005 9.96635e-06
|
|
6 109.47 0.000991843
|
|
---------------- Step 88000 ----- CPU = 253.7826 (sec) ----------------
|
|
TotEng = -3370.5905 KinEng = 643.0476 Temp = 296.8750
|
|
PotEng = -4013.6380 E_bond = 0.1068 E_angle = 2.4880
|
|
E_dihed = 0.3408 E_impro = 0.0000 E_vdwl = 710.5301
|
|
E_coul = 14952.1528 E_long = -19679.2566 Press = -988.6690
|
|
Volume = 11016.0790
|
|
SHAKE stats (type/ave/delta) on step 89000
|
|
2 1.09011 1.11038e-06
|
|
4 0.945092 0
|
|
5 1.0001 4.8048e-06
|
|
6 109.47 0.000489517
|
|
---------------- Step 89000 ----- CPU = 256.8258 (sec) ----------------
|
|
TotEng = -3302.1876 KinEng = 709.8284 Temp = 327.7056
|
|
PotEng = -4012.0160 E_bond = 0.9365 E_angle = 2.8769
|
|
E_dihed = 0.1861 E_impro = 0.0000 E_vdwl = 739.6039
|
|
E_coul = 14922.6844 E_long = -19678.3039 Press = -223.5914
|
|
Volume = 10763.8434
|
|
SHAKE stats (type/ave/delta) on step 90000
|
|
2 1.09002 1.89812e-06
|
|
4 0.945017 0
|
|
5 1.00002 9.78569e-06
|
|
6 109.47 0.000775207
|
|
---------------- Step 90000 ----- CPU = 259.7494 (sec) ----------------
|
|
TotEng = -3328.6386 KinEng = 651.6756 Temp = 300.8582
|
|
PotEng = -3980.3142 E_bond = 1.2369 E_angle = 5.4758
|
|
E_dihed = 1.0874 E_impro = 0.0000 E_vdwl = 741.1274
|
|
E_coul = 14949.8713 E_long = -19679.1130 Press = -474.6910
|
|
Volume = 11173.9158
|
|
SHAKE stats (type/ave/delta) on step 91000
|
|
2 1.08999 1.652e-06
|
|
4 0.944988 0
|
|
5 0.999988 5.22439e-06
|
|
6 109.47 0.000490139
|
|
---------------- Step 91000 ----- CPU = 262.6958 (sec) ----------------
|
|
TotEng = -3429.9826 KinEng = 610.7874 Temp = 281.9814
|
|
PotEng = -4040.7700 E_bond = 0.3281 E_angle = 2.0697
|
|
E_dihed = 0.5012 E_impro = 0.0000 E_vdwl = 745.4361
|
|
E_coul = 14891.3524 E_long = -19680.4575 Press = -290.0401
|
|
Volume = 10822.7783
|
|
SHAKE stats (type/ave/delta) on step 92000
|
|
2 1.08992 3.77102e-06
|
|
4 0.944935 0
|
|
5 0.999931 9.68531e-06
|
|
6 109.47 0.00084647
|
|
---------------- Step 92000 ----- CPU = 265.6517 (sec) ----------------
|
|
TotEng = -3382.1581 KinEng = 644.7492 Temp = 297.6606
|
|
PotEng = -4026.9073 E_bond = 1.0238 E_angle = 5.8733
|
|
E_dihed = 2.7375 E_impro = 0.0000 E_vdwl = 753.6762
|
|
E_coul = 14886.5722 E_long = -19676.7902 Press = -604.9844
|
|
Volume = 11019.5662
|
|
SHAKE stats (type/ave/delta) on step 93000
|
|
2 1.09 1.3473e-06
|
|
4 0.945001 0
|
|
5 1 7.71025e-06
|
|
6 109.47 0.000644922
|
|
---------------- Step 93000 ----- CPU = 268.5894 (sec) ----------------
|
|
TotEng = -3420.7784 KinEng = 661.9272 Temp = 305.5911
|
|
PotEng = -4082.7056 E_bond = 0.9045 E_angle = 4.1315
|
|
E_dihed = 1.0381 E_impro = 0.0000 E_vdwl = 829.2145
|
|
E_coul = 14762.1199 E_long = -19680.1141 Press = 940.5116
|
|
Volume = 11016.8081
|
|
SHAKE stats (type/ave/delta) on step 94000
|
|
2 1.09002 1.79815e-06
|
|
4 0.945018 0
|
|
5 1.00002 5.33201e-06
|
|
6 109.47 0.000476968
|
|
---------------- Step 94000 ----- CPU = 271.5746 (sec) ----------------
|
|
TotEng = -3412.5170 KinEng = 647.4332 Temp = 298.8997
|
|
PotEng = -4059.9501 E_bond = 0.1945 E_angle = 2.7228
|
|
E_dihed = 0.2839 E_impro = 0.0000 E_vdwl = 810.0743
|
|
E_coul = 14804.4551 E_long = -19677.6808 Press = 365.7137
|
|
Volume = 11098.6935
|
|
SHAKE stats (type/ave/delta) on step 95000
|
|
2 1.08993 1.01037e-06
|
|
4 0.944943 0
|
|
5 0.999941 4.12993e-06
|
|
6 109.47 0.000378564
|
|
---------------- Step 95000 ----- CPU = 274.4468 (sec) ----------------
|
|
TotEng = -3354.4992 KinEng = 636.4184 Temp = 293.8145
|
|
PotEng = -3990.9176 E_bond = 0.2295 E_angle = 4.3092
|
|
E_dihed = 0.6261 E_impro = 0.0000 E_vdwl = 759.3081
|
|
E_coul = 14922.1164 E_long = -19677.5069 Press = 23.1500
|
|
Volume = 11102.5199
|
|
SHAKE stats (type/ave/delta) on step 96000
|
|
2 1.09008 1.01167e-06
|
|
4 0.945072 0
|
|
5 1.00008 4.93322e-06
|
|
6 109.47 0.000440272
|
|
---------------- Step 96000 ----- CPU = 277.3217 (sec) ----------------
|
|
TotEng = -3348.4792 KinEng = 676.0427 Temp = 312.1078
|
|
PotEng = -4024.5219 E_bond = 0.8585 E_angle = 3.5835
|
|
E_dihed = 0.7186 E_impro = 0.0000 E_vdwl = 773.0317
|
|
E_coul = 14875.7395 E_long = -19678.4538 Press = 445.7100
|
|
Volume = 10791.7290
|
|
SHAKE stats (type/ave/delta) on step 97000
|
|
2 1.08998 1.05054e-07
|
|
4 0.944982 0
|
|
5 0.999982 3.66225e-06
|
|
6 109.47 0.000401338
|
|
---------------- Step 97000 ----- CPU = 280.1605 (sec) ----------------
|
|
TotEng = -3328.8212 KinEng = 639.7520 Temp = 295.3535
|
|
PotEng = -3968.5732 E_bond = 0.8510 E_angle = 3.2067
|
|
E_dihed = 0.7074 E_impro = 0.0000 E_vdwl = 751.0631
|
|
E_coul = 14957.3239 E_long = -19681.7253 Press = 161.0313
|
|
Volume = 11027.0073
|
|
SHAKE stats (type/ave/delta) on step 98000
|
|
2 1.08994 1.67952e-07
|
|
4 0.944946 0
|
|
5 0.999943 3.78697e-06
|
|
6 109.47 0.00041778
|
|
---------------- Step 98000 ----- CPU = 283.0201 (sec) ----------------
|
|
TotEng = -3415.9242 KinEng = 615.4725 Temp = 284.1444
|
|
PotEng = -4031.3966 E_bond = 0.0212 E_angle = 2.5029
|
|
E_dihed = 0.3566 E_impro = 0.0000 E_vdwl = 750.4847
|
|
E_coul = 14892.0053 E_long = -19676.7674 Press = -688.2221
|
|
Volume = 11028.7906
|
|
SHAKE stats (type/ave/delta) on step 99000
|
|
2 1.09006 1.3602e-06
|
|
4 0.94505 0
|
|
5 1.00005 1.05938e-05
|
|
6 109.47 0.000925092
|
|
---------------- Step 99000 ----- CPU = 285.6842 (sec) ----------------
|
|
TotEng = -3375.8433 KinEng = 622.1832 Temp = 287.2425
|
|
PotEng = -3998.0265 E_bond = 0.2948 E_angle = 3.5949
|
|
E_dihed = 0.8847 E_impro = 0.0000 E_vdwl = 717.8269
|
|
E_coul = 14957.5577 E_long = -19678.1854 Press = -561.1277
|
|
Volume = 10878.7141
|
|
SHAKE stats (type/ave/delta) on step 100000
|
|
2 1.08996 2.69869e-06
|
|
4 0.944969 0
|
|
5 0.999967 6.19999e-06
|
|
6 109.47 0.000807005
|
|
---------------- Step 100000 ----- CPU = 288.3450 (sec) ----------------
|
|
TotEng = -3407.8985 KinEng = 653.2829 Temp = 301.6003
|
|
PotEng = -4061.1814 E_bond = 0.5919 E_angle = 1.3075
|
|
E_dihed = 0.4663 E_impro = 0.0000 E_vdwl = 797.0183
|
|
E_coul = 14817.1160 E_long = -19677.6815 Press = -42.8806
|
|
Volume = 11094.0219
|
|
Loop time of 288.345 on 8 procs for 100000 steps with 1090 atoms
|
|
|
|
Pair time (%) = 132.56 (45.9726)
|
|
Bond time (%) = 0.371695 (0.128906)
|
|
Kspce time (%) = 56.8942 (19.7313)
|
|
Neigh time (%) = 19.3274 (6.70287)
|
|
Comm time (%) = 29.0317 (10.0684)
|
|
Outpt time (%) = 0.005382 (0.00186651)
|
|
Other time (%) = 50.1551 (17.3941)
|
|
|
|
FFT time (% of Kspce) = 10.4211 (18.3166)
|
|
FFT Gflps 3d (1d only) = 5.26221 34.9488
|
|
|
|
Nlocal: 136.25 ave 149 max 128 min
|
|
Histogram: 3 0 1 1 0 0 1 0 1 1
|
|
Nghost: 4108.62 ave 4165 max 4069 min
|
|
Histogram: 2 1 0 2 0 1 0 0 1 1
|
|
Neighs: 48338.6 ave 54228 max 42652 min
|
|
Histogram: 1 1 1 0 0 1 2 1 0 1
|
|
|
|
Total # of neighbors = 386709
|
|
Ave neighs/atom = 354.779
|
|
Ave special neighs/atom = 2.05872
|
|
Neighbor list builds = 8245
|
|
Dangerous builds = 1259
|
|
reset_timestep 0
|
|
|
|
|
|
variable dlambda equal -1.0
|
|
variable minusdl equal 1.0
|
|
variable dq1 equal 0.145*v_dlambda+0.180*v_dlambda
|
|
variable dq2 equal 0.180*v_dlambda
|
|
variable dq3 equal -0.060*v_dlambda
|
|
variable dq4 equal 0.040*v_dlambda-0.060*v_dlambda
|
|
variable dq5 equal -0.683*v_dlambda
|
|
variable dq6 equal 0.418*v_dlambda
|
|
|
|
compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
|
|
compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
|
|
|
|
fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp
|
|
|
|
# compute cRDF all rdf 100 1 1
|
|
# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
|
|
|
|
# compute cMSD all msd
|
|
# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
|
|
|
|
dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
|
|
dump dCONF all custom 5000 dump.lammpstrj id mol type element x y z ix iy iz
|
|
dump_modify dCONF element C C H H O H H O
|
|
|
|
# restart ${nrestart} restart.*.lmp
|
|
|
|
run ${nsteps}
|
|
run 500000
|
|
PPPM initialization ...
|
|
G vector (1/distance) = 0.267182
|
|
grid = 12 12 12
|
|
stencil order = 5
|
|
estimated absolute RMS force accuracy = 0.0263733
|
|
estimated relative force accuracy = 7.94223e-05
|
|
using double precision FFTs
|
|
3d grid and FFT values/proc = 2197 288
|
|
FEP settings ...
|
|
temperature = 300.000000
|
|
tail no
|
|
lj/cut/coul/long/soft lambda 2-3 7-8
|
|
lj/cut/coul/long/soft lambda 3-3 4-4
|
|
lj/cut/coul/long/soft lambda 4-4 6-6
|
|
lj/cut/coul/long/soft lambda 5-6 7-8
|
|
1-1 charge
|
|
2-2 charge
|
|
3-3 charge
|
|
4-4 charge
|
|
5-5 charge
|
|
6-6 charge
|
|
SHAKE stats (type/ave/delta) on step 0
|
|
2 1.08996 2.69869e-06
|
|
4 0.944969 0
|
|
5 0.999967 6.19999e-06
|
|
6 109.47 0.000807005
|
|
Memory usage per processor = 10.7327 Mbytes
|
|
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
|
TotEng = -3407.5113 KinEng = 653.2829 Temp = 301.6003
|
|
PotEng = -4060.7942 E_bond = 0.5919 E_angle = 1.3075
|
|
E_dihed = 0.4663 E_impro = 0.0000 E_vdwl = 797.0183
|
|
E_coul = 14597.1521 E_long = -19457.3304 Press = -46.0787
|
|
Volume = 11094.0219
|
|
SHAKE stats (type/ave/delta) on step 1000
|
|
2 1.08991 2.86034e-06
|
|
4 0.944923 0
|
|
5 0.99992 5.27508e-06
|
|
6 109.47 0.000727396
|
|
---------------- Step 1000 ----- CPU = 2.5025 (sec) ----------------
|
|
TotEng = -3318.9244 KinEng = 642.0233 Temp = 296.4021
|
|
PotEng = -3960.9477 E_bond = 0.2731 E_angle = 3.5021
|
|
E_dihed = 0.0483 E_impro = 0.0000 E_vdwl = 779.1123
|
|
E_coul = 14713.8064 E_long = -19457.6900 Press = 889.8975
|
|
Volume = 10997.4875
|
|
SHAKE stats (type/ave/delta) on step 2000
|
|
2 1.08996 4.43431e-08
|
|
4 0.944966 0
|
|
5 0.999964 4.07137e-06
|
|
6 109.47 0.000378421
|
|
---------------- Step 2000 ----- CPU = 5.0189 (sec) ----------------
|
|
TotEng = -3406.6187 KinEng = 633.0691 Temp = 292.2682
|
|
PotEng = -4039.6877 E_bond = 0.5340 E_angle = 2.0809
|
|
E_dihed = 1.2988 E_impro = 0.0000 E_vdwl = 725.6150
|
|
E_coul = 14686.8452 E_long = -19456.0616 Press = -1154.9849
|
|
Volume = 10930.8493
|
|
SHAKE stats (type/ave/delta) on step 3000
|
|
2 1.08985 8.07375e-07
|
|
4 0.944872 0
|
|
5 0.999865 4.82875e-06
|
|
6 109.47 0.000417307
|
|
---------------- Step 3000 ----- CPU = 7.5118 (sec) ----------------
|
|
TotEng = -3417.8095 KinEng = 615.9509 Temp = 284.3653
|
|
PotEng = -4033.7603 E_bond = 0.3690 E_angle = 2.4896
|
|
E_dihed = 0.1996 E_impro = 0.0000 E_vdwl = 789.3834
|
|
E_coul = 14630.7433 E_long = -19456.9452 Press = -299.2154
|
|
Volume = 11192.0050
|
|
SHAKE stats (type/ave/delta) on step 4000
|
|
2 1.08997 4.01996e-07
|
|
4 0.944971 0
|
|
5 0.99997 5.46017e-06
|
|
6 109.47 0.000472908
|
|
---------------- Step 4000 ----- CPU = 10.0685 (sec) ----------------
|
|
TotEng = -3315.9587 KinEng = 687.1923 Temp = 317.2552
|
|
PotEng = -4003.1510 E_bond = 0.7548 E_angle = 3.7963
|
|
E_dihed = 1.9326 E_impro = 0.0000 E_vdwl = 789.5297
|
|
E_coul = 14656.1580 E_long = -19455.3224 Press = 886.9940
|
|
Volume = 10885.2231
|
|
SHAKE stats (type/ave/delta) on step 5000
|
|
2 1.09005 2.35102e-07
|
|
4 0.945039 0
|
|
5 1.00004 4.94195e-06
|
|
6 109.47 0.000468196
|
|
---------------- Step 5000 ----- CPU = 12.6148 (sec) ----------------
|
|
TotEng = -3368.8098 KinEng = 642.7022 Temp = 296.7155
|
|
PotEng = -4011.5120 E_bond = 0.2283 E_angle = 2.4538
|
|
E_dihed = 0.7299 E_impro = 0.0000 E_vdwl = 735.4340
|
|
E_coul = 14710.3111 E_long = -19460.6690 Press = -349.7898
|
|
Volume = 10788.7886
|
|
SHAKE stats (type/ave/delta) on step 6000
|
|
2 1.09001 9.37939e-07
|
|
4 0.945012 0
|
|
5 1.00001 4.32904e-06
|
|
6 109.47 0.000493244
|
|
---------------- Step 6000 ----- CPU = 15.2085 (sec) ----------------
|
|
TotEng = -3451.4131 KinEng = 638.6037 Temp = 294.8234
|
|
PotEng = -4090.0168 E_bond = 1.3692 E_angle = 4.1702
|
|
E_dihed = 0.2448 E_impro = 0.0000 E_vdwl = 772.1334
|
|
E_coul = 14590.5309 E_long = -19458.4653 Press = -584.2322
|
|
Volume = 10954.6249
|
|
SHAKE stats (type/ave/delta) on step 7000
|
|
2 1.08991 1.83687e-06
|
|
4 0.944922 0
|
|
5 0.999918 8.36035e-06
|
|
6 109.47 0.000516186
|
|
---------------- Step 7000 ----- CPU = 17.7916 (sec) ----------------
|
|
TotEng = -3376.1023 KinEng = 639.3765 Temp = 295.1801
|
|
PotEng = -4015.4789 E_bond = 0.2985 E_angle = 4.1197
|
|
E_dihed = 0.8725 E_impro = 0.0000 E_vdwl = 793.7104
|
|
E_coul = 14643.4914 E_long = -19457.9712 Press = 383.3434
|
|
Volume = 11110.5967
|
|
SHAKE stats (type/ave/delta) on step 8000
|
|
2 1.09002 4.36628e-06
|
|
4 0.945019 0
|
|
5 1.00002 1.24097e-05
|
|
6 109.47 0.00156843
|
|
---------------- Step 8000 ----- CPU = 20.6105 (sec) ----------------
|
|
TotEng = -3396.4642 KinEng = 658.1756 Temp = 303.8591
|
|
PotEng = -4054.6399 E_bond = 0.4159 E_angle = 3.2277
|
|
E_dihed = 0.6385 E_impro = 0.0000 E_vdwl = 732.2328
|
|
E_coul = 14668.7169 E_long = -19459.8718 Press = -853.0950
|
|
Volume = 10848.6232
|
|
SHAKE stats (type/ave/delta) on step 9000
|
|
2 1.09004 3.76703e-07
|
|
4 0.945033 0
|
|
5 1.00004 4.42284e-06
|
|
6 109.47 0.000463924
|
|
---------------- Step 9000 ----- CPU = 23.3869 (sec) ----------------
|
|
TotEng = -3405.4257 KinEng = 658.1784 Temp = 303.8604
|
|
PotEng = -4063.6041 E_bond = 0.2683 E_angle = 4.5446
|
|
E_dihed = 1.3993 E_impro = 0.0000 E_vdwl = 769.2478
|
|
E_coul = 14621.1022 E_long = -19460.1663 Press = 531.0024
|
|
Volume = 10555.4218
|
|
SHAKE stats (type/ave/delta) on step 10000
|
|
2 1.09002 7.32086e-07
|
|
4 0.945018 0
|
|
5 1.00002 5.22938e-06
|
|
6 109.47 0.000484547
|
|
---------------- Step 10000 ----- CPU = 26.2266 (sec) ----------------
|
|
TotEng = -3304.6518 KinEng = 636.5059 Temp = 293.8549
|
|
PotEng = -3941.1577 E_bond = 1.0165 E_angle = 2.1563
|
|
E_dihed = 0.4514 E_impro = 0.0000 E_vdwl = 749.2879
|
|
E_coul = 14762.4681 E_long = -19456.5380 Press = -255.3020
|
|
Volume = 11296.1924
|
|
SHAKE stats (type/ave/delta) on step 11000
|
|
2 1.09005 7.39059e-06
|
|
4 0.945043 0
|
|
5 1.00005 1.07999e-05
|
|
6 109.47 0.00129422
|
|
---------------- Step 11000 ----- CPU = 28.9520 (sec) ----------------
|
|
TotEng = -3368.3580 KinEng = 634.6226 Temp = 292.9854
|
|
PotEng = -4002.9806 E_bond = 0.1065 E_angle = 2.6623
|
|
E_dihed = 2.8316 E_impro = 0.0000 E_vdwl = 723.8381
|
|
E_coul = 14725.2279 E_long = -19457.6470 Press = -804.9535
|
|
Volume = 11163.4213
|
|
SHAKE stats (type/ave/delta) on step 12000
|
|
2 1.09011 2.59958e-06
|
|
4 0.945099 0
|
|
5 1.00011 9.08006e-06
|
|
6 109.47 0.000664601
|
|
---------------- Step 12000 ----- CPU = 31.7106 (sec) ----------------
|
|
TotEng = -3431.7311 KinEng = 647.9695 Temp = 299.1473
|
|
PotEng = -4079.7006 E_bond = 0.0273 E_angle = 1.9433
|
|
E_dihed = 1.8367 E_impro = 0.0000 E_vdwl = 788.9009
|
|
E_coul = 14587.4785 E_long = -19459.8873 Press = 28.1376
|
|
Volume = 10980.8138
|
|
SHAKE stats (type/ave/delta) on step 13000
|
|
2 1.09 1.83421e-06
|
|
4 0.944997 0
|
|
5 0.999997 8.18028e-06
|
|
6 109.47 0.000775306
|
|
---------------- Step 13000 ----- CPU = 34.4953 (sec) ----------------
|
|
TotEng = -3387.7585 KinEng = 658.0676 Temp = 303.8092
|
|
PotEng = -4045.8261 E_bond = 0.2250 E_angle = 3.6494
|
|
E_dihed = 1.0396 E_impro = 0.0000 E_vdwl = 743.6230
|
|
E_coul = 14668.0665 E_long = -19462.4296 Press = -382.7643
|
|
Volume = 10730.4027
|
|
SHAKE stats (type/ave/delta) on step 14000
|
|
2 1.08985 1.77394e-07
|
|
4 0.944873 0
|
|
5 0.999867 4.49842e-06
|
|
6 109.47 0.000362089
|
|
---------------- Step 14000 ----- CPU = 37.2845 (sec) ----------------
|
|
TotEng = -3354.6105 KinEng = 678.4798 Temp = 313.2329
|
|
PotEng = -4033.0903 E_bond = 1.4436 E_angle = 3.6907
|
|
E_dihed = 0.0652 E_impro = 0.0000 E_vdwl = 800.9310
|
|
E_coul = 14622.2069 E_long = -19461.4278 Press = 499.2205
|
|
Volume = 10981.1511
|
|
SHAKE stats (type/ave/delta) on step 15000
|
|
2 1.08996 8.43306e-07
|
|
4 0.944969 0
|
|
5 0.999968 4.46159e-06
|
|
6 109.47 0.000390196
|
|
---------------- Step 15000 ----- CPU = 40.1189 (sec) ----------------
|
|
TotEng = -3335.1763 KinEng = 641.2657 Temp = 296.0523
|
|
PotEng = -3976.4420 E_bond = 0.4430 E_angle = 3.6310
|
|
E_dihed = 1.2825 E_impro = 0.0000 E_vdwl = 758.7197
|
|
E_coul = 14716.9384 E_long = -19457.4566 Press = 149.4820
|
|
Volume = 11056.6272
|
|
SHAKE stats (type/ave/delta) on step 16000
|
|
2 1.08994 2.59424e-06
|
|
4 0.944953 0
|
|
5 0.999948 6.368e-06
|
|
6 109.47 0.000443174
|
|
---------------- Step 16000 ----- CPU = 42.9367 (sec) ----------------
|
|
TotEng = -3348.5365 KinEng = 645.7195 Temp = 298.1085
|
|
PotEng = -3994.2560 E_bond = 1.0574 E_angle = 5.3601
|
|
E_dihed = 0.3283 E_impro = 0.0000 E_vdwl = 712.9934
|
|
E_coul = 14742.8813 E_long = -19456.8765 Press = -971.6709
|
|
Volume = 11031.0894
|
|
SHAKE stats (type/ave/delta) on step 17000
|
|
2 1.08992 1.3692e-06
|
|
4 0.944928 0
|
|
5 0.999925 5.49742e-06
|
|
6 109.47 0.000432455
|
|
---------------- Step 17000 ----- CPU = 45.6226 (sec) ----------------
|
|
TotEng = -3356.9063 KinEng = 651.5455 Temp = 300.7982
|
|
PotEng = -4008.4518 E_bond = 0.0111 E_angle = 3.7515
|
|
E_dihed = 1.3631 E_impro = 0.0000 E_vdwl = 769.2681
|
|
E_coul = 14675.8479 E_long = -19458.6935 Press = 156.0789
|
|
Volume = 10978.2236
|
|
SHAKE stats (type/ave/delta) on step 18000
|
|
2 1.08997 1.10148e-06
|
|
4 0.944976 0
|
|
5 0.999974 6.53282e-06
|
|
6 109.47 0.000616405
|
|
---------------- Step 18000 ----- CPU = 48.3258 (sec) ----------------
|
|
TotEng = -3468.6444 KinEng = 613.0648 Temp = 283.0329
|
|
PotEng = -4081.7092 E_bond = 0.2618 E_angle = 5.3484
|
|
E_dihed = 0.3582 E_impro = 0.0000 E_vdwl = 770.3022
|
|
E_coul = 14601.1964 E_long = -19459.1762 Press = -95.2168
|
|
Volume = 10755.8585
|
|
SHAKE stats (type/ave/delta) on step 19000
|
|
2 1.09003 5.11003e-06
|
|
4 0.94503 0
|
|
5 1.00003 1.36426e-05
|
|
6 109.47 0.00101638
|
|
---------------- Step 19000 ----- CPU = 51.1740 (sec) ----------------
|
|
TotEng = -3343.3280 KinEng = 686.3657 Temp = 316.8736
|
|
PotEng = -4029.6936 E_bond = 0.8336 E_angle = 4.5757
|
|
E_dihed = 0.1716 E_impro = 0.0000 E_vdwl = 803.4159
|
|
E_coul = 14619.6202 E_long = -19458.3107 Press = 574.2245
|
|
Volume = 10972.2012
|
|
SHAKE stats (type/ave/delta) on step 20000
|
|
2 1.0901 2.58693e-06
|
|
4 0.945083 0
|
|
5 1.00009 1.01775e-05
|
|
6 109.47 0.000815342
|
|
---------------- Step 20000 ----- CPU = 53.8900 (sec) ----------------
|
|
TotEng = -3365.7533 KinEng = 667.7507 Temp = 308.2796
|
|
PotEng = -4033.5039 E_bond = 0.8223 E_angle = 5.9010
|
|
E_dihed = 2.2739 E_impro = 0.0000 E_vdwl = 790.6769
|
|
E_coul = 14626.7007 E_long = -19459.8788 Press = 703.1253
|
|
Volume = 10869.2032
|
|
SHAKE stats (type/ave/delta) on step 21000
|
|
2 1.08996 1.20591e-06
|
|
4 0.944965 0
|
|
5 0.999964 5.3852e-06
|
|
6 109.47 0.000500488
|
|
---------------- Step 21000 ----- CPU = 56.5754 (sec) ----------------
|
|
TotEng = -3366.7092 KinEng = 638.1340 Temp = 294.6065
|
|
PotEng = -4004.8433 E_bond = 1.0000 E_angle = 3.5280
|
|
E_dihed = 0.3870 E_impro = 0.0000 E_vdwl = 778.7685
|
|
E_coul = 14671.6730 E_long = -19460.1996 Press = 441.9289
|
|
Volume = 10928.7605
|
|
SHAKE stats (type/ave/delta) on step 22000
|
|
2 1.08998 2.80205e-06
|
|
4 0.944982 0
|
|
5 0.999982 4.48465e-06
|
|
6 109.47 0.000507136
|
|
---------------- Step 22000 ----- CPU = 59.2703 (sec) ----------------
|
|
TotEng = -3468.4374 KinEng = 638.2890 Temp = 294.6781
|
|
PotEng = -4106.7264 E_bond = 0.4968 E_angle = 4.4275
|
|
E_dihed = 2.5980 E_impro = 0.0000 E_vdwl = 797.1141
|
|
E_coul = 14550.3392 E_long = -19461.7020 Press = 59.3523
|
|
Volume = 10752.7457
|
|
SHAKE stats (type/ave/delta) on step 23000
|
|
2 1.09013 2.52278e-06
|
|
4 0.945107 0
|
|
5 1.00012 8.91879e-06
|
|
6 109.47 0.00077015
|
|
---------------- Step 23000 ----- CPU = 61.9889 (sec) ----------------
|
|
TotEng = -3435.7592 KinEng = 631.5626 Temp = 291.5727
|
|
PotEng = -4067.3218 E_bond = 0.7214 E_angle = 4.3701
|
|
E_dihed = 0.6844 E_impro = 0.0000 E_vdwl = 805.8244
|
|
E_coul = 14578.6922 E_long = -19457.6142 Press = 572.5981
|
|
Volume = 10783.4538
|
|
SHAKE stats (type/ave/delta) on step 24000
|
|
2 1.09003 2.58117e-06
|
|
4 0.94503 0
|
|
5 1.00003 6.56793e-06
|
|
6 109.47 0.000549671
|
|
---------------- Step 24000 ----- CPU = 64.6486 (sec) ----------------
|
|
TotEng = -3372.2991 KinEng = 645.6266 Temp = 298.0656
|
|
PotEng = -4017.9257 E_bond = 1.2082 E_angle = 7.4418
|
|
E_dihed = 0.3331 E_impro = 0.0000 E_vdwl = 771.2964
|
|
E_coul = 14662.2438 E_long = -19460.4489 Press = -21.5564
|
|
Volume = 11072.4599
|
|
SHAKE stats (type/ave/delta) on step 25000
|
|
2 1.09012 2.09489e-06
|
|
4 0.945098 0
|
|
5 1.00011 1.18377e-05
|
|
6 109.47 0.00143318
|
|
---------------- Step 25000 ----- CPU = 67.2037 (sec) ----------------
|
|
TotEng = -3335.8979 KinEng = 669.7432 Temp = 309.1995
|
|
PotEng = -4005.6411 E_bond = 0.1217 E_angle = 4.0858
|
|
E_dihed = 0.1767 E_impro = 0.0000 E_vdwl = 712.5505
|
|
E_coul = 14733.0772 E_long = -19455.6530 Press = -987.8143
|
|
Volume = 11074.0277
|
|
SHAKE stats (type/ave/delta) on step 26000
|
|
2 1.09003 1.3376e-06
|
|
4 0.94503 1.11022e-15
|
|
5 1.00003 4.65522e-06
|
|
6 109.47 0.000418445
|
|
---------------- Step 26000 ----- CPU = 69.8037 (sec) ----------------
|
|
TotEng = -3347.9772 KinEng = 647.2756 Temp = 298.8269
|
|
PotEng = -3995.2528 E_bond = 4.1809 E_angle = 4.6999
|
|
E_dihed = 1.1877 E_impro = 0.0000 E_vdwl = 768.8518
|
|
E_coul = 14684.4898 E_long = -19458.6628 Press = -562.6427
|
|
Volume = 11312.8216
|
|
SHAKE stats (type/ave/delta) on step 27000
|
|
2 1.08985 1.34596e-06
|
|
4 0.944873 1.22125e-15
|
|
5 0.999866 4.9645e-06
|
|
6 109.47 0.000493273
|
|
---------------- Step 27000 ----- CPU = 72.4560 (sec) ----------------
|
|
TotEng = -3442.1071 KinEng = 642.7423 Temp = 296.7340
|
|
PotEng = -4084.8494 E_bond = 0.7242 E_angle = 3.7015
|
|
E_dihed = 2.4393 E_impro = 0.0000 E_vdwl = 767.3056
|
|
E_coul = 14600.7542 E_long = -19459.7742 Press = -353.9820
|
|
Volume = 10945.7686
|
|
SHAKE stats (type/ave/delta) on step 28000
|
|
2 1.09001 4.50414e-06
|
|
4 0.945007 0
|
|
5 1.00001 1.09243e-05
|
|
6 109.47 0.000935067
|
|
---------------- Step 28000 ----- CPU = 75.1069 (sec) ----------------
|
|
TotEng = -3407.1561 KinEng = 630.3013 Temp = 290.9904
|
|
PotEng = -4037.4574 E_bond = 0.9591 E_angle = 3.8930
|
|
E_dihed = 0.1873 E_impro = 0.0000 E_vdwl = 799.5770
|
|
E_coul = 14617.6712 E_long = -19459.7449 Press = 718.5693
|
|
Volume = 10775.9052
|
|
SHAKE stats (type/ave/delta) on step 29000
|
|
2 1.09011 3.62794e-06
|
|
4 0.94509 0
|
|
5 1.0001 9.33571e-06
|
|
6 109.47 0.000677831
|
|
---------------- Step 29000 ----- CPU = 77.8751 (sec) ----------------
|
|
TotEng = -3338.0746 KinEng = 662.0759 Temp = 305.6597
|
|
PotEng = -4000.1504 E_bond = 1.0800 E_angle = 4.9436
|
|
E_dihed = 0.1952 E_impro = 0.0000 E_vdwl = 701.4060
|
|
E_coul = 14752.3177 E_long = -19460.0929 Press = -1077.7726
|
|
Volume = 10953.5820
|
|
SHAKE stats (type/ave/delta) on step 30000
|
|
2 1.08992 2.17608e-06
|
|
4 0.94493 0
|
|
5 0.999925 8.28655e-06
|
|
6 109.47 0.000828979
|
|
---------------- Step 30000 ----- CPU = 80.6369 (sec) ----------------
|
|
TotEng = -3377.6715 KinEng = 664.7482 Temp = 306.8934
|
|
PotEng = -4042.4197 E_bond = 1.0688 E_angle = 6.1364
|
|
E_dihed = 1.6290 E_impro = 0.0000 E_vdwl = 739.8880
|
|
E_coul = 14667.9889 E_long = -19459.1308 Press = -686.8925
|
|
Volume = 11020.7940
|
|
SHAKE stats (type/ave/delta) on step 31000
|
|
2 1.08994 4.06887e-07
|
|
4 0.944945 0
|
|
5 0.999942 4.97605e-06
|
|
6 109.47 0.000482166
|
|
---------------- Step 31000 ----- CPU = 83.3350 (sec) ----------------
|
|
TotEng = -3402.6346 KinEng = 655.3352 Temp = 302.5478
|
|
PotEng = -4057.9698 E_bond = 0.3119 E_angle = 5.6852
|
|
E_dihed = 0.7224 E_impro = 0.0000 E_vdwl = 728.0504
|
|
E_coul = 14665.6667 E_long = -19458.4064 Press = -1572.0479
|
|
Volume = 11236.6005
|
|
SHAKE stats (type/ave/delta) on step 32000
|
|
2 1.09016 1.44671e-06
|
|
4 0.945137 0
|
|
5 1.00015 4.70134e-06
|
|
6 109.47 0.00045678
|
|
---------------- Step 32000 ----- CPU = 85.9629 (sec) ----------------
|
|
TotEng = -3428.1818 KinEng = 648.1793 Temp = 299.2441
|
|
PotEng = -4076.3611 E_bond = 0.9152 E_angle = 2.6053
|
|
E_dihed = 0.2064 E_impro = 0.0000 E_vdwl = 800.1271
|
|
E_coul = 14578.4717 E_long = -19458.6868 Press = -176.9094
|
|
Volume = 11058.5461
|
|
SHAKE stats (type/ave/delta) on step 33000
|
|
2 1.09005 1.26356e-06
|
|
4 0.945048 0
|
|
5 1.00005 5.44693e-06
|
|
6 109.47 0.000528968
|
|
---------------- Step 33000 ----- CPU = 88.6726 (sec) ----------------
|
|
TotEng = -3431.2781 KinEng = 653.6342 Temp = 301.7625
|
|
PotEng = -4084.9122 E_bond = 0.8547 E_angle = 3.5956
|
|
E_dihed = 0.6765 E_impro = 0.0000 E_vdwl = 842.5959
|
|
E_coul = 14527.2755 E_long = -19459.9105 Press = 1516.7569
|
|
Volume = 10662.7269
|
|
SHAKE stats (type/ave/delta) on step 34000
|
|
2 1.08996 6.12058e-06
|
|
4 0.944966 0
|
|
5 0.999966 1.08947e-05
|
|
6 109.47 0.00103035
|
|
---------------- Step 34000 ----- CPU = 91.4547 (sec) ----------------
|
|
TotEng = -3383.3754 KinEng = 661.4804 Temp = 305.3848
|
|
PotEng = -4044.8558 E_bond = 0.1509 E_angle = 4.8309
|
|
E_dihed = 1.0020 E_impro = 0.0000 E_vdwl = 757.3784
|
|
E_coul = 14653.7528 E_long = -19461.9708 Press = -56.3195
|
|
Volume = 10882.2022
|
|
SHAKE stats (type/ave/delta) on step 35000
|
|
2 1.08995 1.23618e-06
|
|
4 0.944955 0
|
|
5 0.999953 4.99932e-06
|
|
6 109.47 0.000415634
|
|
---------------- Step 35000 ----- CPU = 94.0986 (sec) ----------------
|
|
TotEng = -3370.2061 KinEng = 655.0090 Temp = 302.3972
|
|
PotEng = -4025.2151 E_bond = 0.6891 E_angle = 6.9487
|
|
E_dihed = 0.6480 E_impro = 0.0000 E_vdwl = 778.2936
|
|
E_coul = 14648.5235 E_long = -19460.3180 Press = 314.5170
|
|
Volume = 10969.0317
|
|
SHAKE stats (type/ave/delta) on step 36000
|
|
2 1.09006 2.37901e-06
|
|
4 0.94505 0
|
|
5 1.00005 9.26398e-06
|
|
6 109.47 0.00111314
|
|
---------------- Step 36000 ----- CPU = 96.7416 (sec) ----------------
|
|
TotEng = -3370.8913 KinEng = 634.7677 Temp = 293.0524
|
|
PotEng = -4005.6590 E_bond = 0.1077 E_angle = 8.8680
|
|
E_dihed = 0.4974 E_impro = 0.0000 E_vdwl = 734.7716
|
|
E_coul = 14707.3179 E_long = -19457.2216 Press = -896.1274
|
|
Volume = 11159.3180
|
|
SHAKE stats (type/ave/delta) on step 37000
|
|
2 1.08999 5.02833e-06
|
|
4 0.944993 0
|
|
5 0.999993 8.35116e-06
|
|
6 109.47 0.000701332
|
|
---------------- Step 37000 ----- CPU = 99.3614 (sec) ----------------
|
|
TotEng = -3352.2945 KinEng = 635.1651 Temp = 293.2359
|
|
PotEng = -3987.4595 E_bond = 0.0403 E_angle = 5.2808
|
|
E_dihed = 0.5921 E_impro = 0.0000 E_vdwl = 789.3409
|
|
E_coul = 14677.6801 E_long = -19460.3938 Press = 1057.3684
|
|
Volume = 10664.9370
|
|
SHAKE stats (type/ave/delta) on step 38000
|
|
2 1.09003 3.94995e-06
|
|
4 0.945028 0
|
|
5 1.00003 1.51754e-05
|
|
6 109.47 0.00102413
|
|
---------------- Step 38000 ----- CPU = 102.1049 (sec) ----------------
|
|
TotEng = -3385.3221 KinEng = 664.8906 Temp = 306.9592
|
|
PotEng = -4050.2127 E_bond = 0.1848 E_angle = 6.0440
|
|
E_dihed = 0.7307 E_impro = 0.0000 E_vdwl = 813.5776
|
|
E_coul = 14587.8381 E_long = -19458.5878 Press = 783.2826
|
|
Volume = 10880.3770
|
|
SHAKE stats (type/ave/delta) on step 39000
|
|
2 1.09 1.47559e-06
|
|
4 0.945 0
|
|
5 1 6.65762e-06
|
|
6 109.47 0.000622746
|
|
---------------- Step 39000 ----- CPU = 104.7857 (sec) ----------------
|
|
TotEng = -3432.9995 KinEng = 658.8085 Temp = 304.1513
|
|
PotEng = -4091.8080 E_bond = 0.0859 E_angle = 3.4368
|
|
E_dihed = 1.2156 E_impro = 0.0000 E_vdwl = 767.5992
|
|
E_coul = 14595.8603 E_long = -19460.0058 Press = -401.9304
|
|
Volume = 10909.1133
|
|
SHAKE stats (type/ave/delta) on step 40000
|
|
2 1.08998 1.14431e-05
|
|
4 0.944981 0
|
|
5 0.99998 1.80032e-05
|
|
6 109.47 0.00189557
|
|
---------------- Step 40000 ----- CPU = 107.4176 (sec) ----------------
|
|
TotEng = -3390.6367 KinEng = 619.4983 Temp = 286.0030
|
|
PotEng = -4010.1350 E_bond = 0.1729 E_angle = 6.5083
|
|
E_dihed = 1.5484 E_impro = 0.0000 E_vdwl = 750.3972
|
|
E_coul = 14689.9483 E_long = -19458.7101 Press = -386.5781
|
|
Volume = 11021.6682
|
|
SHAKE stats (type/ave/delta) on step 41000
|
|
2 1.0901 1.45817e-06
|
|
4 0.94509 0
|
|
5 1.0001 4.08037e-06
|
|
6 109.47 0.000465284
|
|
---------------- Step 41000 ----- CPU = 110.3193 (sec) ----------------
|
|
TotEng = -3382.5589 KinEng = 673.4930 Temp = 310.9306
|
|
PotEng = -4056.0519 E_bond = 1.5141 E_angle = 8.2441
|
|
E_dihed = 0.3465 E_impro = 0.0000 E_vdwl = 787.7267
|
|
E_coul = 14603.5744 E_long = -19457.4577 Press = 138.3198
|
|
Volume = 10825.3092
|
|
SHAKE stats (type/ave/delta) on step 42000
|
|
2 1.09007 2.34079e-06
|
|
4 0.945064 0
|
|
5 1.00007 8.13794e-06
|
|
6 109.47 0.000540887
|
|
---------------- Step 42000 ----- CPU = 113.0254 (sec) ----------------
|
|
TotEng = -3430.9403 KinEng = 623.3308 Temp = 287.7724
|
|
PotEng = -4054.2711 E_bond = 0.0667 E_angle = 5.2219
|
|
E_dihed = 0.2314 E_impro = 0.0000 E_vdwl = 722.1525
|
|
E_coul = 14677.1788 E_long = -19459.1224 Press = -1390.0730
|
|
Volume = 11122.5268
|
|
SHAKE stats (type/ave/delta) on step 43000
|
|
2 1.09006 1.20007e-06
|
|
4 0.94505 0
|
|
5 1.00005 5.43429e-06
|
|
6 109.47 0.000423773
|
|
---------------- Step 43000 ----- CPU = 115.6519 (sec) ----------------
|
|
TotEng = -3377.3897 KinEng = 672.9942 Temp = 310.7004
|
|
PotEng = -4050.3839 E_bond = 0.6672 E_angle = 3.5586
|
|
E_dihed = 0.3698 E_impro = 0.0000 E_vdwl = 793.2172
|
|
E_coul = 14608.8140 E_long = -19457.0108 Press = 583.0815
|
|
Volume = 10689.8141
|
|
SHAKE stats (type/ave/delta) on step 44000
|
|
2 1.08989 3.56915e-07
|
|
4 0.944901 0
|
|
5 0.999896 3.74347e-06
|
|
6 109.47 0.000349304
|
|
---------------- Step 44000 ----- CPU = 118.3158 (sec) ----------------
|
|
TotEng = -3439.8148 KinEng = 622.0235 Temp = 287.1688
|
|
PotEng = -4061.8383 E_bond = 2.6072 E_angle = 3.6429
|
|
E_dihed = 0.1781 E_impro = 0.0000 E_vdwl = 782.4489
|
|
E_coul = 14608.1907 E_long = -19458.9060 Press = -507.8767
|
|
Volume = 10997.8569
|
|
SHAKE stats (type/ave/delta) on step 45000
|
|
2 1.09006 6.58358e-07
|
|
4 0.94505 0
|
|
5 1.00005 5.23162e-06
|
|
6 109.47 0.000426945
|
|
---------------- Step 45000 ----- CPU = 121.0589 (sec) ----------------
|
|
TotEng = -3338.9585 KinEng = 673.5168 Temp = 310.9417
|
|
PotEng = -4012.4753 E_bond = 0.9605 E_angle = 5.7651
|
|
E_dihed = 0.3545 E_impro = 0.0000 E_vdwl = 733.2167
|
|
E_coul = 14705.4500 E_long = -19458.2221 Press = -673.3425
|
|
Volume = 10959.0180
|
|
SHAKE stats (type/ave/delta) on step 46000
|
|
2 1.09 1.35911e-06
|
|
4 0.945004 0
|
|
5 1 5.67245e-06
|
|
6 109.47 0.000500321
|
|
---------------- Step 46000 ----- CPU = 123.7550 (sec) ----------------
|
|
TotEng = -3349.9303 KinEng = 654.1372 Temp = 301.9947
|
|
PotEng = -4004.0675 E_bond = 0.0150 E_angle = 8.3109
|
|
E_dihed = 0.3168 E_impro = 0.0000 E_vdwl = 698.6464
|
|
E_coul = 14745.8759 E_long = -19457.2325 Press = -985.1000
|
|
Volume = 10832.9233
|
|
SHAKE stats (type/ave/delta) on step 47000
|
|
2 1.08993 1.91408e-06
|
|
4 0.944937 0
|
|
5 0.999935 8.50142e-06
|
|
6 109.47 0.000954052
|
|
---------------- Step 47000 ----- CPU = 126.4448 (sec) ----------------
|
|
TotEng = -3420.9982 KinEng = 630.0723 Temp = 290.8847
|
|
PotEng = -4051.0704 E_bond = 0.5397 E_angle = 5.1748
|
|
E_dihed = 0.6167 E_impro = 0.0000 E_vdwl = 777.1187
|
|
E_coul = 14625.3807 E_long = -19459.9009 Press = -157.9330
|
|
Volume = 10986.8962
|
|
SHAKE stats (type/ave/delta) on step 48000
|
|
2 1.08996 8.81428e-08
|
|
4 0.944965 0
|
|
5 0.999963 4.51948e-06
|
|
6 109.47 0.000355078
|
|
---------------- Step 48000 ----- CPU = 129.0937 (sec) ----------------
|
|
TotEng = -3427.8287 KinEng = 644.9928 Temp = 297.7730
|
|
PotEng = -4072.8215 E_bond = 0.7322 E_angle = 3.9814
|
|
E_dihed = 0.3030 E_impro = 0.0000 E_vdwl = 808.0235
|
|
E_coul = 14572.3507 E_long = -19458.2123 Press = 237.0890
|
|
Volume = 11089.5102
|
|
SHAKE stats (type/ave/delta) on step 49000
|
|
2 1.09004 2.11432e-06
|
|
4 0.945034 0
|
|
5 1.00004 1.21115e-05
|
|
6 109.47 0.00154346
|
|
---------------- Step 49000 ----- CPU = 131.7597 (sec) ----------------
|
|
TotEng = -3390.6116 KinEng = 653.1301 Temp = 301.5297
|
|
PotEng = -4043.7416 E_bond = 1.0047 E_angle = 3.4289
|
|
E_dihed = 0.0804 E_impro = 0.0000 E_vdwl = 810.3710
|
|
E_coul = 14599.4281 E_long = -19458.0548 Press = 651.7026
|
|
Volume = 11014.2427
|
|
SHAKE stats (type/ave/delta) on step 50000
|
|
2 1.09003 1.25268e-06
|
|
4 0.945024 0
|
|
5 1.00003 5.04659e-06
|
|
6 109.47 0.000502674
|
|
---------------- Step 50000 ----- CPU = 134.3767 (sec) ----------------
|
|
TotEng = -3422.3507 KinEng = 666.6946 Temp = 307.7920
|
|
PotEng = -4089.0453 E_bond = 0.7877 E_angle = 3.1649
|
|
E_dihed = 0.2278 E_impro = 0.0000 E_vdwl = 811.9928
|
|
E_coul = 14556.0996 E_long = -19461.3180 Press = 662.6054
|
|
Volume = 10699.2273
|
|
SHAKE stats (type/ave/delta) on step 51000
|
|
2 1.09007 1.52039e-06
|
|
4 0.945064 0
|
|
5 1.00007 4.79124e-06
|
|
6 109.47 0.000504073
|
|
---------------- Step 51000 ----- CPU = 137.1281 (sec) ----------------
|
|
TotEng = -3408.4805 KinEng = 674.9501 Temp = 311.6033
|
|
PotEng = -4083.4306 E_bond = 0.3330 E_angle = 1.9537
|
|
E_dihed = 1.6797 E_impro = 0.0000 E_vdwl = 770.8063
|
|
E_coul = 14601.9025 E_long = -19460.1059 Press = 6.0304
|
|
Volume = 10691.4561
|
|
SHAKE stats (type/ave/delta) on step 52000
|
|
2 1.08982 3.82363e-06
|
|
4 0.944848 0
|
|
5 0.999838 1.13329e-05
|
|
6 109.47 0.00107426
|
|
---------------- Step 52000 ----- CPU = 139.8759 (sec) ----------------
|
|
TotEng = -3405.8461 KinEng = 661.0572 Temp = 305.1895
|
|
PotEng = -4066.9033 E_bond = 0.1311 E_angle = 2.1691
|
|
E_dihed = 1.1920 E_impro = 0.0000 E_vdwl = 876.6274
|
|
E_coul = 14507.6850 E_long = -19454.7079 Press = 1672.1512
|
|
Volume = 10969.8614
|
|
SHAKE stats (type/ave/delta) on step 53000
|
|
2 1.08992 3.06617e-07
|
|
4 0.944928 0
|
|
5 0.999925 5.61004e-06
|
|
6 109.47 0.000452829
|
|
---------------- Step 53000 ----- CPU = 142.7074 (sec) ----------------
|
|
TotEng = -3390.9950 KinEng = 655.9904 Temp = 302.8502
|
|
PotEng = -4046.9853 E_bond = 1.9612 E_angle = 2.4054
|
|
E_dihed = 0.3962 E_impro = 0.0000 E_vdwl = 765.8929
|
|
E_coul = 14641.8036 E_long = -19459.4446 Press = -103.0180
|
|
Volume = 10961.2734
|
|
SHAKE stats (type/ave/delta) on step 54000
|
|
2 1.0899 7.5935e-07
|
|
4 0.944914 2.44249e-15
|
|
5 0.999911 8.47221e-06
|
|
6 109.47 0.000562613
|
|
---------------- Step 54000 ----- CPU = 145.4623 (sec) ----------------
|
|
TotEng = -3432.3089 KinEng = 637.8781 Temp = 294.4884
|
|
PotEng = -4070.1870 E_bond = 0.3845 E_angle = 2.6992
|
|
E_dihed = 1.0127 E_impro = 0.0000 E_vdwl = 768.1502
|
|
E_coul = 14620.0334 E_long = -19462.4671 Press = -126.7462
|
|
Volume = 10847.6506
|
|
SHAKE stats (type/ave/delta) on step 55000
|
|
2 1.09009 9.18221e-07
|
|
4 0.945081 0
|
|
5 1.00009 6.38751e-06
|
|
6 109.47 0.00060746
|
|
---------------- Step 55000 ----- CPU = 148.2248 (sec) ----------------
|
|
TotEng = -3391.2283 KinEng = 647.2591 Temp = 298.8193
|
|
PotEng = -4038.4874 E_bond = 0.6519 E_angle = 2.4592
|
|
E_dihed = 0.6368 E_impro = 0.0000 E_vdwl = 771.0200
|
|
E_coul = 14642.4995 E_long = -19455.7549 Press = -97.3754
|
|
Volume = 10997.7122
|
|
SHAKE stats (type/ave/delta) on step 56000
|
|
2 1.0899 1.06346e-06
|
|
4 0.94491 1.11022e-15
|
|
5 0.999905 8.88047e-06
|
|
6 109.47 0.000867692
|
|
---------------- Step 56000 ----- CPU = 151.0550 (sec) ----------------
|
|
TotEng = -3350.5277 KinEng = 641.3803 Temp = 296.1052
|
|
PotEng = -3991.9080 E_bond = 0.6943 E_angle = 3.4655
|
|
E_dihed = 1.3776 E_impro = 0.0000 E_vdwl = 695.4608
|
|
E_coul = 14764.7437 E_long = -19457.6499 Press = -1075.3121
|
|
Volume = 10911.1866
|
|
SHAKE stats (type/ave/delta) on step 57000
|
|
2 1.09011 2.96633e-07
|
|
4 0.945099 0
|
|
5 1.0001 5.89082e-06
|
|
6 109.47 0.000502075
|
|
---------------- Step 57000 ----- CPU = 153.8729 (sec) ----------------
|
|
TotEng = -3412.6143 KinEng = 649.0586 Temp = 299.6501
|
|
PotEng = -4061.6730 E_bond = 1.0119 E_angle = 3.3596
|
|
E_dihed = 1.2256 E_impro = 0.0000 E_vdwl = 818.4621
|
|
E_coul = 14573.5635 E_long = -19459.2957 Press = 1320.7006
|
|
Volume = 10710.1229
|
|
SHAKE stats (type/ave/delta) on step 58000
|
|
2 1.09 8.99961e-07
|
|
4 0.945 0
|
|
5 1 7.93646e-06
|
|
6 109.47 0.00077287
|
|
---------------- Step 58000 ----- CPU = 156.5758 (sec) ----------------
|
|
TotEng = -3407.9070 KinEng = 646.2329 Temp = 298.3455
|
|
PotEng = -4054.1399 E_bond = 0.4798 E_angle = 2.0903
|
|
E_dihed = 1.1573 E_impro = 0.0000 E_vdwl = 820.7654
|
|
E_coul = 14576.9985 E_long = -19455.6312 Press = 444.7515
|
|
Volume = 11102.8814
|
|
SHAKE stats (type/ave/delta) on step 59000
|
|
2 1.08992 7.62551e-07
|
|
4 0.944928 0
|
|
5 0.999924 5.98249e-06
|
|
6 109.47 0.000445307
|
|
---------------- Step 59000 ----- CPU = 159.2558 (sec) ----------------
|
|
TotEng = -3360.8839 KinEng = 666.8346 Temp = 307.8567
|
|
PotEng = -4027.7185 E_bond = 0.2559 E_angle = 3.5862
|
|
E_dihed = 0.5527 E_impro = 0.0000 E_vdwl = 768.4241
|
|
E_coul = 14659.4381 E_long = -19459.9756 Press = 248.9997
|
|
Volume = 10859.5926
|
|
SHAKE stats (type/ave/delta) on step 60000
|
|
2 1.09007 1.49404e-06
|
|
4 0.945061 0
|
|
5 1.00007 7.89032e-06
|
|
6 109.47 0.000614331
|
|
---------------- Step 60000 ----- CPU = 161.9499 (sec) ----------------
|
|
TotEng = -3397.4792 KinEng = 636.6237 Temp = 293.9093
|
|
PotEng = -4034.1029 E_bond = 0.9713 E_angle = 2.5410
|
|
E_dihed = 0.9201 E_impro = 0.0000 E_vdwl = 750.4538
|
|
E_coul = 14668.7225 E_long = -19457.7116 Press = -482.6223
|
|
Volume = 10960.8867
|
|
SHAKE stats (type/ave/delta) on step 61000
|
|
2 1.09003 7.34045e-07
|
|
4 0.945023 0
|
|
5 1.00002 9.29722e-06
|
|
6 109.47 0.000808691
|
|
---------------- Step 61000 ----- CPU = 164.6756 (sec) ----------------
|
|
TotEng = -3444.3066 KinEng = 660.1305 Temp = 304.7616
|
|
PotEng = -4104.4371 E_bond = 0.5102 E_angle = 4.7757
|
|
E_dihed = 0.7222 E_impro = 0.0000 E_vdwl = 814.6256
|
|
E_coul = 14535.0836 E_long = -19460.1543 Press = 275.1103
|
|
Volume = 10856.0220
|
|
SHAKE stats (type/ave/delta) on step 62000
|
|
2 1.08997 3.50849e-07
|
|
4 0.94497 0
|
|
5 0.999969 3.94895e-06
|
|
6 109.47 0.000394698
|
|
---------------- Step 62000 ----- CPU = 167.3177 (sec) ----------------
|
|
TotEng = -3437.5324 KinEng = 659.2253 Temp = 304.3437
|
|
PotEng = -4096.7577 E_bond = 0.1073 E_angle = 2.6928
|
|
E_dihed = 0.1589 E_impro = 0.0000 E_vdwl = 771.0818
|
|
E_coul = 14587.9480 E_long = -19458.7464 Press = -504.2616
|
|
Volume = 10980.0594
|
|
SHAKE stats (type/ave/delta) on step 63000
|
|
2 1.09014 8.77807e-07
|
|
4 0.945117 0
|
|
5 1.00012 4.53017e-06
|
|
6 109.47 0.000453072
|
|
---------------- Step 63000 ----- CPU = 170.1821 (sec) ----------------
|
|
TotEng = -3379.8386 KinEng = 663.3049 Temp = 306.2271
|
|
PotEng = -4043.1435 E_bond = 0.4330 E_angle = 3.4575
|
|
E_dihed = 0.4394 E_impro = 0.0000 E_vdwl = 764.4932
|
|
E_coul = 14646.0429 E_long = -19458.0094 Press = 39.6192
|
|
Volume = 10966.6727
|
|
SHAKE stats (type/ave/delta) on step 64000
|
|
2 1.09 1.02016e-06
|
|
4 0.945001 0
|
|
5 1 7.40375e-06
|
|
6 109.47 0.000605011
|
|
---------------- Step 64000 ----- CPU = 172.8170 (sec) ----------------
|
|
TotEng = -3468.7329 KinEng = 626.8375 Temp = 289.3913
|
|
PotEng = -4095.5704 E_bond = 0.6248 E_angle = 3.1303
|
|
E_dihed = 0.5752 E_impro = 0.0000 E_vdwl = 792.8131
|
|
E_coul = 14567.9861 E_long = -19460.7000 Press = -130.7402
|
|
Volume = 11016.2562
|
|
SHAKE stats (type/ave/delta) on step 65000
|
|
2 1.08995 4.82807e-07
|
|
4 0.94496 0
|
|
5 0.999958 4.49315e-06
|
|
6 109.47 0.000372128
|
|
---------------- Step 65000 ----- CPU = 175.4389 (sec) ----------------
|
|
TotEng = -3351.0960 KinEng = 645.4367 Temp = 297.9780
|
|
PotEng = -3996.5327 E_bond = 0.7917 E_angle = 3.2885
|
|
E_dihed = 0.1440 E_impro = 0.0000 E_vdwl = 754.7785
|
|
E_coul = 14703.2534 E_long = -19458.7889 Press = -481.2550
|
|
Volume = 11309.6533
|
|
SHAKE stats (type/ave/delta) on step 66000
|
|
2 1.08995 2.82592e-07
|
|
4 0.94496 0
|
|
5 0.999958 4.03856e-06
|
|
6 109.47 0.000384605
|
|
---------------- Step 66000 ----- CPU = 178.0649 (sec) ----------------
|
|
TotEng = -3411.8153 KinEng = 635.0405 Temp = 293.1783
|
|
PotEng = -4046.8558 E_bond = 0.6266 E_angle = 2.2871
|
|
E_dihed = 1.0378 E_impro = 0.0000 E_vdwl = 733.2316
|
|
E_coul = 14676.3512 E_long = -19460.3902 Press = -753.8360
|
|
Volume = 10944.8827
|
|
SHAKE stats (type/ave/delta) on step 67000
|
|
2 1.09 1.41721e-06
|
|
4 0.945004 0
|
|
5 1.00001 9.4284e-06
|
|
6 109.47 0.000966218
|
|
---------------- Step 67000 ----- CPU = 180.7168 (sec) ----------------
|
|
TotEng = -3393.9355 KinEng = 631.7179 Temp = 291.6444
|
|
PotEng = -4025.6534 E_bond = 0.5230 E_angle = 4.2285
|
|
E_dihed = 0.0916 E_impro = 0.0000 E_vdwl = 734.5885
|
|
E_coul = 14690.5741 E_long = -19455.6591 Press = -710.2930
|
|
Volume = 11108.1851
|
|
SHAKE stats (type/ave/delta) on step 68000
|
|
2 1.08999 2.23116e-07
|
|
4 0.944994 0
|
|
5 0.999994 4.31343e-06
|
|
6 109.47 0.000380755
|
|
---------------- Step 68000 ----- CPU = 183.3590 (sec) ----------------
|
|
TotEng = -3433.4486 KinEng = 648.4864 Temp = 299.3859
|
|
PotEng = -4081.9349 E_bond = 0.4837 E_angle = 5.0039
|
|
E_dihed = 1.4502 E_impro = 0.0000 E_vdwl = 818.4898
|
|
E_coul = 14551.0334 E_long = -19458.3958 Press = 786.2582
|
|
Volume = 10830.4148
|
|
SHAKE stats (type/ave/delta) on step 69000
|
|
2 1.0901 3.32442e-07
|
|
4 0.945088 0
|
|
5 1.00009 5.06329e-06
|
|
6 109.47 0.000424088
|
|
---------------- Step 69000 ----- CPU = 186.0169 (sec) ----------------
|
|
TotEng = -3342.4247 KinEng = 683.9938 Temp = 315.7785
|
|
PotEng = -4026.4185 E_bond = 0.2021 E_angle = 2.4549
|
|
E_dihed = 0.3790 E_impro = 0.0000 E_vdwl = 741.3106
|
|
E_coul = 14690.8929 E_long = -19461.6579 Press = -577.7237
|
|
Volume = 11100.3001
|
|
SHAKE stats (type/ave/delta) on step 70000
|
|
2 1.08997 1.02612e-06
|
|
4 0.944972 0
|
|
5 0.999971 1.27622e-05
|
|
6 109.47 0.000636854
|
|
---------------- Step 70000 ----- CPU = 188.6958 (sec) ----------------
|
|
TotEng = -3427.2452 KinEng = 630.9745 Temp = 291.3012
|
|
PotEng = -4058.2198 E_bond = 0.2236 E_angle = 2.6014
|
|
E_dihed = 2.4355 E_impro = 0.0000 E_vdwl = 755.7102
|
|
E_coul = 14640.0891 E_long = -19459.2795 Press = -399.5381
|
|
Volume = 10969.6348
|
|
SHAKE stats (type/ave/delta) on step 71000
|
|
2 1.09003 5.98818e-06
|
|
4 0.94503 0
|
|
5 1.00003 1.28871e-05
|
|
6 109.47 0.0011747
|
|
---------------- Step 71000 ----- CPU = 191.3351 (sec) ----------------
|
|
TotEng = -3330.0140 KinEng = 674.1532 Temp = 311.2354
|
|
PotEng = -4004.1671 E_bond = 1.2779 E_angle = 4.3010
|
|
E_dihed = 0.4260 E_impro = 0.0000 E_vdwl = 806.0558
|
|
E_coul = 14643.4697 E_long = -19459.6974 Press = 972.0568
|
|
Volume = 10890.4047
|
|
SHAKE stats (type/ave/delta) on step 72000
|
|
2 1.0899 1.25745e-06
|
|
4 0.944918 0
|
|
5 0.999912 1.18243e-05
|
|
6 109.47 0.000854952
|
|
---------------- Step 72000 ----- CPU = 194.0049 (sec) ----------------
|
|
TotEng = -3334.4208 KinEng = 671.4631 Temp = 309.9935
|
|
PotEng = -4005.8839 E_bond = 1.0561 E_angle = 2.1611
|
|
E_dihed = 0.7649 E_impro = 0.0000 E_vdwl = 768.7029
|
|
E_coul = 14680.4182 E_long = -19458.9871 Press = 210.0814
|
|
Volume = 11020.5229
|
|
SHAKE stats (type/ave/delta) on step 73000
|
|
2 1.09 1.15413e-06
|
|
4 0.944998 0
|
|
5 0.999998 6.78534e-06
|
|
6 109.47 0.000625042
|
|
---------------- Step 73000 ----- CPU = 196.7493 (sec) ----------------
|
|
TotEng = -3306.2477 KinEng = 661.0633 Temp = 305.1923
|
|
PotEng = -3967.3110 E_bond = 0.6998 E_angle = 2.9930
|
|
E_dihed = 0.1954 E_impro = 0.0000 E_vdwl = 788.3523
|
|
E_coul = 14698.2799 E_long = -19457.8314 Press = 680.6216
|
|
Volume = 11101.0239
|
|
SHAKE stats (type/ave/delta) on step 74000
|
|
2 1.09002 3.5375e-08
|
|
4 0.945015 0
|
|
5 1.00002 3.8774e-06
|
|
6 109.47 0.000374386
|
|
---------------- Step 74000 ----- CPU = 199.4110 (sec) ----------------
|
|
TotEng = -3351.8701 KinEng = 641.5273 Temp = 296.1731
|
|
PotEng = -3993.3974 E_bond = 1.2601 E_angle = 3.1981
|
|
E_dihed = 1.7429 E_impro = 0.0000 E_vdwl = 788.0484
|
|
E_coul = 14670.8639 E_long = -19458.5107 Press = 606.6842
|
|
Volume = 11002.2059
|
|
SHAKE stats (type/ave/delta) on step 75000
|
|
2 1.08986 1.56406e-07
|
|
4 0.944883 0
|
|
5 0.999877 4.14398e-06
|
|
6 109.47 0.000422007
|
|
---------------- Step 75000 ----- CPU = 202.0696 (sec) ----------------
|
|
TotEng = -3383.4974 KinEng = 651.2223 Temp = 300.6490
|
|
PotEng = -4034.7197 E_bond = 0.3986 E_angle = 3.5474
|
|
E_dihed = 0.3780 E_impro = 0.0000 E_vdwl = 819.7544
|
|
E_coul = 14600.6155 E_long = -19459.4136 Press = 893.8374
|
|
Volume = 11010.5254
|
|
SHAKE stats (type/ave/delta) on step 76000
|
|
2 1.08989 2.2109e-07
|
|
4 0.944907 0
|
|
5 0.999902 4.29654e-06
|
|
6 109.47 0.000369592
|
|
---------------- Step 76000 ----- CPU = 204.8585 (sec) ----------------
|
|
TotEng = -3372.2179 KinEng = 659.7366 Temp = 304.5798
|
|
PotEng = -4031.9545 E_bond = 0.2062 E_angle = 2.9332
|
|
E_dihed = 1.6814 E_impro = 0.0000 E_vdwl = 820.2720
|
|
E_coul = 14601.9910 E_long = -19459.0383 Press = 1191.3049
|
|
Volume = 10854.5495
|
|
SHAKE stats (type/ave/delta) on step 77000
|
|
2 1.09 8.68376e-07
|
|
4 0.944998 0
|
|
5 0.999998 5.12669e-06
|
|
6 109.47 0.000387082
|
|
---------------- Step 77000 ----- CPU = 207.5451 (sec) ----------------
|
|
TotEng = -3390.1550 KinEng = 658.7502 Temp = 304.1244
|
|
PotEng = -4048.9053 E_bond = 0.2839 E_angle = 2.9879
|
|
E_dihed = 0.0872 E_impro = 0.0000 E_vdwl = 804.7621
|
|
E_coul = 14605.0167 E_long = -19462.0430 Press = 485.1156
|
|
Volume = 11038.3380
|
|
SHAKE stats (type/ave/delta) on step 78000
|
|
2 1.09005 5.76131e-07
|
|
4 0.945044 0
|
|
5 1.00005 5.22773e-06
|
|
6 109.47 0.000582824
|
|
---------------- Step 78000 ----- CPU = 210.1990 (sec) ----------------
|
|
TotEng = -3400.3956 KinEng = 650.8763 Temp = 300.4892
|
|
PotEng = -4051.2719 E_bond = 2.1443 E_angle = 6.1000
|
|
E_dihed = 0.6808 E_impro = 0.0000 E_vdwl = 747.3531
|
|
E_coul = 14652.1032 E_long = -19459.6534 Press = -432.6491
|
|
Volume = 10915.0422
|
|
SHAKE stats (type/ave/delta) on step 79000
|
|
2 1.09012 2.76873e-06
|
|
4 0.945101 0
|
|
5 1.00011 1.44355e-05
|
|
6 109.47 0.00140685
|
|
---------------- Step 79000 ----- CPU = 212.8608 (sec) ----------------
|
|
TotEng = -3385.3193 KinEng = 648.8217 Temp = 299.5407
|
|
PotEng = -4034.1409 E_bond = 0.8001 E_angle = 3.2470
|
|
E_dihed = 1.2009 E_impro = 0.0000 E_vdwl = 795.0486
|
|
E_coul = 14622.6704 E_long = -19457.1080 Press = 672.2626
|
|
Volume = 10894.1284
|
|
SHAKE stats (type/ave/delta) on step 80000
|
|
2 1.08996 9.47757e-07
|
|
4 0.944966 0
|
|
5 0.999964 5.81651e-06
|
|
6 109.47 0.000417011
|
|
---------------- Step 80000 ----- CPU = 215.5819 (sec) ----------------
|
|
TotEng = -3352.5966 KinEng = 660.0670 Temp = 304.7323
|
|
PotEng = -4012.6636 E_bond = 0.1156 E_angle = 1.8494
|
|
E_dihed = 0.7007 E_impro = 0.0000 E_vdwl = 724.7923
|
|
E_coul = 14719.7266 E_long = -19459.8482 Press = -820.5153
|
|
Volume = 10988.1483
|
|
SHAKE stats (type/ave/delta) on step 81000
|
|
2 1.08998 2.51352e-06
|
|
4 0.944982 0
|
|
5 0.999983 6.7146e-06
|
|
6 109.47 0.00054238
|
|
---------------- Step 81000 ----- CPU = 218.3090 (sec) ----------------
|
|
TotEng = -3382.1626 KinEng = 633.1172 Temp = 292.2904
|
|
PotEng = -4015.2798 E_bond = 0.1496 E_angle = 2.0971
|
|
E_dihed = 0.2748 E_impro = 0.0000 E_vdwl = 801.3182
|
|
E_coul = 14640.1855 E_long = -19459.3051 Press = 631.0751
|
|
Volume = 11044.2476
|
|
SHAKE stats (type/ave/delta) on step 82000
|
|
2 1.09005 1.75833e-07
|
|
4 0.945041 0
|
|
5 1.00004 4.20412e-06
|
|
6 109.47 0.000360406
|
|
---------------- Step 82000 ----- CPU = 220.9510 (sec) ----------------
|
|
TotEng = -3354.6354 KinEng = 671.5599 Temp = 310.0382
|
|
PotEng = -4026.1953 E_bond = 0.4854 E_angle = 5.4299
|
|
E_dihed = 0.5604 E_impro = 0.0000 E_vdwl = 758.1366
|
|
E_coul = 14667.7921 E_long = -19458.5998 Press = -350.2884
|
|
Volume = 11247.1248
|
|
SHAKE stats (type/ave/delta) on step 83000
|
|
2 1.09018 8.35149e-07
|
|
4 0.945159 2.33147e-15
|
|
5 1.00017 4.12197e-06
|
|
6 109.47 0.000428901
|
|
---------------- Step 83000 ----- CPU = 223.5227 (sec) ----------------
|
|
TotEng = -3409.2696 KinEng = 641.4836 Temp = 296.1529
|
|
PotEng = -4050.7532 E_bond = 0.4115 E_angle = 3.0654
|
|
E_dihed = 0.3626 E_impro = 0.0000 E_vdwl = 754.7370
|
|
E_coul = 14650.7852 E_long = -19460.1149 Press = -931.3614
|
|
Volume = 11186.7812
|
|
SHAKE stats (type/ave/delta) on step 84000
|
|
2 1.08992 1.78273e-06
|
|
4 0.944932 0
|
|
5 0.999928 5.88712e-06
|
|
6 109.47 0.000589398
|
|
---------------- Step 84000 ----- CPU = 226.1677 (sec) ----------------
|
|
TotEng = -3400.6432 KinEng = 643.6042 Temp = 297.1320
|
|
PotEng = -4044.2474 E_bond = 0.1173 E_angle = 5.1334
|
|
E_dihed = 1.2061 E_impro = 0.0000 E_vdwl = 748.8783
|
|
E_coul = 14661.9528 E_long = -19461.5354 Press = -397.0811
|
|
Volume = 10797.2751
|
|
SHAKE stats (type/ave/delta) on step 85000
|
|
2 1.09011 2.07758e-06
|
|
4 0.945097 0
|
|
5 1.0001 6.99979e-06
|
|
6 109.47 0.000528163
|
|
---------------- Step 85000 ----- CPU = 228.8691 (sec) ----------------
|
|
TotEng = -3397.3435 KinEng = 627.4385 Temp = 289.6688
|
|
PotEng = -4024.7820 E_bond = 1.0007 E_angle = 2.5632
|
|
E_dihed = 0.8095 E_impro = 0.0000 E_vdwl = 752.1320
|
|
E_coul = 14676.7232 E_long = -19458.0105 Press = -308.1860
|
|
Volume = 10874.5205
|
|
SHAKE stats (type/ave/delta) on step 86000
|
|
2 1.08999 6.86466e-07
|
|
4 0.944992 0
|
|
5 0.999992 4.89594e-06
|
|
6 109.47 0.000637897
|
|
---------------- Step 86000 ----- CPU = 231.5039 (sec) ----------------
|
|
TotEng = -3340.9111 KinEng = 643.0067 Temp = 296.8561
|
|
PotEng = -3983.9178 E_bond = 0.3843 E_angle = 5.0017
|
|
E_dihed = 0.5706 E_impro = 0.0000 E_vdwl = 771.5701
|
|
E_coul = 14695.6945 E_long = -19457.1390 Press = 488.5656
|
|
Volume = 10849.3867
|
|
SHAKE stats (type/ave/delta) on step 87000
|
|
2 1.08992 1.84716e-06
|
|
4 0.944933 0
|
|
5 0.999931 7.00366e-06
|
|
6 109.47 0.000623848
|
|
---------------- Step 87000 ----- CPU = 234.1951 (sec) ----------------
|
|
TotEng = -3388.3122 KinEng = 646.6694 Temp = 298.5471
|
|
PotEng = -4034.9817 E_bond = 0.7043 E_angle = 2.9359
|
|
E_dihed = 0.2915 E_impro = 0.0000 E_vdwl = 796.3090
|
|
E_coul = 14622.3208 E_long = -19457.5432 Press = 624.8967
|
|
Volume = 10979.1965
|
|
SHAKE stats (type/ave/delta) on step 88000
|
|
2 1.08997 8.901e-08
|
|
4 0.944974 0
|
|
5 0.999973 3.76645e-06
|
|
6 109.47 0.000370753
|
|
---------------- Step 88000 ----- CPU = 236.8751 (sec) ----------------
|
|
TotEng = -3357.4349 KinEng = 635.9321 Temp = 293.5900
|
|
PotEng = -3993.3670 E_bond = 1.4956 E_angle = 3.1459
|
|
E_dihed = 1.9238 E_impro = 0.0000 E_vdwl = 761.2929
|
|
E_coul = 14698.1584 E_long = -19459.3837 Press = -208.6697
|
|
Volume = 10992.0765
|
|
SHAKE stats (type/ave/delta) on step 89000
|
|
2 1.09003 4.33444e-06
|
|
4 0.945022 0
|
|
5 1.00002 9.02222e-06
|
|
6 109.47 0.00093863
|
|
---------------- Step 89000 ----- CPU = 239.5176 (sec) ----------------
|
|
TotEng = -3363.5437 KinEng = 651.9460 Temp = 300.9831
|
|
PotEng = -4015.4896 E_bond = 0.4192 E_angle = 2.2791
|
|
E_dihed = 0.2850 E_impro = 0.0000 E_vdwl = 736.5022
|
|
E_coul = 14702.1455 E_long = -19457.1206 Press = -352.4994
|
|
Volume = 10922.0425
|
|
SHAKE stats (type/ave/delta) on step 90000
|
|
2 1.08993 1.82984e-06
|
|
4 0.944937 0
|
|
5 0.999934 1.14582e-05
|
|
6 109.47 0.00114014
|
|
---------------- Step 90000 ----- CPU = 242.2460 (sec) ----------------
|
|
TotEng = -3407.3286 KinEng = 639.0187 Temp = 295.0150
|
|
PotEng = -4046.3473 E_bond = 0.1394 E_angle = 3.5215
|
|
E_dihed = 0.4281 E_impro = 0.0000 E_vdwl = 836.0406
|
|
E_coul = 14572.6727 E_long = -19459.1496 Press = 1995.9053
|
|
Volume = 10565.9989
|
|
SHAKE stats (type/ave/delta) on step 91000
|
|
2 1.09006 3.99475e-07
|
|
4 0.945054 0
|
|
5 1.00006 4.4237e-06
|
|
6 109.47 0.000418158
|
|
---------------- Step 91000 ----- CPU = 244.9495 (sec) ----------------
|
|
TotEng = -3416.7834 KinEng = 642.9396 Temp = 296.8251
|
|
PotEng = -4059.7229 E_bond = 1.6590 E_angle = 3.9954
|
|
E_dihed = 0.2413 E_impro = 0.0000 E_vdwl = 805.0444
|
|
E_coul = 14590.5546 E_long = -19461.2176 Press = 410.8849
|
|
Volume = 10878.4369
|
|
SHAKE stats (type/ave/delta) on step 92000
|
|
2 1.08999 1.43964e-06
|
|
4 0.944993 0
|
|
5 0.999993 7.70602e-06
|
|
6 109.47 0.000590585
|
|
---------------- Step 92000 ----- CPU = 247.7159 (sec) ----------------
|
|
TotEng = -3372.8090 KinEng = 646.8434 Temp = 298.6274
|
|
PotEng = -4019.6524 E_bond = 1.1124 E_angle = 2.5724
|
|
E_dihed = 1.4890 E_impro = 0.0000 E_vdwl = 808.6531
|
|
E_coul = 14628.0120 E_long = -19461.4913 Press = 903.3814
|
|
Volume = 11113.1600
|
|
SHAKE stats (type/ave/delta) on step 93000
|
|
2 1.08997 7.05683e-07
|
|
4 0.944974 0
|
|
5 0.999974 6.889e-06
|
|
6 109.47 0.000529787
|
|
---------------- Step 93000 ----- CPU = 250.5396 (sec) ----------------
|
|
TotEng = -3382.1931 KinEng = 641.9298 Temp = 296.3589
|
|
PotEng = -4024.1229 E_bond = 0.5621 E_angle = 4.1437
|
|
E_dihed = 0.5000 E_impro = 0.0000 E_vdwl = 811.9742
|
|
E_coul = 14614.1168 E_long = -19455.4196 Press = 660.8569
|
|
Volume = 10940.6454
|
|
SHAKE stats (type/ave/delta) on step 94000
|
|
2 1.08993 1.58565e-06
|
|
4 0.944946 0
|
|
5 0.999936 1.68846e-05
|
|
6 109.47 0.00117823
|
|
---------------- Step 94000 ----- CPU = 253.2515 (sec) ----------------
|
|
TotEng = -3350.3774 KinEng = 684.5751 Temp = 316.0469
|
|
PotEng = -4034.9525 E_bond = 1.5105 E_angle = 3.1544
|
|
E_dihed = 0.7669 E_impro = 0.0000 E_vdwl = 813.7610
|
|
E_coul = 14605.6210 E_long = -19459.7664 Press = 553.8008
|
|
Volume = 11098.2558
|
|
SHAKE stats (type/ave/delta) on step 95000
|
|
2 1.08993 1.023e-06
|
|
4 0.944943 0
|
|
5 0.999941 1.125e-05
|
|
6 109.47 0.00130157
|
|
---------------- Step 95000 ----- CPU = 255.9437 (sec) ----------------
|
|
TotEng = -3390.8736 KinEng = 636.9807 Temp = 294.0741
|
|
PotEng = -4027.8542 E_bond = 0.1348 E_angle = 3.8582
|
|
E_dihed = 0.9355 E_impro = 0.0000 E_vdwl = 770.3385
|
|
E_coul = 14656.7614 E_long = -19459.8827 Press = -192.4756
|
|
Volume = 11148.6567
|
|
SHAKE stats (type/ave/delta) on step 96000
|
|
2 1.09006 2.69336e-06
|
|
4 0.945048 0
|
|
5 1.00005 1.16803e-05
|
|
6 109.47 0.00107048
|
|
---------------- Step 96000 ----- CPU = 258.6277 (sec) ----------------
|
|
TotEng = -3430.5265 KinEng = 635.4599 Temp = 293.3720
|
|
PotEng = -4065.9864 E_bond = 0.6636 E_angle = 3.7259
|
|
E_dihed = 0.5726 E_impro = 0.0000 E_vdwl = 825.5118
|
|
E_coul = 14560.8744 E_long = -19457.3346 Press = 803.3679
|
|
Volume = 10937.1651
|
|
SHAKE stats (type/ave/delta) on step 97000
|
|
2 1.08994 1.40207e-06
|
|
4 0.944945 0
|
|
5 0.999943 6.60081e-06
|
|
6 109.47 0.00053716
|
|
---------------- Step 97000 ----- CPU = 261.2790 (sec) ----------------
|
|
TotEng = -3322.9378 KinEng = 670.1688 Temp = 309.3960
|
|
PotEng = -3993.1066 E_bond = 0.6228 E_angle = 4.2132
|
|
E_dihed = 0.1356 E_impro = 0.0000 E_vdwl = 683.1191
|
|
E_coul = 14776.2274 E_long = -19457.4247 Press = -1556.0648
|
|
Volume = 11193.1724
|
|
SHAKE stats (type/ave/delta) on step 98000
|
|
2 1.09 2.80558e-07
|
|
4 0.945001 0
|
|
5 1 3.53286e-06
|
|
6 109.47 0.000386602
|
|
---------------- Step 98000 ----- CPU = 263.9737 (sec) ----------------
|
|
TotEng = -3393.2096 KinEng = 680.1584 Temp = 314.0079
|
|
PotEng = -4073.3680 E_bond = 0.9035 E_angle = 3.1388
|
|
E_dihed = 0.0990 E_impro = 0.0000 E_vdwl = 779.2871
|
|
E_coul = 14603.1994 E_long = -19459.9958 Press = 43.9244
|
|
Volume = 10896.3924
|
|
SHAKE stats (type/ave/delta) on step 99000
|
|
2 1.09008 2.24304e-07
|
|
4 0.94507 0
|
|
5 1.00007 4.24092e-06
|
|
6 109.47 0.000395783
|
|
---------------- Step 99000 ----- CPU = 266.6480 (sec) ----------------
|
|
TotEng = -3388.2609 KinEng = 641.6700 Temp = 296.2390
|
|
PotEng = -4029.9309 E_bond = 0.2664 E_angle = 4.3336
|
|
E_dihed = 0.4604 E_impro = 0.0000 E_vdwl = 722.3805
|
|
E_coul = 14701.1088 E_long = -19458.4807 Press = -883.6865
|
|
Volume = 10805.5423
|
|
SHAKE stats (type/ave/delta) on step 100000
|
|
2 1.09001 2.48577e-07
|
|
4 0.945011 0
|
|
5 1.00001 5.65146e-06
|
|
6 109.47 0.000473199
|
|
---------------- Step 100000 ----- CPU = 269.4257 (sec) ----------------
|
|
TotEng = -3342.0874 KinEng = 676.1439 Temp = 312.1545
|
|
PotEng = -4018.2313 E_bond = 0.6968 E_angle = 2.6706
|
|
E_dihed = 0.2007 E_impro = 0.0000 E_vdwl = 779.1729
|
|
E_coul = 14657.3566 E_long = -19458.3289 Press = 430.1553
|
|
Volume = 11120.6785
|
|
SHAKE stats (type/ave/delta) on step 101000
|
|
2 1.08994 3.49214e-07
|
|
4 0.94495 0
|
|
5 0.999948 5.45799e-06
|
|
6 109.47 0.000523778
|
|
---------------- Step 101000 ----- CPU = 272.1794 (sec) ----------------
|
|
TotEng = -3382.8502 KinEng = 641.1255 Temp = 295.9876
|
|
PotEng = -4023.9757 E_bond = 1.1115 E_angle = 2.7848
|
|
E_dihed = 0.2348 E_impro = 0.0000 E_vdwl = 768.3984
|
|
E_coul = 14663.1470 E_long = -19459.6522 Press = -228.1806
|
|
Volume = 11039.4582
|
|
SHAKE stats (type/ave/delta) on step 102000
|
|
2 1.09003 2.72015e-07
|
|
4 0.945023 0
|
|
5 1.00003 4.52392e-06
|
|
6 109.47 0.000491247
|
|
---------------- Step 102000 ----- CPU = 274.9010 (sec) ----------------
|
|
TotEng = -3375.7390 KinEng = 650.6504 Temp = 300.3850
|
|
PotEng = -4026.3894 E_bond = 0.0732 E_angle = 1.7219
|
|
E_dihed = 0.3176 E_impro = 0.0000 E_vdwl = 766.6819
|
|
E_coul = 14662.6416 E_long = -19457.8256 Press = 43.1220
|
|
Volume = 10860.2715
|
|
SHAKE stats (type/ave/delta) on step 103000
|
|
2 1.08998 1.38013e-07
|
|
4 0.944986 0
|
|
5 0.999986 3.98444e-06
|
|
6 109.47 0.000372788
|
|
---------------- Step 103000 ----- CPU = 277.5930 (sec) ----------------
|
|
TotEng = -3396.6864 KinEng = 649.4761 Temp = 299.8428
|
|
PotEng = -4046.1625 E_bond = 1.2908 E_angle = 2.3961
|
|
E_dihed = 1.4649 E_impro = 0.0000 E_vdwl = 731.0842
|
|
E_coul = 14676.8204 E_long = -19459.2189 Press = -978.2131
|
|
Volume = 11021.8325
|
|
SHAKE stats (type/ave/delta) on step 104000
|
|
2 1.08987 3.16048e-07
|
|
4 0.94489 0
|
|
5 0.999884 4.97495e-06
|
|
6 109.47 0.00058088
|
|
---------------- Step 104000 ----- CPU = 280.3173 (sec) ----------------
|
|
TotEng = -3387.7639 KinEng = 612.4330 Temp = 282.7412
|
|
PotEng = -4000.1969 E_bond = 0.2417 E_angle = 2.9555
|
|
E_dihed = 0.1615 E_impro = 0.0000 E_vdwl = 757.1758
|
|
E_coul = 14700.8846 E_long = -19461.6160 Press = -51.0610
|
|
Volume = 10939.0980
|
|
SHAKE stats (type/ave/delta) on step 105000
|
|
2 1.09 7.15002e-07
|
|
4 0.945003 0
|
|
5 1 6.80783e-06
|
|
6 109.47 0.000481881
|
|
---------------- Step 105000 ----- CPU = 282.9612 (sec) ----------------
|
|
TotEng = -3377.2738 KinEng = 669.2582 Temp = 308.9756
|
|
PotEng = -4046.5320 E_bond = 0.1482 E_angle = 1.7731
|
|
E_dihed = 0.6869 E_impro = 0.0000 E_vdwl = 830.4312
|
|
E_coul = 14581.2061 E_long = -19460.7774 Press = 1285.2270
|
|
Volume = 10888.8149
|
|
SHAKE stats (type/ave/delta) on step 106000
|
|
2 1.09017 2.4705e-07
|
|
4 0.94515 0
|
|
5 1.00016 4.13142e-06
|
|
6 109.47 0.00040804
|
|
---------------- Step 106000 ----- CPU = 285.6458 (sec) ----------------
|
|
TotEng = -3387.5668 KinEng = 648.1004 Temp = 299.2077
|
|
PotEng = -4035.6672 E_bond = 0.1638 E_angle = 3.9035
|
|
E_dihed = 1.1432 E_impro = 0.0000 E_vdwl = 773.3105
|
|
E_coul = 14644.5060 E_long = -19458.6942 Press = -205.8787
|
|
Volume = 11050.0450
|
|
SHAKE stats (type/ave/delta) on step 107000
|
|
2 1.08989 1.74804e-06
|
|
4 0.944907 0
|
|
5 0.999903 9.45577e-06
|
|
6 109.47 0.000834531
|
|
---------------- Step 107000 ----- CPU = 288.2728 (sec) ----------------
|
|
TotEng = -3404.3535 KinEng = 662.6435 Temp = 305.9218
|
|
PotEng = -4066.9970 E_bond = 0.9478 E_angle = 3.5716
|
|
E_dihed = 0.1998 E_impro = 0.0000 E_vdwl = 768.2123
|
|
E_coul = 14621.7035 E_long = -19461.6320 Press = -280.0879
|
|
Volume = 10950.8794
|
|
SHAKE stats (type/ave/delta) on step 108000
|
|
2 1.09006 3.40379e-06
|
|
4 0.945053 0
|
|
5 1.00006 7.58364e-06
|
|
6 109.47 0.000742164
|
|
---------------- Step 108000 ----- CPU = 290.9834 (sec) ----------------
|
|
TotEng = -3337.8546 KinEng = 677.5247 Temp = 312.7919
|
|
PotEng = -4015.3793 E_bond = 0.1383 E_angle = 2.6934
|
|
E_dihed = 1.0789 E_impro = 0.0000 E_vdwl = 760.3282
|
|
E_coul = 14679.4006 E_long = -19459.0186 Press = -63.3167
|
|
Volume = 10991.8609
|
|
SHAKE stats (type/ave/delta) on step 109000
|
|
2 1.09 2.94842e-06
|
|
4 0.945001 0
|
|
5 1 9.2168e-06
|
|
6 109.47 0.000949124
|
|
---------------- Step 109000 ----- CPU = 293.6804 (sec) ----------------
|
|
TotEng = -3370.2726 KinEng = 649.2431 Temp = 299.7353
|
|
PotEng = -4019.5157 E_bond = 0.5870 E_angle = 1.9128
|
|
E_dihed = 0.5243 E_impro = 0.0000 E_vdwl = 752.3536
|
|
E_coul = 14683.6377 E_long = -19458.5311 Press = -338.4672
|
|
Volume = 11050.2544
|
|
SHAKE stats (type/ave/delta) on step 110000
|
|
2 1.09008 2.684e-07
|
|
4 0.945067 0
|
|
5 1.00007 3.65668e-06
|
|
6 109.47 0.000416271
|
|
---------------- Step 110000 ----- CPU = 296.5334 (sec) ----------------
|
|
TotEng = -3350.2380 KinEng = 664.3774 Temp = 306.7223
|
|
PotEng = -4014.6154 E_bond = 0.3705 E_angle = 5.5868
|
|
E_dihed = 0.6617 E_impro = 0.0000 E_vdwl = 721.3803
|
|
E_coul = 14716.2454 E_long = -19458.8601 Press = -768.1043
|
|
Volume = 10929.0967
|
|
SHAKE stats (type/ave/delta) on step 111000
|
|
2 1.09001 2.953e-07
|
|
4 0.945004 0
|
|
5 1.00001 5.57191e-06
|
|
6 109.47 0.000466352
|
|
---------------- Step 111000 ----- CPU = 299.2767 (sec) ----------------
|
|
TotEng = -3373.3008 KinEng = 672.7260 Temp = 310.5766
|
|
PotEng = -4046.0268 E_bond = 0.5872 E_angle = 4.9092
|
|
E_dihed = 1.6408 E_impro = 0.0000 E_vdwl = 777.3672
|
|
E_coul = 14628.6728 E_long = -19459.2039 Press = 214.7583
|
|
Volume = 10808.4913
|
|
SHAKE stats (type/ave/delta) on step 112000
|
|
2 1.08998 5.14079e-08
|
|
4 0.94498 0
|
|
5 0.99998 3.97845e-06
|
|
6 109.47 0.000391286
|
|
---------------- Step 112000 ----- CPU = 302.0245 (sec) ----------------
|
|
TotEng = -3353.1443 KinEng = 647.9948 Temp = 299.1589
|
|
PotEng = -4001.1391 E_bond = 0.1412 E_angle = 2.8650
|
|
E_dihed = 0.6991 E_impro = 0.0000 E_vdwl = 779.3885
|
|
E_coul = 14673.3104 E_long = -19457.5432 Press = 771.8792
|
|
Volume = 10789.4714
|
|
SHAKE stats (type/ave/delta) on step 113000
|
|
2 1.08988 4.66202e-07
|
|
4 0.944897 0
|
|
5 0.999892 4.80611e-06
|
|
6 109.47 0.000419357
|
|
---------------- Step 113000 ----- CPU = 304.7485 (sec) ----------------
|
|
TotEng = -3379.6066 KinEng = 647.1493 Temp = 298.7686
|
|
PotEng = -4026.7559 E_bond = 0.8789 E_angle = 4.4299
|
|
E_dihed = 0.1943 E_impro = 0.0000 E_vdwl = 775.9757
|
|
E_coul = 14648.5686 E_long = -19456.8033 Press = 93.8339
|
|
Volume = 10967.1002
|
|
SHAKE stats (type/ave/delta) on step 114000
|
|
2 1.09015 2.73637e-06
|
|
4 0.945128 0
|
|
5 1.00014 8.48339e-06
|
|
6 109.47 0.000584898
|
|
---------------- Step 114000 ----- CPU = 307.4853 (sec) ----------------
|
|
TotEng = -3372.1883 KinEng = 653.6836 Temp = 301.7853
|
|
PotEng = -4025.8719 E_bond = 0.2756 E_angle = 3.5196
|
|
E_dihed = 0.7090 E_impro = 0.0000 E_vdwl = 761.5368
|
|
E_coul = 14666.5697 E_long = -19458.4827 Press = -66.7238
|
|
Volume = 10990.6729
|
|
SHAKE stats (type/ave/delta) on step 115000
|
|
2 1.09 4.30807e-07
|
|
4 0.945002 7.77156e-16
|
|
5 1 3.73414e-06
|
|
6 109.47 0.000449034
|
|
---------------- Step 115000 ----- CPU = 310.2100 (sec) ----------------
|
|
TotEng = -3344.1738 KinEng = 666.9824 Temp = 307.9249
|
|
PotEng = -4011.1562 E_bond = 0.1132 E_angle = 5.2994
|
|
E_dihed = 0.7231 E_impro = 0.0000 E_vdwl = 738.4636
|
|
E_coul = 14702.6501 E_long = -19458.4055 Press = -419.7484
|
|
Volume = 11003.2918
|
|
SHAKE stats (type/ave/delta) on step 116000
|
|
2 1.0899 1.58526e-07
|
|
4 0.944915 0
|
|
5 0.999911 4.64403e-06
|
|
6 109.47 0.000415576
|
|
---------------- Step 116000 ----- CPU = 312.8243 (sec) ----------------
|
|
TotEng = -3399.0659 KinEng = 638.0927 Temp = 294.5874
|
|
PotEng = -4037.1586 E_bond = 1.0032 E_angle = 3.3102
|
|
E_dihed = 0.3477 E_impro = 0.0000 E_vdwl = 785.3888
|
|
E_coul = 14629.4982 E_long = -19456.7068 Press = 85.2050
|
|
Volume = 11151.2894
|
|
SHAKE stats (type/ave/delta) on step 117000
|
|
2 1.08982 1.20648e-07
|
|
4 0.944845 0
|
|
5 0.999837 3.77241e-06
|
|
6 109.47 0.000354083
|
|
---------------- Step 117000 ----- CPU = 315.4816 (sec) ----------------
|
|
TotEng = -3406.8772 KinEng = 624.2526 Temp = 288.1979
|
|
PotEng = -4031.1298 E_bond = 0.3764 E_angle = 4.9018
|
|
E_dihed = 0.1170 E_impro = 0.0000 E_vdwl = 773.1246
|
|
E_coul = 14649.3963 E_long = -19459.0460 Press = 24.0655
|
|
Volume = 10991.3859
|
|
SHAKE stats (type/ave/delta) on step 118000
|
|
2 1.08994 1.73539e-06
|
|
4 0.944944 0
|
|
5 0.999942 8.13029e-06
|
|
6 109.47 0.000800703
|
|
---------------- Step 118000 ----- CPU = 318.2152 (sec) ----------------
|
|
TotEng = -3384.5658 KinEng = 656.2669 Temp = 302.9779
|
|
PotEng = -4040.8328 E_bond = 0.9040 E_angle = 1.5903
|
|
E_dihed = 1.4757 E_impro = 0.0000 E_vdwl = 805.7170
|
|
E_coul = 14608.9370 E_long = -19459.4568 Press = 773.1138
|
|
Volume = 10872.8001
|
|
SHAKE stats (type/ave/delta) on step 119000
|
|
2 1.09006 6.82567e-07
|
|
4 0.945055 0
|
|
5 1.00006 5.04488e-06
|
|
6 109.47 0.00043611
|
|
---------------- Step 119000 ----- CPU = 320.8444 (sec) ----------------
|
|
TotEng = -3453.2034 KinEng = 627.5297 Temp = 289.7108
|
|
PotEng = -4080.7331 E_bond = 0.0130 E_angle = 5.1331
|
|
E_dihed = 0.4402 E_impro = 0.0000 E_vdwl = 844.0998
|
|
E_coul = 14527.8375 E_long = -19458.2565 Press = 814.9620
|
|
Volume = 11106.5001
|
|
SHAKE stats (type/ave/delta) on step 120000
|
|
2 1.09006 4.05709e-06
|
|
4 0.945049 0
|
|
5 1.00005 2.20338e-05
|
|
6 109.47 0.00100083
|
|
---------------- Step 120000 ----- CPU = 323.5120 (sec) ----------------
|
|
TotEng = -3403.9584 KinEng = 655.5888 Temp = 302.6649
|
|
PotEng = -4059.5472 E_bond = 0.6254 E_angle = 2.4019
|
|
E_dihed = 0.6494 E_impro = 0.0000 E_vdwl = 742.3221
|
|
E_coul = 14652.4044 E_long = -19457.9504 Press = -460.7781
|
|
Volume = 10952.4173
|
|
SHAKE stats (type/ave/delta) on step 121000
|
|
2 1.09012 1.43058e-06
|
|
4 0.945108 0
|
|
5 1.00012 5.59825e-06
|
|
6 109.47 0.000523341
|
|
---------------- Step 121000 ----- CPU = 326.5071 (sec) ----------------
|
|
TotEng = -3391.7522 KinEng = 644.3883 Temp = 297.4939
|
|
PotEng = -4036.1405 E_bond = 0.1632 E_angle = 3.3988
|
|
E_dihed = 0.4228 E_impro = 0.0000 E_vdwl = 777.6903
|
|
E_coul = 14641.7088 E_long = -19459.5244 Press = -8.4037
|
|
Volume = 10937.0188
|
|
SHAKE stats (type/ave/delta) on step 122000
|
|
2 1.08996 2.56753e-06
|
|
4 0.944965 0
|
|
5 0.999964 1.15456e-05
|
|
6 109.47 0.00136723
|
|
---------------- Step 122000 ----- CPU = 329.2124 (sec) ----------------
|
|
TotEng = -3382.9984 KinEng = 657.8745 Temp = 303.7201
|
|
PotEng = -4040.8729 E_bond = 1.1106 E_angle = 3.0676
|
|
E_dihed = 0.1998 E_impro = 0.0000 E_vdwl = 759.0117
|
|
E_coul = 14654.2207 E_long = -19458.4833 Press = -640.0530
|
|
Volume = 11167.4858
|
|
SHAKE stats (type/ave/delta) on step 123000
|
|
2 1.09 5.85862e-07
|
|
4 0.945 0
|
|
5 1 5.72324e-06
|
|
6 109.47 0.000584125
|
|
---------------- Step 123000 ----- CPU = 331.9613 (sec) ----------------
|
|
TotEng = -3368.5841 KinEng = 665.4646 Temp = 307.2242
|
|
PotEng = -4034.0487 E_bond = 0.1838 E_angle = 1.6633
|
|
E_dihed = 1.1946 E_impro = 0.0000 E_vdwl = 802.2692
|
|
E_coul = 14620.2440 E_long = -19459.6036 Press = 1244.9772
|
|
Volume = 10565.3977
|
|
SHAKE stats (type/ave/delta) on step 124000
|
|
2 1.08998 4.7365e-08
|
|
4 0.944984 0
|
|
5 0.999984 4.00629e-06
|
|
6 109.47 0.000399118
|
|
---------------- Step 124000 ----- CPU = 334.7032 (sec) ----------------
|
|
TotEng = -3400.8220 KinEng = 633.7763 Temp = 292.5947
|
|
PotEng = -4034.5983 E_bond = 1.6988 E_angle = 2.6119
|
|
E_dihed = 1.1487 E_impro = 0.0000 E_vdwl = 721.7141
|
|
E_coul = 14695.7511 E_long = -19457.5228 Press = -1217.1121
|
|
Volume = 11157.8698
|
|
SHAKE stats (type/ave/delta) on step 125000
|
|
2 1.08983 4.11851e-06
|
|
4 0.94485 0
|
|
5 0.999845 1.29367e-05
|
|
6 109.47 0.000681367
|
|
---------------- Step 125000 ----- CPU = 337.4060 (sec) ----------------
|
|
TotEng = -3421.4301 KinEng = 640.9824 Temp = 295.9215
|
|
PotEng = -4062.4125 E_bond = 0.4665 E_angle = 1.8713
|
|
E_dihed = 0.6393 E_impro = 0.0000 E_vdwl = 803.8121
|
|
E_coul = 14588.4039 E_long = -19457.6056 Press = 237.7784
|
|
Volume = 11020.4908
|
|
SHAKE stats (type/ave/delta) on step 126000
|
|
2 1.08992 3.37183e-07
|
|
4 0.944931 0
|
|
5 0.999929 6.13906e-06
|
|
6 109.47 0.000505845
|
|
---------------- Step 126000 ----- CPU = 340.0536 (sec) ----------------
|
|
TotEng = -3379.1501 KinEng = 633.0586 Temp = 292.2634
|
|
PotEng = -4012.2087 E_bond = 0.3263 E_angle = 5.8470
|
|
E_dihed = 0.9060 E_impro = 0.0000 E_vdwl = 705.5275
|
|
E_coul = 14733.6660 E_long = -19458.4814 Press = -1036.0558
|
|
Volume = 10906.0377
|
|
SHAKE stats (type/ave/delta) on step 127000
|
|
2 1.08991 1.83326e-06
|
|
4 0.944921 0
|
|
5 0.999918 6.06791e-06
|
|
6 109.47 0.000783525
|
|
---------------- Step 127000 ----- CPU = 342.6832 (sec) ----------------
|
|
TotEng = -3369.8804 KinEng = 652.6684 Temp = 301.3166
|
|
PotEng = -4022.5487 E_bond = 0.9307 E_angle = 2.2130
|
|
E_dihed = 1.2207 E_impro = 0.0000 E_vdwl = 760.8242
|
|
E_coul = 14665.6822 E_long = -19453.4195 Press = 216.7207
|
|
Volume = 10847.4594
|
|
SHAKE stats (type/ave/delta) on step 128000
|
|
2 1.08998 9.63997e-07
|
|
4 0.944986 0
|
|
5 0.999982 1.0593e-05
|
|
6 109.47 0.0011486
|
|
---------------- Step 128000 ----- CPU = 345.3568 (sec) ----------------
|
|
TotEng = -3398.2665 KinEng = 666.9967 Temp = 307.9315
|
|
PotEng = -4065.2632 E_bond = 0.8930 E_angle = 2.7063
|
|
E_dihed = 0.6143 E_impro = 0.0000 E_vdwl = 777.6706
|
|
E_coul = 14613.6729 E_long = -19460.8203 Press = -291.7052
|
|
Volume = 10869.7730
|
|
SHAKE stats (type/ave/delta) on step 129000
|
|
2 1.09005 3.85039e-07
|
|
4 0.945045 0
|
|
5 1.00005 3.90066e-06
|
|
6 109.47 0.000416021
|
|
---------------- Step 129000 ----- CPU = 348.0213 (sec) ----------------
|
|
TotEng = -3380.2764 KinEng = 646.6621 Temp = 298.5437
|
|
PotEng = -4026.9386 E_bond = 0.3497 E_angle = 4.0346
|
|
E_dihed = 1.7982 E_impro = 0.0000 E_vdwl = 797.6238
|
|
E_coul = 14627.9709 E_long = -19458.7157 Press = 399.7235
|
|
Volume = 11034.4272
|
|
SHAKE stats (type/ave/delta) on step 130000
|
|
2 1.08992 1.7822e-06
|
|
4 0.944934 0
|
|
5 0.99993 8.76522e-06
|
|
6 109.47 0.000806064
|
|
---------------- Step 130000 ----- CPU = 350.6802 (sec) ----------------
|
|
TotEng = -3389.8602 KinEng = 608.9535 Temp = 281.1348
|
|
PotEng = -3998.8137 E_bond = 0.2327 E_angle = 4.6451
|
|
E_dihed = 0.8754 E_impro = 0.0000 E_vdwl = 801.3137
|
|
E_coul = 14651.3738 E_long = -19457.2544 Press = 310.7772
|
|
Volume = 11176.9079
|
|
SHAKE stats (type/ave/delta) on step 131000
|
|
2 1.0901 2.77189e-07
|
|
4 0.945083 0
|
|
5 1.00009 4.92359e-06
|
|
6 109.47 0.000383177
|
|
---------------- Step 131000 ----- CPU = 353.3988 (sec) ----------------
|
|
TotEng = -3371.6151 KinEng = 646.6352 Temp = 298.5312
|
|
PotEng = -4018.2503 E_bond = 0.2467 E_angle = 5.0598
|
|
E_dihed = 0.7774 E_impro = 0.0000 E_vdwl = 780.1677
|
|
E_coul = 14653.8975 E_long = -19458.3993 Press = 240.8096
|
|
Volume = 10999.0598
|
|
SHAKE stats (type/ave/delta) on step 132000
|
|
2 1.09004 2.45091e-08
|
|
4 0.945031 0
|
|
5 1.00003 4.35714e-06
|
|
6 109.47 0.000358103
|
|
---------------- Step 132000 ----- CPU = 356.1936 (sec) ----------------
|
|
TotEng = -3405.2226 KinEng = 616.4726 Temp = 284.6061
|
|
PotEng = -4021.6952 E_bond = 0.4545 E_angle = 2.9114
|
|
E_dihed = 0.1491 E_impro = 0.0000 E_vdwl = 773.2643
|
|
E_coul = 14662.6322 E_long = -19461.1067 Press = 473.8752
|
|
Volume = 10696.9131
|
|
SHAKE stats (type/ave/delta) on step 133000
|
|
2 1.08998 1.30083e-06
|
|
4 0.944984 0
|
|
5 0.999984 5.82928e-06
|
|
6 109.47 0.000551852
|
|
---------------- Step 133000 ----- CPU = 358.8502 (sec) ----------------
|
|
TotEng = -3392.9246 KinEng = 652.7137 Temp = 301.3375
|
|
PotEng = -4045.6383 E_bond = 0.7298 E_angle = 1.6438
|
|
E_dihed = 0.0994 E_impro = 0.0000 E_vdwl = 813.7436
|
|
E_coul = 14596.6750 E_long = -19458.5300 Press = 762.6738
|
|
Volume = 10940.4839
|
|
SHAKE stats (type/ave/delta) on step 134000
|
|
2 1.08998 3.33065e-07
|
|
4 0.944982 0
|
|
5 0.999981 5.02479e-06
|
|
6 109.47 0.000418207
|
|
---------------- Step 134000 ----- CPU = 361.4324 (sec) ----------------
|
|
TotEng = -3416.2813 KinEng = 671.6981 Temp = 310.1020
|
|
PotEng = -4087.9794 E_bond = 0.2944 E_angle = 2.8136
|
|
E_dihed = 0.3771 E_impro = 0.0000 E_vdwl = 779.0696
|
|
E_coul = 14591.0051 E_long = -19461.5392 Press = -353.2410
|
|
Volume = 10938.0466
|
|
SHAKE stats (type/ave/delta) on step 135000
|
|
2 1.08992 2.42979e-06
|
|
4 0.944927 0
|
|
5 0.999925 1.12557e-05
|
|
6 109.47 0.00144362
|
|
---------------- Step 135000 ----- CPU = 364.0255 (sec) ----------------
|
|
TotEng = -3348.9797 KinEng = 653.4732 Temp = 301.6881
|
|
PotEng = -4002.4529 E_bond = 0.2391 E_angle = 3.4740
|
|
E_dihed = 1.6108 E_impro = 0.0000 E_vdwl = 724.7899
|
|
E_coul = 14726.2085 E_long = -19458.7752 Press = -774.8301
|
|
Volume = 11134.1562
|
|
SHAKE stats (type/ave/delta) on step 136000
|
|
2 1.08997 5.78406e-08
|
|
4 0.944971 0
|
|
5 0.99997 3.59298e-06
|
|
6 109.47 0.000370703
|
|
---------------- Step 136000 ----- CPU = 366.6304 (sec) ----------------
|
|
TotEng = -3360.4256 KinEng = 634.2988 Temp = 292.8359
|
|
PotEng = -3994.7244 E_bond = 0.0879 E_angle = 1.8263
|
|
E_dihed = 1.0077 E_impro = 0.0000 E_vdwl = 748.8315
|
|
E_coul = 14712.7466 E_long = -19459.2245 Press = -237.9556
|
|
Volume = 11067.9820
|
|
SHAKE stats (type/ave/delta) on step 137000
|
|
2 1.09 2.12231e-06
|
|
4 0.945003 0
|
|
5 1 6.83108e-06
|
|
6 109.47 0.0006627
|
|
---------------- Step 137000 ----- CPU = 369.2325 (sec) ----------------
|
|
TotEng = -3426.4383 KinEng = 618.1989 Temp = 285.4031
|
|
PotEng = -4044.6372 E_bond = 0.1681 E_angle = 2.0725
|
|
E_dihed = 1.3110 E_impro = 0.0000 E_vdwl = 817.6580
|
|
E_coul = 14592.3415 E_long = -19458.1882 Press = 932.5760
|
|
Volume = 10822.0683
|
|
SHAKE stats (type/ave/delta) on step 138000
|
|
2 1.09007 5.08049e-07
|
|
4 0.945061 1.44329e-15
|
|
5 1.00007 7.21251e-06
|
|
6 109.47 0.000772884
|
|
---------------- Step 138000 ----- CPU = 371.8696 (sec) ----------------
|
|
TotEng = -3340.7424 KinEng = 631.9979 Temp = 291.7737
|
|
PotEng = -3972.7402 E_bond = 1.3530 E_angle = 3.1338
|
|
E_dihed = 0.5820 E_impro = 0.0000 E_vdwl = 750.6709
|
|
E_coul = 14726.4981 E_long = -19454.9780 Press = 97.1124
|
|
Volume = 11071.6969
|
|
SHAKE stats (type/ave/delta) on step 139000
|
|
2 1.0901 5.70822e-07
|
|
4 0.945086 1.77636e-15
|
|
5 1.00009 5.92292e-06
|
|
6 109.47 0.000458215
|
|
---------------- Step 139000 ----- CPU = 374.5129 (sec) ----------------
|
|
TotEng = -3388.4367 KinEng = 632.2978 Temp = 291.9121
|
|
PotEng = -4020.7345 E_bond = 1.6257 E_angle = 3.0940
|
|
E_dihed = 0.7842 E_impro = 0.0000 E_vdwl = 766.1579
|
|
E_coul = 14667.6816 E_long = -19460.0779 Press = 459.7389
|
|
Volume = 10651.6322
|
|
SHAKE stats (type/ave/delta) on step 140000
|
|
2 1.08984 9.15445e-07
|
|
4 0.944861 0
|
|
5 0.999853 4.0985e-06
|
|
6 109.47 0.000414272
|
|
---------------- Step 140000 ----- CPU = 377.2043 (sec) ----------------
|
|
TotEng = -3390.3286 KinEng = 644.2965 Temp = 297.4516
|
|
PotEng = -4034.6251 E_bond = 0.0244 E_angle = 3.5431
|
|
E_dihed = 1.4444 E_impro = 0.0000 E_vdwl = 743.8407
|
|
E_coul = 14675.5914 E_long = -19459.0691 Press = -680.8468
|
|
Volume = 10940.8623
|
|
SHAKE stats (type/ave/delta) on step 141000
|
|
2 1.08987 8.46808e-07
|
|
4 0.944892 0
|
|
5 0.999886 6.38968e-06
|
|
6 109.47 0.000594598
|
|
---------------- Step 141000 ----- CPU = 379.8575 (sec) ----------------
|
|
TotEng = -3414.6525 KinEng = 618.4048 Temp = 285.4982
|
|
PotEng = -4033.0573 E_bond = 0.1170 E_angle = 3.9576
|
|
E_dihed = 0.1154 E_impro = 0.0000 E_vdwl = 737.1935
|
|
E_coul = 14683.3454 E_long = -19457.7863 Press = -477.6329
|
|
Volume = 10928.3121
|
|
SHAKE stats (type/ave/delta) on step 142000
|
|
2 1.08997 5.44939e-06
|
|
4 0.944975 0
|
|
5 0.999975 1.18387e-05
|
|
6 109.47 0.000813081
|
|
---------------- Step 142000 ----- CPU = 382.5648 (sec) ----------------
|
|
TotEng = -3450.7286 KinEng = 621.6585 Temp = 287.0003
|
|
PotEng = -4072.3871 E_bond = 0.6444 E_angle = 2.7032
|
|
E_dihed = 0.9286 E_impro = 0.0000 E_vdwl = 871.7883
|
|
E_coul = 14511.3038 E_long = -19459.7554 Press = 1776.0699
|
|
Volume = 10755.2468
|
|
SHAKE stats (type/ave/delta) on step 143000
|
|
2 1.09012 1.86876e-07
|
|
4 0.945105 0
|
|
5 1.00011 3.87387e-06
|
|
6 109.47 0.000365974
|
|
---------------- Step 143000 ----- CPU = 385.2215 (sec) ----------------
|
|
TotEng = -3317.7021 KinEng = 672.3480 Temp = 310.4020
|
|
PotEng = -3990.0501 E_bond = 0.5345 E_angle = 2.8940
|
|
E_dihed = 0.7402 E_impro = 0.0000 E_vdwl = 795.2842
|
|
E_coul = 14670.4196 E_long = -19459.9227 Press = 522.5836
|
|
Volume = 11206.5603
|
|
SHAKE stats (type/ave/delta) on step 144000
|
|
2 1.08998 2.07055e-06
|
|
4 0.94498 0
|
|
5 0.999979 1.00373e-05
|
|
6 109.47 0.000677441
|
|
---------------- Step 144000 ----- CPU = 387.8426 (sec) ----------------
|
|
TotEng = -3324.4959 KinEng = 668.4990 Temp = 308.6251
|
|
PotEng = -3992.9950 E_bond = 0.9171 E_angle = 5.8481
|
|
E_dihed = 1.4913 E_impro = 0.0000 E_vdwl = 723.8053
|
|
E_coul = 14732.0971 E_long = -19457.1538 Press = -682.2744
|
|
Volume = 11034.8280
|
|
SHAKE stats (type/ave/delta) on step 145000
|
|
2 1.09003 2.09642e-06
|
|
4 0.945024 0
|
|
5 1.00003 5.89547e-06
|
|
6 109.47 0.000749423
|
|
---------------- Step 145000 ----- CPU = 390.6750 (sec) ----------------
|
|
TotEng = -3360.9984 KinEng = 650.1703 Temp = 300.1633
|
|
PotEng = -4011.1687 E_bond = 0.4221 E_angle = 4.7440
|
|
E_dihed = 0.1364 E_impro = 0.0000 E_vdwl = 777.6670
|
|
E_coul = 14665.9350 E_long = -19460.0732 Press = 236.3034
|
|
Volume = 10977.2443
|
|
SHAKE stats (type/ave/delta) on step 146000
|
|
2 1.08999 1.79345e-06
|
|
4 0.944991 0
|
|
5 0.999991 4.88312e-06
|
|
6 109.47 0.000466271
|
|
---------------- Step 146000 ----- CPU = 393.2800 (sec) ----------------
|
|
TotEng = -3363.8585 KinEng = 652.2335 Temp = 301.1158
|
|
PotEng = -4016.0920 E_bond = 0.4481 E_angle = 6.9286
|
|
E_dihed = 0.2691 E_impro = 0.0000 E_vdwl = 798.6986
|
|
E_coul = 14636.2957 E_long = -19458.7320 Press = 385.3284
|
|
Volume = 11134.8763
|
|
SHAKE stats (type/ave/delta) on step 147000
|
|
2 1.09001 4.43735e-07
|
|
4 0.94501 0
|
|
5 1.00001 4.23285e-06
|
|
6 109.47 0.000397437
|
|
---------------- Step 147000 ----- CPU = 395.8574 (sec) ----------------
|
|
TotEng = -3391.3248 KinEng = 649.2168 Temp = 299.7231
|
|
PotEng = -4040.5416 E_bond = 1.1981 E_angle = 4.2781
|
|
E_dihed = 1.1350 E_impro = 0.0000 E_vdwl = 811.6085
|
|
E_coul = 14597.3352 E_long = -19456.0967 Press = 414.5724
|
|
Volume = 10969.4680
|
|
SHAKE stats (type/ave/delta) on step 148000
|
|
2 1.08996 1.38551e-06
|
|
4 0.944964 0
|
|
5 0.999962 3.72398e-06
|
|
6 109.47 0.00040757
|
|
---------------- Step 148000 ----- CPU = 398.4911 (sec) ----------------
|
|
TotEng = -3338.5261 KinEng = 680.0864 Temp = 313.9746
|
|
PotEng = -4018.6125 E_bond = 0.9862 E_angle = 2.5006
|
|
E_dihed = 2.0004 E_impro = 0.0000 E_vdwl = 761.2831
|
|
E_coul = 14674.7987 E_long = -19460.1815 Press = 114.7004
|
|
Volume = 10829.5178
|
|
SHAKE stats (type/ave/delta) on step 149000
|
|
2 1.09002 1.73463e-06
|
|
4 0.945014 0
|
|
5 1.00002 7.76685e-06
|
|
6 109.47 0.000578892
|
|
---------------- Step 149000 ----- CPU = 401.0849 (sec) ----------------
|
|
TotEng = -3438.0137 KinEng = 597.9381 Temp = 276.0493
|
|
PotEng = -4035.9519 E_bond = 0.6325 E_angle = 3.2185
|
|
E_dihed = 1.2601 E_impro = 0.0000 E_vdwl = 802.4093
|
|
E_coul = 14616.0938 E_long = -19459.5661 Press = 344.5974
|
|
Volume = 11078.4302
|
|
SHAKE stats (type/ave/delta) on step 150000
|
|
2 1.08999 3.65977e-07
|
|
4 0.944989 0
|
|
5 0.999989 3.96955e-06
|
|
6 109.47 0.00036033
|
|
---------------- Step 150000 ----- CPU = 403.6757 (sec) ----------------
|
|
TotEng = -3367.6493 KinEng = 686.1077 Temp = 316.7545
|
|
PotEng = -4053.7570 E_bond = 0.5076 E_angle = 6.5103
|
|
E_dihed = 0.7923 E_impro = 0.0000 E_vdwl = 809.0694
|
|
E_coul = 14588.8689 E_long = -19459.5055 Press = 252.8708
|
|
Volume = 11030.1351
|
|
SHAKE stats (type/ave/delta) on step 151000
|
|
2 1.08994 1.03884e-06
|
|
4 0.944944 0
|
|
5 0.999942 4.08398e-06
|
|
6 109.47 0.000403444
|
|
---------------- Step 151000 ----- CPU = 406.2697 (sec) ----------------
|
|
TotEng = -3409.7030 KinEng = 654.4674 Temp = 302.1471
|
|
PotEng = -4064.1704 E_bond = 0.2638 E_angle = 3.1592
|
|
E_dihed = 0.0959 E_impro = 0.0000 E_vdwl = 814.8078
|
|
E_coul = 14579.5928 E_long = -19462.0899 Press = 854.6638
|
|
Volume = 10744.6814
|
|
SHAKE stats (type/ave/delta) on step 152000
|
|
2 1.08997 2.41076e-06
|
|
4 0.94497 0
|
|
5 0.999973 1.12165e-05
|
|
6 109.47 0.000982904
|
|
---------------- Step 152000 ----- CPU = 408.9230 (sec) ----------------
|
|
TotEng = -3363.4593 KinEng = 645.0549 Temp = 297.8017
|
|
PotEng = -4008.5142 E_bond = 0.2779 E_angle = 2.6203
|
|
E_dihed = 0.5049 E_impro = 0.0000 E_vdwl = 767.9006
|
|
E_coul = 14679.9715 E_long = -19459.7893 Press = 17.4809
|
|
Volume = 10938.3548
|
|
SHAKE stats (type/ave/delta) on step 153000
|
|
2 1.08996 2.02113e-06
|
|
4 0.944961 0
|
|
5 0.999964 9.43177e-06
|
|
6 109.47 0.00112788
|
|
---------------- Step 153000 ----- CPU = 411.5986 (sec) ----------------
|
|
TotEng = -3358.9164 KinEng = 666.2565 Temp = 307.5898
|
|
PotEng = -4025.1729 E_bond = 0.1638 E_angle = 5.0841
|
|
E_dihed = 0.1994 E_impro = 0.0000 E_vdwl = 763.8507
|
|
E_coul = 14666.0322 E_long = -19460.5030 Press = -52.1848
|
|
Volume = 10938.4671
|
|
SHAKE stats (type/ave/delta) on step 154000
|
|
2 1.09001 6.99532e-08
|
|
4 0.945007 0
|
|
5 1.00001 3.3608e-06
|
|
6 109.47 0.000348835
|
|
---------------- Step 154000 ----- CPU = 414.1978 (sec) ----------------
|
|
TotEng = -3455.6325 KinEng = 632.7683 Temp = 292.1293
|
|
PotEng = -4088.4008 E_bond = 0.0463 E_angle = 3.9983
|
|
E_dihed = 0.7236 E_impro = 0.0000 E_vdwl = 757.7438
|
|
E_coul = 14607.7110 E_long = -19458.6238 Press = -1011.6845
|
|
Volume = 11121.2163
|
|
SHAKE stats (type/ave/delta) on step 155000
|
|
2 1.08998 1.77614e-07
|
|
4 0.944986 0
|
|
5 0.999986 3.82419e-06
|
|
6 109.47 0.000364391
|
|
---------------- Step 155000 ----- CPU = 416.8884 (sec) ----------------
|
|
TotEng = -3363.4175 KinEng = 655.6873 Temp = 302.7103
|
|
PotEng = -4019.1048 E_bond = 0.5445 E_angle = 3.1508
|
|
E_dihed = 1.7492 E_impro = 0.0000 E_vdwl = 774.8011
|
|
E_coul = 14658.4294 E_long = -19457.7796 Press = 240.8293
|
|
Volume = 10874.3026
|
|
SHAKE stats (type/ave/delta) on step 156000
|
|
2 1.09004 6.18912e-07
|
|
4 0.945037 0
|
|
5 1.00004 5.33013e-06
|
|
6 109.47 0.000419394
|
|
---------------- Step 156000 ----- CPU = 419.5803 (sec) ----------------
|
|
TotEng = -3401.5392 KinEng = 605.8364 Temp = 279.6957
|
|
PotEng = -4007.3756 E_bond = 1.0203 E_angle = 1.9873
|
|
E_dihed = 1.4243 E_impro = 0.0000 E_vdwl = 743.9619
|
|
E_coul = 14703.0652 E_long = -19458.8346 Press = -134.2477
|
|
Volume = 10933.6834
|
|
SHAKE stats (type/ave/delta) on step 157000
|
|
2 1.08997 1.26294e-07
|
|
4 0.944974 0
|
|
5 0.999973 3.68923e-06
|
|
6 109.47 0.000354925
|
|
---------------- Step 157000 ----- CPU = 422.2433 (sec) ----------------
|
|
TotEng = -3451.4028 KinEng = 645.1618 Temp = 297.8510
|
|
PotEng = -4096.5647 E_bond = 0.1887 E_angle = 2.3483
|
|
E_dihed = 0.4555 E_impro = 0.0000 E_vdwl = 781.3483
|
|
E_coul = 14577.1347 E_long = -19458.0400 Press = -444.8829
|
|
Volume = 11019.7801
|
|
SHAKE stats (type/ave/delta) on step 158000
|
|
2 1.09007 1.14321e-06
|
|
4 0.945066 0
|
|
5 1.00007 7.70244e-06
|
|
6 109.47 0.000725511
|
|
---------------- Step 158000 ----- CPU = 425.0133 (sec) ----------------
|
|
TotEng = -3394.0512 KinEng = 641.8616 Temp = 296.3274
|
|
PotEng = -4035.9127 E_bond = 1.4153 E_angle = 1.9973
|
|
E_dihed = 0.1594 E_impro = 0.0000 E_vdwl = 790.5261
|
|
E_coul = 14629.4455 E_long = -19459.4562 Press = 208.6590
|
|
Volume = 11176.0010
|
|
SHAKE stats (type/ave/delta) on step 159000
|
|
2 1.08994 5.82959e-07
|
|
4 0.944948 0
|
|
5 0.999945 6.57773e-06
|
|
6 109.47 0.000593057
|
|
---------------- Step 159000 ----- CPU = 427.9515 (sec) ----------------
|
|
TotEng = -3385.5779 KinEng = 643.7314 Temp = 297.1906
|
|
PotEng = -4029.3093 E_bond = 1.3828 E_angle = 3.1112
|
|
E_dihed = 0.2153 E_impro = 0.0000 E_vdwl = 724.6444
|
|
E_coul = 14700.8130 E_long = -19459.4759 Press = -1202.8265
|
|
Volume = 10980.4406
|
|
SHAKE stats (type/ave/delta) on step 160000
|
|
2 1.08999 5.19324e-06
|
|
4 0.944993 1.66533e-15
|
|
5 0.999996 2.15618e-05
|
|
6 109.47 0.00133458
|
|
---------------- Step 160000 ----- CPU = 430.9138 (sec) ----------------
|
|
TotEng = -3388.7564 KinEng = 652.1920 Temp = 301.0967
|
|
PotEng = -4040.9484 E_bond = 0.2761 E_angle = 2.9631
|
|
E_dihed = 0.2548 E_impro = 0.0000 E_vdwl = 766.1469
|
|
E_coul = 14650.6146 E_long = -19461.2039 Press = -248.0523
|
|
Volume = 10899.5153
|
|
SHAKE stats (type/ave/delta) on step 161000
|
|
2 1.09009 3.81231e-07
|
|
4 0.945082 0
|
|
5 1.00009 6.57664e-06
|
|
6 109.47 0.000514343
|
|
---------------- Step 161000 ----- CPU = 433.8431 (sec) ----------------
|
|
TotEng = -3390.7662 KinEng = 663.8358 Temp = 306.4722
|
|
PotEng = -4054.6020 E_bond = 0.2406 E_angle = 4.4300
|
|
E_dihed = 0.3522 E_impro = 0.0000 E_vdwl = 773.3629
|
|
E_coul = 14627.6192 E_long = -19460.6069 Press = 199.9377
|
|
Volume = 10908.0638
|
|
SHAKE stats (type/ave/delta) on step 162000
|
|
2 1.08996 3.01288e-07
|
|
4 0.944962 1.22125e-15
|
|
5 0.99996 4.3598e-06
|
|
6 109.47 0.000389502
|
|
---------------- Step 162000 ----- CPU = 436.7282 (sec) ----------------
|
|
TotEng = -3351.2550 KinEng = 654.5839 Temp = 302.2009
|
|
PotEng = -4005.8388 E_bond = 0.2319 E_angle = 3.1917
|
|
E_dihed = 0.7008 E_impro = 0.0000 E_vdwl = 785.4763
|
|
E_coul = 14663.1441 E_long = -19458.5836 Press = 456.7480
|
|
Volume = 10917.5353
|
|
SHAKE stats (type/ave/delta) on step 163000
|
|
2 1.09004 1.90203e-06
|
|
4 0.945032 0
|
|
5 1.00003 1.14565e-05
|
|
6 109.47 0.00116019
|
|
---------------- Step 163000 ----- CPU = 439.6049 (sec) ----------------
|
|
TotEng = -3327.4852 KinEng = 659.0673 Temp = 304.2707
|
|
PotEng = -3986.5525 E_bond = 1.6611 E_angle = 3.6879
|
|
E_dihed = 1.3903 E_impro = 0.0000 E_vdwl = 737.1142
|
|
E_coul = 14728.5082 E_long = -19458.9141 Press = -57.6768
|
|
Volume = 10887.0321
|
|
SHAKE stats (type/ave/delta) on step 164000
|
|
2 1.09005 2.3947e-06
|
|
4 0.945041 0
|
|
5 1.00004 8.70464e-06
|
|
6 109.47 0.00077297
|
|
---------------- Step 164000 ----- CPU = 442.4622 (sec) ----------------
|
|
TotEng = -3424.4305 KinEng = 640.6958 Temp = 295.7892
|
|
PotEng = -4065.1262 E_bond = 0.5796 E_angle = 2.9402
|
|
E_dihed = 1.1215 E_impro = 0.0000 E_vdwl = 752.8541
|
|
E_coul = 14640.0501 E_long = -19462.6717 Press = -766.6607
|
|
Volume = 11059.1988
|
|
SHAKE stats (type/ave/delta) on step 165000
|
|
2 1.09007 5.37149e-07
|
|
4 0.945058 0
|
|
5 1.00006 3.80805e-06
|
|
6 109.47 0.000378641
|
|
---------------- Step 165000 ----- CPU = 445.3198 (sec) ----------------
|
|
TotEng = -3355.8163 KinEng = 673.4387 Temp = 310.9056
|
|
PotEng = -4029.2551 E_bond = 1.3718 E_angle = 3.6509
|
|
E_dihed = 0.7111 E_impro = 0.0000 E_vdwl = 730.1570
|
|
E_coul = 14694.9926 E_long = -19460.1384 Press = -809.3116
|
|
Volume = 10980.8913
|
|
SHAKE stats (type/ave/delta) on step 166000
|
|
2 1.08993 6.21995e-07
|
|
4 0.944938 0
|
|
5 0.999936 9.43919e-06
|
|
6 109.47 0.00061006
|
|
---------------- Step 166000 ----- CPU = 448.1663 (sec) ----------------
|
|
TotEng = -3371.6102 KinEng = 650.4437 Temp = 300.2895
|
|
PotEng = -4022.0539 E_bond = 4.5286 E_angle = 2.5242
|
|
E_dihed = 0.8844 E_impro = 0.0000 E_vdwl = 780.4198
|
|
E_coul = 14646.6524 E_long = -19457.0633 Press = 1116.5241
|
|
Volume = 10673.7806
|
|
SHAKE stats (type/ave/delta) on step 167000
|
|
2 1.08997 4.17079e-07
|
|
4 0.944972 0
|
|
5 0.999972 7.05037e-06
|
|
6 109.47 0.000491988
|
|
---------------- Step 167000 ----- CPU = 451.0647 (sec) ----------------
|
|
TotEng = -3376.2873 KinEng = 615.4615 Temp = 284.1393
|
|
PotEng = -3991.7488 E_bond = 3.8257 E_angle = 3.4686
|
|
E_dihed = 2.1380 E_impro = 0.0000 E_vdwl = 666.6348
|
|
E_coul = 14791.4817 E_long = -19459.2976 Press = -1746.3081
|
|
Volume = 10835.6677
|
|
SHAKE stats (type/ave/delta) on step 168000
|
|
2 1.09004 2.31928e-07
|
|
4 0.945039 0
|
|
5 1.00004 4.00589e-06
|
|
6 109.47 0.000364571
|
|
---------------- Step 168000 ----- CPU = 453.8091 (sec) ----------------
|
|
TotEng = -3371.0782 KinEng = 632.8431 Temp = 292.1639
|
|
PotEng = -4003.9213 E_bond = 0.1699 E_angle = 3.8397
|
|
E_dihed = 0.6907 E_impro = 0.0000 E_vdwl = 779.2611
|
|
E_coul = 14672.2825 E_long = -19460.1653 Press = 332.6559
|
|
Volume = 11004.1529
|
|
SHAKE stats (type/ave/delta) on step 169000
|
|
2 1.08998 1.85787e-07
|
|
4 0.944983 0
|
|
5 0.999983 4.13461e-06
|
|
6 109.47 0.000377473
|
|
---------------- Step 169000 ----- CPU = 456.8774 (sec) ----------------
|
|
TotEng = -3408.4666 KinEng = 637.1579 Temp = 294.1559
|
|
PotEng = -4045.6245 E_bond = 0.0731 E_angle = 5.8102
|
|
E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 782.4717
|
|
E_coul = 14624.9582 E_long = -19459.3491 Press = 209.6424
|
|
Volume = 11006.3771
|
|
SHAKE stats (type/ave/delta) on step 170000
|
|
2 1.09002 1.57341e-06
|
|
4 0.945021 0
|
|
5 1.00002 8.10826e-06
|
|
6 109.47 0.000784012
|
|
---------------- Step 170000 ----- CPU = 459.8168 (sec) ----------------
|
|
TotEng = -3386.6373 KinEng = 610.0571 Temp = 281.6443
|
|
PotEng = -3996.6944 E_bond = 0.5232 E_angle = 3.4709
|
|
E_dihed = 2.2041 E_impro = 0.0000 E_vdwl = 801.4342
|
|
E_coul = 14653.3715 E_long = -19457.6982 Press = 1117.6011
|
|
Volume = 10703.4712
|
|
SHAKE stats (type/ave/delta) on step 171000
|
|
2 1.09002 2.58166e-06
|
|
4 0.945017 0
|
|
5 1.00002 1.55481e-05
|
|
6 109.47 0.00172545
|
|
---------------- Step 171000 ----- CPU = 462.7481 (sec) ----------------
|
|
TotEng = -3331.0566 KinEng = 652.0840 Temp = 301.0468
|
|
PotEng = -3983.1406 E_bond = 0.3526 E_angle = 6.3720
|
|
E_dihed = 0.1703 E_impro = 0.0000 E_vdwl = 722.5216
|
|
E_coul = 14745.2748 E_long = -19457.8318 Press = -307.1629
|
|
Volume = 10798.4726
|
|
SHAKE stats (type/ave/delta) on step 172000
|
|
2 1.08991 2.33209e-06
|
|
4 0.944922 0
|
|
5 0.999918 9.77983e-06
|
|
6 109.47 0.00088632
|
|
---------------- Step 172000 ----- CPU = 465.6360 (sec) ----------------
|
|
TotEng = -3366.1652 KinEng = 639.7355 Temp = 295.3459
|
|
PotEng = -4005.9007 E_bond = 0.5510 E_angle = 5.0328
|
|
E_dihed = 1.8717 E_impro = 0.0000 E_vdwl = 787.9534
|
|
E_coul = 14657.9953 E_long = -19459.3049 Press = 220.0978
|
|
Volume = 11041.1164
|
|
SHAKE stats (type/ave/delta) on step 173000
|
|
2 1.09009 7.2045e-07
|
|
4 0.945079 7.77156e-16
|
|
5 1.00008 5.09407e-06
|
|
6 109.47 0.000474912
|
|
---------------- Step 173000 ----- CPU = 468.5763 (sec) ----------------
|
|
TotEng = -3296.3137 KinEng = 658.6801 Temp = 304.0920
|
|
PotEng = -3954.9939 E_bond = 0.6691 E_angle = 3.3740
|
|
E_dihed = 0.2303 E_impro = 0.0000 E_vdwl = 720.7941
|
|
E_coul = 14778.0459 E_long = -19458.1073 Press = -147.1790
|
|
Volume = 10843.6575
|
|
SHAKE stats (type/ave/delta) on step 174000
|
|
2 1.08995 9.69369e-07
|
|
4 0.944958 0
|
|
5 0.999955 8.37924e-06
|
|
6 109.47 0.000692531
|
|
---------------- Step 174000 ----- CPU = 471.5023 (sec) ----------------
|
|
TotEng = -3391.5964 KinEng = 640.4043 Temp = 295.6546
|
|
PotEng = -4032.0007 E_bond = 1.1433 E_angle = 2.7749
|
|
E_dihed = 0.9863 E_impro = 0.0000 E_vdwl = 739.0087
|
|
E_coul = 14681.2929 E_long = -19457.2067 Press = -484.5558
|
|
Volume = 10974.3788
|
|
SHAKE stats (type/ave/delta) on step 175000
|
|
2 1.08985 3.78535e-06
|
|
4 0.944872 0
|
|
5 0.999867 1.07889e-05
|
|
6 109.47 0.000923077
|
|
---------------- Step 175000 ----- CPU = 474.3484 (sec) ----------------
|
|
TotEng = -3369.9114 KinEng = 656.3962 Temp = 303.0376
|
|
PotEng = -4026.3076 E_bond = 0.2575 E_angle = 2.7235
|
|
E_dihed = 0.0299 E_impro = 0.0000 E_vdwl = 795.8323
|
|
E_coul = 14634.0235 E_long = -19459.1743 Press = 637.6820
|
|
Volume = 10947.5504
|
|
SHAKE stats (type/ave/delta) on step 176000
|
|
2 1.09001 1.46084e-06
|
|
4 0.945008 0
|
|
5 1.00001 9.73483e-06
|
|
6 109.47 0.00113736
|
|
---------------- Step 176000 ----- CPU = 477.2655 (sec) ----------------
|
|
TotEng = -3393.1620 KinEng = 660.1761 Temp = 304.7827
|
|
PotEng = -4053.3381 E_bond = 0.4591 E_angle = 2.2683
|
|
E_dihed = 0.2591 E_impro = 0.0000 E_vdwl = 767.7547
|
|
E_coul = 14634.0881 E_long = -19458.1673 Press = -518.9488
|
|
Volume = 11065.8628
|
|
SHAKE stats (type/ave/delta) on step 177000
|
|
2 1.09005 6.18789e-08
|
|
4 0.945041 0
|
|
5 1.00004 3.68972e-06
|
|
6 109.47 0.000355252
|
|
---------------- Step 177000 ----- CPU = 480.2023 (sec) ----------------
|
|
TotEng = -3414.7977 KinEng = 623.6280 Temp = 287.9095
|
|
PotEng = -4038.4257 E_bond = 0.2688 E_angle = 3.2856
|
|
E_dihed = 2.3537 E_impro = 0.0000 E_vdwl = 800.1642
|
|
E_coul = 14615.3010 E_long = -19459.7990 Press = 274.0742
|
|
Volume = 11176.5361
|
|
SHAKE stats (type/ave/delta) on step 178000
|
|
2 1.08999 1.92941e-06
|
|
4 0.944994 0
|
|
5 0.999995 4.84827e-06
|
|
6 109.47 0.000488907
|
|
---------------- Step 178000 ----- CPU = 483.0960 (sec) ----------------
|
|
TotEng = -3362.4030 KinEng = 639.0824 Temp = 295.0443
|
|
PotEng = -4001.4854 E_bond = 0.3230 E_angle = 3.7547
|
|
E_dihed = 0.5351 E_impro = 0.0000 E_vdwl = 722.1814
|
|
E_coul = 14730.1628 E_long = -19458.4424 Press = -846.2395
|
|
Volume = 11041.5422
|
|
SHAKE stats (type/ave/delta) on step 179000
|
|
2 1.09013 5.80762e-08
|
|
4 0.94511 0
|
|
5 1.00012 3.58809e-06
|
|
6 109.47 0.000339472
|
|
---------------- Step 179000 ----- CPU = 486.0960 (sec) ----------------
|
|
TotEng = -3387.6000 KinEng = 640.7062 Temp = 295.7940
|
|
PotEng = -4028.3063 E_bond = 0.8249 E_angle = 3.1503
|
|
E_dihed = 1.7322 E_impro = 0.0000 E_vdwl = 770.1569
|
|
E_coul = 14654.4759 E_long = -19458.6465 Press = -70.2032
|
|
Volume = 10967.1974
|
|
SHAKE stats (type/ave/delta) on step 180000
|
|
2 1.08997 1.7081e-06
|
|
4 0.944978 0
|
|
5 0.999977 9.59305e-06
|
|
6 109.47 0.000773202
|
|
---------------- Step 180000 ----- CPU = 488.9662 (sec) ----------------
|
|
TotEng = -3390.1795 KinEng = 652.2288 Temp = 301.1136
|
|
PotEng = -4042.4082 E_bond = 0.8166 E_angle = 4.4020
|
|
E_dihed = 0.3680 E_impro = 0.0000 E_vdwl = 800.0310
|
|
E_coul = 14612.0365 E_long = -19460.0623 Press = 809.1873
|
|
Volume = 10871.4382
|
|
SHAKE stats (type/ave/delta) on step 181000
|
|
2 1.08997 1.91639e-07
|
|
4 0.944976 0
|
|
5 0.999976 4.8419e-06
|
|
6 109.47 0.000388041
|
|
---------------- Step 181000 ----- CPU = 491.8353 (sec) ----------------
|
|
TotEng = -3403.2000 KinEng = 644.6851 Temp = 297.6310
|
|
PotEng = -4047.8852 E_bond = 0.3166 E_angle = 3.1032
|
|
E_dihed = 0.8693 E_impro = 0.0000 E_vdwl = 796.7703
|
|
E_coul = 14609.3837 E_long = -19458.3283 Press = 219.2020
|
|
Volume = 11160.7988
|
|
SHAKE stats (type/ave/delta) on step 182000
|
|
2 1.09001 7.58619e-08
|
|
4 0.945008 0
|
|
5 1.00001 3.81807e-06
|
|
6 109.47 0.000383771
|
|
---------------- Step 182000 ----- CPU = 494.7437 (sec) ----------------
|
|
TotEng = -3393.3734 KinEng = 634.5455 Temp = 292.9498
|
|
PotEng = -4027.9190 E_bond = 1.6727 E_angle = 1.8484
|
|
E_dihed = 0.9728 E_impro = 0.0000 E_vdwl = 789.2256
|
|
E_coul = 14636.9799 E_long = -19458.6183 Press = 640.8374
|
|
Volume = 10833.9048
|
|
SHAKE stats (type/ave/delta) on step 183000
|
|
2 1.09019 1.38671e-06
|
|
4 0.945168 0
|
|
5 1.00018 6.6883e-06
|
|
6 109.47 0.000682941
|
|
---------------- Step 183000 ----- CPU = 497.5807 (sec) ----------------
|
|
TotEng = -3379.8031 KinEng = 676.1199 Temp = 312.1434
|
|
PotEng = -4055.9230 E_bond = 0.1525 E_angle = 2.1917
|
|
E_dihed = 0.6853 E_impro = 0.0000 E_vdwl = 738.1735
|
|
E_coul = 14662.2298 E_long = -19459.3559 Press = -675.0467
|
|
Volume = 11017.9663
|
|
SHAKE stats (type/ave/delta) on step 184000
|
|
2 1.08998 5.61132e-07
|
|
4 0.944986 0
|
|
5 0.999985 5.1441e-06
|
|
6 109.47 0.000488081
|
|
---------------- Step 184000 ----- CPU = 500.5051 (sec) ----------------
|
|
TotEng = -3428.0262 KinEng = 656.0106 Temp = 302.8596
|
|
PotEng = -4084.0368 E_bond = 0.1507 E_angle = 1.1329
|
|
E_dihed = 0.9198 E_impro = 0.0000 E_vdwl = 759.3011
|
|
E_coul = 14615.3648 E_long = -19460.9062 Press = -329.7866
|
|
Volume = 10755.2620
|
|
SHAKE stats (type/ave/delta) on step 185000
|
|
2 1.09004 1.23635e-06
|
|
4 0.945037 0
|
|
5 1.00004 9.03294e-06
|
|
6 109.47 0.000924685
|
|
---------------- Step 185000 ----- CPU = 503.3533 (sec) ----------------
|
|
TotEng = -3386.1549 KinEng = 625.7773 Temp = 288.9018
|
|
PotEng = -4011.9322 E_bond = 0.0663 E_angle = 2.4660
|
|
E_dihed = 0.1391 E_impro = 0.0000 E_vdwl = 790.1772
|
|
E_coul = 14652.6469 E_long = -19457.4278 Press = 519.2247
|
|
Volume = 10902.5193
|
|
SHAKE stats (type/ave/delta) on step 186000
|
|
2 1.0901 1.69927e-07
|
|
4 0.94509 0
|
|
5 1.0001 3.51708e-06
|
|
6 109.47 0.000384607
|
|
---------------- Step 186000 ----- CPU = 506.1682 (sec) ----------------
|
|
TotEng = -3292.5670 KinEng = 659.1161 Temp = 304.2933
|
|
PotEng = -3951.6831 E_bond = 0.5038 E_angle = 2.7354
|
|
E_dihed = 1.9774 E_impro = 0.0000 E_vdwl = 679.5818
|
|
E_coul = 14822.9657 E_long = -19459.4471 Press = -1235.6294
|
|
Volume = 11188.8695
|
|
SHAKE stats (type/ave/delta) on step 187000
|
|
2 1.08984 1.5263e-06
|
|
4 0.944858 6.66134e-16
|
|
5 0.999852 1.06847e-05
|
|
6 109.47 0.00103209
|
|
---------------- Step 187000 ----- CPU = 509.0191 (sec) ----------------
|
|
TotEng = -3392.7115 KinEng = 659.3216 Temp = 304.3882
|
|
PotEng = -4052.0330 E_bond = 0.4303 E_angle = 4.7803
|
|
E_dihed = 3.4023 E_impro = 0.0000 E_vdwl = 819.1488
|
|
E_coul = 14578.7802 E_long = -19458.5749 Press = 662.8410
|
|
Volume = 10991.1529
|
|
SHAKE stats (type/ave/delta) on step 188000
|
|
2 1.09006 2.42696e-06
|
|
4 0.945048 0
|
|
5 1.00005 8.85107e-06
|
|
6 109.47 0.00091456
|
|
---------------- Step 188000 ----- CPU = 511.9809 (sec) ----------------
|
|
TotEng = -3346.7194 KinEng = 636.7620 Temp = 293.9731
|
|
PotEng = -3983.4814 E_bond = 0.4150 E_angle = 2.6654
|
|
E_dihed = 1.8234 E_impro = 0.0000 E_vdwl = 765.6696
|
|
E_coul = 14705.4106 E_long = -19459.4655 Press = 601.0924
|
|
Volume = 10916.9613
|
|
SHAKE stats (type/ave/delta) on step 189000
|
|
2 1.09002 1.40774e-07
|
|
4 0.945021 0
|
|
5 1.00002 5.30675e-06
|
|
6 109.47 0.000430727
|
|
---------------- Step 189000 ----- CPU = 514.9147 (sec) ----------------
|
|
TotEng = -3412.6425 KinEng = 620.6166 Temp = 286.5193
|
|
PotEng = -4033.2590 E_bond = 1.1649 E_angle = 3.5453
|
|
E_dihed = 0.5162 E_impro = 0.0000 E_vdwl = 746.1472
|
|
E_coul = 14673.8993 E_long = -19458.5321 Press = -438.2713
|
|
Volume = 10845.5740
|
|
SHAKE stats (type/ave/delta) on step 190000
|
|
2 1.08994 1.69763e-06
|
|
4 0.944945 0
|
|
5 0.999943 7.82275e-06
|
|
6 109.47 0.000865487
|
|
---------------- Step 190000 ----- CPU = 517.7559 (sec) ----------------
|
|
TotEng = -3417.8160 KinEng = 630.0876 Temp = 290.8917
|
|
PotEng = -4047.9036 E_bond = 0.1633 E_angle = 3.0480
|
|
E_dihed = 0.0980 E_impro = 0.0000 E_vdwl = 773.7939
|
|
E_coul = 14634.8538 E_long = -19459.8606 Press = -40.3336
|
|
Volume = 10860.7767
|
|
SHAKE stats (type/ave/delta) on step 191000
|
|
2 1.09002 1.02061e-06
|
|
4 0.945016 0
|
|
5 1.00002 5.12875e-06
|
|
6 109.47 0.000527182
|
|
---------------- Step 191000 ----- CPU = 520.7277 (sec) ----------------
|
|
TotEng = -3395.2827 KinEng = 653.8014 Temp = 301.8396
|
|
PotEng = -4049.0841 E_bond = 0.0274 E_angle = 3.4096
|
|
E_dihed = 1.4733 E_impro = 0.0000 E_vdwl = 709.1326
|
|
E_coul = 14698.0104 E_long = -19461.1374 Press = -1441.6131
|
|
Volume = 10959.4672
|
|
SHAKE stats (type/ave/delta) on step 192000
|
|
2 1.09006 1.25225e-06
|
|
4 0.945053 0
|
|
5 1.00006 7.49549e-06
|
|
6 109.47 0.000534165
|
|
---------------- Step 192000 ----- CPU = 523.5951 (sec) ----------------
|
|
TotEng = -3387.2793 KinEng = 657.8198 Temp = 303.6948
|
|
PotEng = -4045.0991 E_bond = 1.5448 E_angle = 2.0383
|
|
E_dihed = 0.6696 E_impro = 0.0000 E_vdwl = 766.0695
|
|
E_coul = 14644.6857 E_long = -19460.1070 Press = 152.2151
|
|
Volume = 10837.9514
|
|
SHAKE stats (type/ave/delta) on step 193000
|
|
2 1.09009 1.63778e-06
|
|
4 0.94508 0
|
|
5 1.00009 6.25176e-06
|
|
6 109.47 0.000489956
|
|
---------------- Step 193000 ----- CPU = 526.5141 (sec) ----------------
|
|
TotEng = -3387.9505 KinEng = 653.3738 Temp = 301.6422
|
|
PotEng = -4041.3242 E_bond = 0.2545 E_angle = 2.2588
|
|
E_dihed = 1.1720 E_impro = 0.0000 E_vdwl = 728.7280
|
|
E_coul = 14682.9233 E_long = -19456.6609 Press = -291.9944
|
|
Volume = 10749.6380
|
|
SHAKE stats (type/ave/delta) on step 194000
|
|
2 1.09007 3.05483e-06
|
|
4 0.94506 0
|
|
5 1.00006 7.74286e-06
|
|
6 109.47 0.000623055
|
|
---------------- Step 194000 ----- CPU = 529.4024 (sec) ----------------
|
|
TotEng = -3302.3436 KinEng = 658.2621 Temp = 303.8990
|
|
PotEng = -3960.6057 E_bond = 0.6391 E_angle = 3.3090
|
|
E_dihed = 0.1508 E_impro = 0.0000 E_vdwl = 696.9199
|
|
E_coul = 14796.4695 E_long = -19458.0940 Press = -667.9391
|
|
Volume = 10815.4288
|
|
SHAKE stats (type/ave/delta) on step 195000
|
|
2 1.08999 7.02981e-07
|
|
4 0.944991 0
|
|
5 0.999991 4.21187e-06
|
|
6 109.47 0.000461249
|
|
---------------- Step 195000 ----- CPU = 532.2690 (sec) ----------------
|
|
TotEng = -3290.1191 KinEng = 656.8624 Temp = 303.2528
|
|
PotEng = -3946.9815 E_bond = 0.6619 E_angle = 2.8609
|
|
E_dihed = 0.8783 E_impro = 0.0000 E_vdwl = 698.6491
|
|
E_coul = 14810.0406 E_long = -19460.0723 Press = -1011.4882
|
|
Volume = 11344.5619
|
|
SHAKE stats (type/ave/delta) on step 196000
|
|
2 1.09009 3.37905e-07
|
|
4 0.945079 0
|
|
5 1.00008 4.30135e-06
|
|
6 109.47 0.000399243
|
|
---------------- Step 196000 ----- CPU = 535.1300 (sec) ----------------
|
|
TotEng = -3418.9473 KinEng = 632.5817 Temp = 292.0432
|
|
PotEng = -4051.5290 E_bond = 1.0356 E_angle = 3.2413
|
|
E_dihed = 0.1203 E_impro = 0.0000 E_vdwl = 807.5582
|
|
E_coul = 14595.5128 E_long = -19458.9972 Press = 648.0350
|
|
Volume = 10798.1933
|
|
SHAKE stats (type/ave/delta) on step 197000
|
|
2 1.09009 1.05928e-07
|
|
4 0.945077 0
|
|
5 1.00008 3.44408e-06
|
|
6 109.47 0.000360129
|
|
---------------- Step 197000 ----- CPU = 538.0433 (sec) ----------------
|
|
TotEng = -3344.0022 KinEng = 681.7051 Temp = 314.7219
|
|
PotEng = -4025.7072 E_bond = 0.0858 E_angle = 2.7816
|
|
E_dihed = 0.5267 E_impro = 0.0000 E_vdwl = 788.3437
|
|
E_coul = 14642.2164 E_long = -19459.6614 Press = 284.1911
|
|
Volume = 11124.7803
|
|
SHAKE stats (type/ave/delta) on step 198000
|
|
2 1.08995 9.66334e-07
|
|
4 0.944955 0
|
|
5 0.999952 7.10471e-06
|
|
6 109.47 0.000697761
|
|
---------------- Step 198000 ----- CPU = 540.9814 (sec) ----------------
|
|
TotEng = -3362.6360 KinEng = 660.0432 Temp = 304.7213
|
|
PotEng = -4022.6792 E_bond = 0.6091 E_angle = 1.7618
|
|
E_dihed = 0.3758 E_impro = 0.0000 E_vdwl = 741.9640
|
|
E_coul = 14690.9194 E_long = -19458.3092 Press = -408.4661
|
|
Volume = 10912.4019
|
|
SHAKE stats (type/ave/delta) on step 199000
|
|
2 1.09006 5.10502e-07
|
|
4 0.94505 0
|
|
5 1.00005 5.69278e-06
|
|
6 109.47 0.000507024
|
|
---------------- Step 199000 ----- CPU = 543.8190 (sec) ----------------
|
|
TotEng = -3400.4143 KinEng = 629.2157 Temp = 290.4892
|
|
PotEng = -4029.6301 E_bond = 0.0620 E_angle = 3.1092
|
|
E_dihed = 0.9791 E_impro = 0.0000 E_vdwl = 800.3738
|
|
E_coul = 14625.7561 E_long = -19459.9103 Press = 256.1492
|
|
Volume = 11151.6821
|
|
SHAKE stats (type/ave/delta) on step 200000
|
|
2 1.08997 2.92252e-06
|
|
4 0.944975 0
|
|
5 0.999975 1.64273e-05
|
|
6 109.47 0.00168473
|
|
---------------- Step 200000 ----- CPU = 546.7019 (sec) ----------------
|
|
TotEng = -3385.6784 KinEng = 649.4002 Temp = 299.8077
|
|
PotEng = -4035.0785 E_bond = 1.0174 E_angle = 2.2324
|
|
E_dihed = 0.3367 E_impro = 0.0000 E_vdwl = 769.1386
|
|
E_coul = 14653.2430 E_long = -19461.0466 Press = 94.3847
|
|
Volume = 10898.4988
|
|
SHAKE stats (type/ave/delta) on step 201000
|
|
2 1.09004 7.53478e-07
|
|
4 0.945035 0
|
|
5 1.00004 5.14294e-06
|
|
6 109.47 0.000371104
|
|
---------------- Step 201000 ----- CPU = 549.7059 (sec) ----------------
|
|
TotEng = -3404.6124 KinEng = 645.1091 Temp = 297.8267
|
|
PotEng = -4049.7215 E_bond = 0.0101 E_angle = 3.7739
|
|
E_dihed = 1.3747 E_impro = 0.0000 E_vdwl = 781.5914
|
|
E_coul = 14622.9965 E_long = -19459.4682 Press = 124.8549
|
|
Volume = 10876.5839
|
|
SHAKE stats (type/ave/delta) on step 202000
|
|
2 1.09003 3.75903e-07
|
|
4 0.945025 0
|
|
5 1.00003 4.32677e-06
|
|
6 109.47 0.000421092
|
|
---------------- Step 202000 ----- CPU = 552.7276 (sec) ----------------
|
|
TotEng = -3407.3310 KinEng = 636.2218 Temp = 293.7237
|
|
PotEng = -4043.5528 E_bond = 0.0400 E_angle = 2.3229
|
|
E_dihed = 0.3705 E_impro = 0.0000 E_vdwl = 740.7393
|
|
E_coul = 14673.4714 E_long = -19460.4970 Press = -747.7678
|
|
Volume = 10947.2159
|
|
SHAKE stats (type/ave/delta) on step 203000
|
|
2 1.08999 3.4359e-07
|
|
4 0.944991 0
|
|
5 0.999992 4.89384e-06
|
|
6 109.47 0.000358298
|
|
---------------- Step 203000 ----- CPU = 555.5628 (sec) ----------------
|
|
TotEng = -3343.0954 KinEng = 664.2807 Temp = 306.6776
|
|
PotEng = -4007.3761 E_bond = 0.1939 E_angle = 2.7949
|
|
E_dihed = 0.1248 E_impro = 0.0000 E_vdwl = 774.3552
|
|
E_coul = 14675.9417 E_long = -19460.7866 Press = 294.7674
|
|
Volume = 10984.8229
|
|
SHAKE stats (type/ave/delta) on step 204000
|
|
2 1.09 1.99923e-07
|
|
4 0.944998 0
|
|
5 0.999999 4.52082e-06
|
|
6 109.47 0.000380895
|
|
---------------- Step 204000 ----- CPU = 558.4328 (sec) ----------------
|
|
TotEng = -3397.5580 KinEng = 663.7265 Temp = 306.4218
|
|
PotEng = -4061.2845 E_bond = 0.2672 E_angle = 4.6545
|
|
E_dihed = 0.8573 E_impro = 0.0000 E_vdwl = 799.7168
|
|
E_coul = 14588.0090 E_long = -19454.7893 Press = 234.9510
|
|
Volume = 11051.1062
|
|
SHAKE stats (type/ave/delta) on step 205000
|
|
2 1.08995 1.77426e-07
|
|
4 0.944957 0
|
|
5 0.999955 4.19462e-06
|
|
6 109.47 0.000378392
|
|
---------------- Step 205000 ----- CPU = 561.3302 (sec) ----------------
|
|
TotEng = -3394.1000 KinEng = 634.1772 Temp = 292.7798
|
|
PotEng = -4028.2772 E_bond = 0.2967 E_angle = 2.0040
|
|
E_dihed = 0.1705 E_impro = 0.0000 E_vdwl = 802.0532
|
|
E_coul = 14624.3435 E_long = -19457.1451 Press = 662.6146
|
|
Volume = 10900.3056
|
|
SHAKE stats (type/ave/delta) on step 206000
|
|
2 1.08992 6.0567e-07
|
|
4 0.944929 0
|
|
5 0.999925 8.54573e-06
|
|
6 109.47 0.000695662
|
|
---------------- Step 206000 ----- CPU = 564.1806 (sec) ----------------
|
|
TotEng = -3415.7989 KinEng = 640.4835 Temp = 295.6912
|
|
PotEng = -4056.2824 E_bond = 0.7549 E_angle = 5.2896
|
|
E_dihed = 0.2585 E_impro = 0.0000 E_vdwl = 744.2845
|
|
E_coul = 14654.2329 E_long = -19461.1028 Press = -1015.8758
|
|
Volume = 11168.7788
|
|
SHAKE stats (type/ave/delta) on step 207000
|
|
2 1.09001 2.86681e-06
|
|
4 0.945011 0
|
|
5 1.00001 1.14407e-05
|
|
6 109.47 0.000886968
|
|
---------------- Step 207000 ----- CPU = 567.1293 (sec) ----------------
|
|
TotEng = -3363.3976 KinEng = 668.1823 Temp = 308.4789
|
|
PotEng = -4031.5799 E_bond = 0.0876 E_angle = 1.3337
|
|
E_dihed = 1.3494 E_impro = 0.0000 E_vdwl = 778.9117
|
|
E_coul = 14645.0143 E_long = -19458.2766 Press = 385.8809
|
|
Volume = 10993.2517
|
|
SHAKE stats (type/ave/delta) on step 208000
|
|
2 1.08995 9.17371e-07
|
|
4 0.944953 0
|
|
5 0.999952 4.94714e-06
|
|
6 109.47 0.000465036
|
|
---------------- Step 208000 ----- CPU = 570.0705 (sec) ----------------
|
|
TotEng = -3353.9873 KinEng = 643.5489 Temp = 297.1064
|
|
PotEng = -3997.5361 E_bond = 0.4835 E_angle = 5.3239
|
|
E_dihed = 0.2264 E_impro = 0.0000 E_vdwl = 746.2455
|
|
E_coul = 14709.9435 E_long = -19459.7589 Press = -467.3970
|
|
Volume = 11118.2220
|
|
SHAKE stats (type/ave/delta) on step 209000
|
|
2 1.08994 2.27645e-07
|
|
4 0.944947 0
|
|
5 0.999945 4.56632e-06
|
|
6 109.47 0.00043758
|
|
---------------- Step 209000 ----- CPU = 572.9830 (sec) ----------------
|
|
TotEng = -3425.8821 KinEng = 628.5473 Temp = 290.1806
|
|
PotEng = -4054.4294 E_bond = 1.2541 E_angle = 3.1635
|
|
E_dihed = 0.2162 E_impro = 0.0000 E_vdwl = 821.3646
|
|
E_coul = 14578.1084 E_long = -19458.5362 Press = 1400.6956
|
|
Volume = 10532.3028
|
|
SHAKE stats (type/ave/delta) on step 210000
|
|
2 1.09004 1.98475e-06
|
|
4 0.945036 0
|
|
5 1.00004 1.31373e-05
|
|
6 109.47 0.00103721
|
|
---------------- Step 210000 ----- CPU = 575.8512 (sec) ----------------
|
|
TotEng = -3394.2950 KinEng = 689.1300 Temp = 318.1498
|
|
PotEng = -4083.4250 E_bond = 0.2987 E_angle = 4.0463
|
|
E_dihed = 0.1167 E_impro = 0.0000 E_vdwl = 786.7796
|
|
E_coul = 14585.9331 E_long = -19460.5994 Press = 422.4955
|
|
Volume = 10732.6754
|
|
SHAKE stats (type/ave/delta) on step 211000
|
|
2 1.08994 3.30614e-07
|
|
4 0.94495 0
|
|
5 0.999947 4.2767e-06
|
|
6 109.47 0.000358131
|
|
---------------- Step 211000 ----- CPU = 578.7337 (sec) ----------------
|
|
TotEng = -3350.3318 KinEng = 661.2270 Temp = 305.2678
|
|
PotEng = -4011.5589 E_bond = 0.4606 E_angle = 2.8306
|
|
E_dihed = 1.0930 E_impro = 0.0000 E_vdwl = 778.3254
|
|
E_coul = 14667.2987 E_long = -19461.5673 Press = 140.6661
|
|
Volume = 10947.0062
|
|
SHAKE stats (type/ave/delta) on step 212000
|
|
2 1.08997 2.65038e-06
|
|
4 0.944972 0
|
|
5 0.999971 8.06909e-06
|
|
6 109.47 0.000795902
|
|
---------------- Step 212000 ----- CPU = 581.7227 (sec) ----------------
|
|
TotEng = -3414.7018 KinEng = 640.9378 Temp = 295.9009
|
|
PotEng = -4055.6396 E_bond = 0.5656 E_angle = 1.3222
|
|
E_dihed = 0.4939 E_impro = 0.0000 E_vdwl = 835.4211
|
|
E_coul = 14566.1170 E_long = -19459.5594 Press = 1255.1825
|
|
Volume = 10905.0925
|
|
SHAKE stats (type/ave/delta) on step 213000
|
|
2 1.09005 8.43159e-07
|
|
4 0.945045 0
|
|
5 1.00005 1.00085e-05
|
|
6 109.47 0.000631758
|
|
---------------- Step 213000 ----- CPU = 584.5095 (sec) ----------------
|
|
TotEng = -3385.7545 KinEng = 648.6643 Temp = 299.4680
|
|
PotEng = -4034.4188 E_bond = 0.0891 E_angle = 6.6945
|
|
E_dihed = 0.1547 E_impro = 0.0000 E_vdwl = 779.9288
|
|
E_coul = 14635.9489 E_long = -19457.2347 Press = 113.7676
|
|
Volume = 10965.0923
|
|
SHAKE stats (type/ave/delta) on step 214000
|
|
2 1.09007 6.72246e-07
|
|
4 0.945062 0
|
|
5 1.00007 8.31148e-06
|
|
6 109.47 0.000726065
|
|
---------------- Step 214000 ----- CPU = 587.2099 (sec) ----------------
|
|
TotEng = -3425.1897 KinEng = 659.4864 Temp = 304.4642
|
|
PotEng = -4084.6761 E_bond = 0.1088 E_angle = 4.0652
|
|
E_dihed = 0.2455 E_impro = 0.0000 E_vdwl = 851.0412
|
|
E_coul = 14518.8620 E_long = -19458.9987 Press = 1145.7078
|
|
Volume = 11032.8647
|
|
SHAKE stats (type/ave/delta) on step 215000
|
|
2 1.08999 4.24432e-07
|
|
4 0.944987 0
|
|
5 0.999987 4.10508e-06
|
|
6 109.47 0.000392625
|
|
---------------- Step 215000 ----- CPU = 589.9800 (sec) ----------------
|
|
TotEng = -3327.7673 KinEng = 659.9487 Temp = 304.6777
|
|
PotEng = -3987.7161 E_bond = 0.2190 E_angle = 4.1732
|
|
E_dihed = 0.5265 E_impro = 0.0000 E_vdwl = 756.9385
|
|
E_coul = 14707.8511 E_long = -19457.4244 Press = 176.1796
|
|
Volume = 10991.7868
|
|
SHAKE stats (type/ave/delta) on step 216000
|
|
2 1.09005 3.45156e-06
|
|
4 0.945047 0
|
|
5 1.00005 9.01241e-06
|
|
6 109.47 0.00100723
|
|
---------------- Step 216000 ----- CPU = 592.6591 (sec) ----------------
|
|
TotEng = -3425.6797 KinEng = 625.7368 Temp = 288.8831
|
|
PotEng = -4051.4165 E_bond = 0.3513 E_angle = 3.2554
|
|
E_dihed = 0.1150 E_impro = 0.0000 E_vdwl = 793.0894
|
|
E_coul = 14611.4728 E_long = -19459.7005 Press = 130.6747
|
|
Volume = 10963.1356
|
|
SHAKE stats (type/ave/delta) on step 217000
|
|
2 1.0899 3.12046e-07
|
|
4 0.944914 0
|
|
5 0.99991 5.35406e-06
|
|
6 109.47 0.00046295
|
|
---------------- Step 217000 ----- CPU = 595.3590 (sec) ----------------
|
|
TotEng = -3394.3192 KinEng = 659.9097 Temp = 304.6597
|
|
PotEng = -4054.2289 E_bond = 0.1880 E_angle = 3.0353
|
|
E_dihed = 0.9759 E_impro = 0.0000 E_vdwl = 799.8853
|
|
E_coul = 14599.7759 E_long = -19458.0893 Press = 364.1367
|
|
Volume = 11021.5138
|
|
SHAKE stats (type/ave/delta) on step 218000
|
|
2 1.08997 2.35709e-07
|
|
4 0.944976 0
|
|
5 0.999975 4.85283e-06
|
|
6 109.47 0.000418276
|
|
---------------- Step 218000 ----- CPU = 598.0469 (sec) ----------------
|
|
TotEng = -3329.2265 KinEng = 649.8518 Temp = 300.0163
|
|
PotEng = -3979.0782 E_bond = 0.3751 E_angle = 3.3746
|
|
E_dihed = 0.3020 E_impro = 0.0000 E_vdwl = 750.5984
|
|
E_coul = 14723.8907 E_long = -19457.6191 Press = 331.6604
|
|
Volume = 10870.8296
|
|
SHAKE stats (type/ave/delta) on step 219000
|
|
2 1.09002 2.75258e-07
|
|
4 0.945013 0
|
|
5 1.00002 4.36587e-06
|
|
6 109.47 0.000430968
|
|
---------------- Step 219000 ----- CPU = 600.8047 (sec) ----------------
|
|
TotEng = -3419.8841 KinEng = 647.6225 Temp = 298.9871
|
|
PotEng = -4067.5066 E_bond = 0.4614 E_angle = 4.5907
|
|
E_dihed = 0.5066 E_impro = 0.0000 E_vdwl = 817.0505
|
|
E_coul = 14568.7111 E_long = -19458.8269 Press = 634.0428
|
|
Volume = 11005.0530
|
|
SHAKE stats (type/ave/delta) on step 220000
|
|
2 1.08999 1.94386e-07
|
|
4 0.944994 0
|
|
5 0.999995 3.88209e-06
|
|
6 109.47 0.000351109
|
|
---------------- Step 220000 ----- CPU = 603.5019 (sec) ----------------
|
|
TotEng = -3428.4133 KinEng = 591.6126 Temp = 273.1290
|
|
PotEng = -4020.0259 E_bond = 0.6257 E_angle = 1.8848
|
|
E_dihed = 0.7423 E_impro = 0.0000 E_vdwl = 715.8227
|
|
E_coul = 14718.6594 E_long = -19457.7607 Press = -1123.2735
|
|
Volume = 11066.9072
|
|
SHAKE stats (type/ave/delta) on step 221000
|
|
2 1.09008 1.68589e-06
|
|
4 0.945069 0
|
|
5 1.00007 7.44279e-06
|
|
6 109.47 0.000667545
|
|
---------------- Step 221000 ----- CPU = 606.3943 (sec) ----------------
|
|
TotEng = -3392.8155 KinEng = 638.5007 Temp = 294.7758
|
|
PotEng = -4031.3161 E_bond = 2.1748 E_angle = 2.6676
|
|
E_dihed = 0.0605 E_impro = 0.0000 E_vdwl = 774.8507
|
|
E_coul = 14649.5929 E_long = -19460.6626 Press = 66.0962
|
|
Volume = 10962.3029
|
|
SHAKE stats (type/ave/delta) on step 222000
|
|
2 1.08992 1.5137e-06
|
|
4 0.944932 0
|
|
5 0.999929 5.38712e-06
|
|
6 109.47 0.000576722
|
|
---------------- Step 222000 ----- CPU = 609.2516 (sec) ----------------
|
|
TotEng = -3425.3465 KinEng = 589.9124 Temp = 272.3441
|
|
PotEng = -4015.2589 E_bond = 0.4724 E_angle = 2.0539
|
|
E_dihed = 3.2460 E_impro = 0.0000 E_vdwl = 731.4686
|
|
E_coul = 14707.9588 E_long = -19460.4586 Press = -1129.3419
|
|
Volume = 11297.0481
|
|
SHAKE stats (type/ave/delta) on step 223000
|
|
2 1.08996 1.41118e-06
|
|
4 0.944967 0
|
|
5 0.999966 5.35511e-06
|
|
6 109.47 0.000439631
|
|
---------------- Step 223000 ----- CPU = 612.0323 (sec) ----------------
|
|
TotEng = -3402.6147 KinEng = 628.4854 Temp = 290.1521
|
|
PotEng = -4031.1001 E_bond = 0.0451 E_angle = 3.9913
|
|
E_dihed = 0.2312 E_impro = 0.0000 E_vdwl = 781.3813
|
|
E_coul = 14642.4901 E_long = -19459.2393 Press = 291.9202
|
|
Volume = 10901.7019
|
|
SHAKE stats (type/ave/delta) on step 224000
|
|
2 1.08991 1.88858e-07
|
|
4 0.944922 0
|
|
5 0.999919 3.87877e-06
|
|
6 109.47 0.000367156
|
|
---------------- Step 224000 ----- CPU = 614.7583 (sec) ----------------
|
|
TotEng = -3345.0349 KinEng = 661.8292 Temp = 305.5458
|
|
PotEng = -4006.8641 E_bond = 0.6157 E_angle = 5.2709
|
|
E_dihed = 0.8887 E_impro = 0.0000 E_vdwl = 795.7278
|
|
E_coul = 14647.9570 E_long = -19457.3243 Press = 426.8377
|
|
Volume = 11050.7751
|
|
SHAKE stats (type/ave/delta) on step 225000
|
|
2 1.08996 2.78683e-06
|
|
4 0.944967 0
|
|
5 0.999964 8.78687e-06
|
|
6 109.47 0.00100823
|
|
---------------- Step 225000 ----- CPU = 617.4566 (sec) ----------------
|
|
TotEng = -3313.6906 KinEng = 660.8554 Temp = 305.0963
|
|
PotEng = -3974.5460 E_bond = 0.6002 E_angle = 5.5074
|
|
E_dihed = 0.6081 E_impro = 0.0000 E_vdwl = 720.2693
|
|
E_coul = 14758.2814 E_long = -19459.8125 Press = -874.7626
|
|
Volume = 11310.3686
|
|
SHAKE stats (type/ave/delta) on step 226000
|
|
2 1.09003 4.47219e-07
|
|
4 0.945028 0
|
|
5 1.00003 5.63504e-06
|
|
6 109.47 0.000373029
|
|
---------------- Step 226000 ----- CPU = 620.2104 (sec) ----------------
|
|
TotEng = -3350.0834 KinEng = 651.5946 Temp = 300.8209
|
|
PotEng = -4001.6781 E_bond = 0.0685 E_angle = 2.3123
|
|
E_dihed = 0.4132 E_impro = 0.0000 E_vdwl = 780.6503
|
|
E_coul = 14672.4664 E_long = -19457.5888 Press = 558.0139
|
|
Volume = 10896.4138
|
|
SHAKE stats (type/ave/delta) on step 227000
|
|
2 1.08997 1.21699e-06
|
|
4 0.944972 0
|
|
5 0.999975 1.07225e-05
|
|
6 109.47 0.000891917
|
|
---------------- Step 227000 ----- CPU = 622.8756 (sec) ----------------
|
|
TotEng = -3333.9053 KinEng = 661.5838 Temp = 305.4325
|
|
PotEng = -3995.4891 E_bond = 1.2020 E_angle = 2.9656
|
|
E_dihed = 0.9499 E_impro = 0.0000 E_vdwl = 757.4512
|
|
E_coul = 14699.4147 E_long = -19457.4724 Press = -13.7284
|
|
Volume = 10945.4042
|
|
SHAKE stats (type/ave/delta) on step 228000
|
|
2 1.08991 1.37767e-07
|
|
4 0.944922 0
|
|
5 0.999919 3.91663e-06
|
|
6 109.47 0.000413399
|
|
---------------- Step 228000 ----- CPU = 625.5748 (sec) ----------------
|
|
TotEng = -3319.0296 KinEng = 670.5377 Temp = 309.5663
|
|
PotEng = -3989.5673 E_bond = 0.0309 E_angle = 3.8988
|
|
E_dihed = 1.5185 E_impro = 0.0000 E_vdwl = 774.2813
|
|
E_coul = 14690.1791 E_long = -19459.4758 Press = 296.6350
|
|
Volume = 11136.5404
|
|
SHAKE stats (type/ave/delta) on step 229000
|
|
2 1.09002 4.00388e-07
|
|
4 0.945021 0
|
|
5 1.00002 3.77824e-06
|
|
6 109.47 0.000363677
|
|
---------------- Step 229000 ----- CPU = 628.2215 (sec) ----------------
|
|
TotEng = -3319.2303 KinEng = 698.0292 Temp = 322.2582
|
|
PotEng = -4017.2595 E_bond = 0.5689 E_angle = 3.3897
|
|
E_dihed = 0.9797 E_impro = 0.0000 E_vdwl = 780.2166
|
|
E_coul = 14652.6294 E_long = -19455.0439 Press = 573.4829
|
|
Volume = 10861.9965
|
|
SHAKE stats (type/ave/delta) on step 230000
|
|
2 1.08989 4.00756e-07
|
|
4 0.944901 0
|
|
5 0.999896 5.67354e-06
|
|
6 109.47 0.000480169
|
|
---------------- Step 230000 ----- CPU = 630.8173 (sec) ----------------
|
|
TotEng = -3313.8361 KinEng = 642.6588 Temp = 296.6955
|
|
PotEng = -3956.4950 E_bond = 0.0134 E_angle = 4.2249
|
|
E_dihed = 1.6297 E_impro = 0.0000 E_vdwl = 789.2967
|
|
E_coul = 14707.1138 E_long = -19458.7735 Press = 1090.4813
|
|
Volume = 10885.8648
|
|
SHAKE stats (type/ave/delta) on step 231000
|
|
2 1.09016 3.64265e-06
|
|
4 0.945135 0
|
|
5 1.00014 7.41487e-06
|
|
6 109.47 0.000641479
|
|
---------------- Step 231000 ----- CPU = 633.4727 (sec) ----------------
|
|
TotEng = -3410.1807 KinEng = 635.0095 Temp = 293.1640
|
|
PotEng = -4045.1902 E_bond = 0.3167 E_angle = 2.3168
|
|
E_dihed = 0.6046 E_impro = 0.0000 E_vdwl = 785.4627
|
|
E_coul = 14626.7381 E_long = -19460.6291 Press = 87.7270
|
|
Volume = 11075.6237
|
|
SHAKE stats (type/ave/delta) on step 232000
|
|
2 1.08993 1.84166e-06
|
|
4 0.944937 0
|
|
5 0.999934 1.07087e-05
|
|
6 109.47 0.000838934
|
|
---------------- Step 232000 ----- CPU = 636.1405 (sec) ----------------
|
|
TotEng = -3355.2711 KinEng = 675.2598 Temp = 311.7464
|
|
PotEng = -4030.5309 E_bond = 0.8352 E_angle = 3.2486
|
|
E_dihed = 0.3975 E_impro = 0.0000 E_vdwl = 792.7358
|
|
E_coul = 14630.1990 E_long = -19457.9470 Press = 0.8895
|
|
Volume = 11068.9556
|
|
SHAKE stats (type/ave/delta) on step 233000
|
|
2 1.09003 4.44425e-07
|
|
4 0.945029 0
|
|
5 1.00003 5.12947e-06
|
|
6 109.47 0.000553892
|
|
---------------- Step 233000 ----- CPU = 638.7905 (sec) ----------------
|
|
TotEng = -3382.1316 KinEng = 652.1796 Temp = 301.0909
|
|
PotEng = -4034.3113 E_bond = 0.0342 E_angle = 5.7132
|
|
E_dihed = 0.0939 E_impro = 0.0000 E_vdwl = 838.0254
|
|
E_coul = 14582.4158 E_long = -19460.5937 Press = 1395.7755
|
|
Volume = 10959.6791
|
|
SHAKE stats (type/ave/delta) on step 234000
|
|
2 1.09003 1.40298e-06
|
|
4 0.945027 0
|
|
5 1.00003 7.13525e-06
|
|
6 109.47 0.000628362
|
|
---------------- Step 234000 ----- CPU = 641.4985 (sec) ----------------
|
|
TotEng = -3253.4114 KinEng = 686.8365 Temp = 317.0909
|
|
PotEng = -3940.2479 E_bond = 0.9292 E_angle = 2.7204
|
|
E_dihed = 0.1628 E_impro = 0.0000 E_vdwl = 732.8132
|
|
E_coul = 14781.5216 E_long = -19458.3950 Press = -278.7853
|
|
Volume = 11339.1638
|
|
SHAKE stats (type/ave/delta) on step 235000
|
|
2 1.08999 3.15258e-08
|
|
4 0.944992 0
|
|
5 0.999993 4.06474e-06
|
|
6 109.47 0.000339754
|
|
---------------- Step 235000 ----- CPU = 644.4482 (sec) ----------------
|
|
TotEng = -3372.4055 KinEng = 645.4599 Temp = 297.9887
|
|
PotEng = -4017.8654 E_bond = 0.2317 E_angle = 2.5506
|
|
E_dihed = 0.1655 E_impro = 0.0000 E_vdwl = 721.1417
|
|
E_coul = 14717.9721 E_long = -19459.9271 Press = -704.5003
|
|
Volume = 11077.5201
|
|
SHAKE stats (type/ave/delta) on step 236000
|
|
2 1.09003 7.18171e-07
|
|
4 0.945025 0
|
|
5 1.00003 4.56384e-06
|
|
6 109.47 0.000455633
|
|
---------------- Step 236000 ----- CPU = 647.2209 (sec) ----------------
|
|
TotEng = -3416.4741 KinEng = 638.5219 Temp = 294.7856
|
|
PotEng = -4054.9959 E_bond = 1.2990 E_angle = 2.9402
|
|
E_dihed = 0.9785 E_impro = 0.0000 E_vdwl = 754.8601
|
|
E_coul = 14643.8536 E_long = -19458.9274 Press = -682.7986
|
|
Volume = 11076.7645
|
|
SHAKE stats (type/ave/delta) on step 237000
|
|
2 1.09005 5.1642e-07
|
|
4 0.945046 0
|
|
5 1.00005 6.52795e-06
|
|
6 109.47 0.000537292
|
|
---------------- Step 237000 ----- CPU = 649.9715 (sec) ----------------
|
|
TotEng = -3369.2735 KinEng = 640.6519 Temp = 295.7690
|
|
PotEng = -4009.9254 E_bond = 0.1865 E_angle = 3.8510
|
|
E_dihed = 0.1135 E_impro = 0.0000 E_vdwl = 762.0140
|
|
E_coul = 14684.5307 E_long = -19460.6210 Press = 365.1973
|
|
Volume = 10811.3826
|
|
SHAKE stats (type/ave/delta) on step 238000
|
|
2 1.09004 1.20895e-06
|
|
4 0.945031 0
|
|
5 1.00003 8.33991e-06
|
|
6 109.47 0.000506633
|
|
---------------- Step 238000 ----- CPU = 652.6410 (sec) ----------------
|
|
TotEng = -3392.5222 KinEng = 629.1903 Temp = 290.4775
|
|
PotEng = -4021.7124 E_bond = 0.2936 E_angle = 5.0635
|
|
E_dihed = 0.2429 E_impro = 0.0000 E_vdwl = 741.4023
|
|
E_coul = 14690.6447 E_long = -19459.3594 Press = -799.6196
|
|
Volume = 11010.2537
|
|
SHAKE stats (type/ave/delta) on step 239000
|
|
2 1.08992 7.49274e-07
|
|
4 0.944926 0
|
|
5 0.999924 5.63412e-06
|
|
6 109.47 0.000497183
|
|
---------------- Step 239000 ----- CPU = 655.2737 (sec) ----------------
|
|
TotEng = -3440.6373 KinEng = 628.2293 Temp = 290.0338
|
|
PotEng = -4068.8666 E_bond = 0.9220 E_angle = 4.7351
|
|
E_dihed = 0.3994 E_impro = 0.0000 E_vdwl = 788.8089
|
|
E_coul = 14596.8611 E_long = -19460.5931 Press = 256.6902
|
|
Volume = 10740.8982
|
|
SHAKE stats (type/ave/delta) on step 240000
|
|
2 1.09006 1.66353e-06
|
|
4 0.945048 0
|
|
5 1.00005 1.0931e-05
|
|
6 109.47 0.000706268
|
|
---------------- Step 240000 ----- CPU = 657.9987 (sec) ----------------
|
|
TotEng = -3410.9459 KinEng = 662.0914 Temp = 305.6669
|
|
PotEng = -4073.0373 E_bond = 0.7397 E_angle = 3.6099
|
|
E_dihed = 0.1642 E_impro = 0.0000 E_vdwl = 761.9954
|
|
E_coul = 14619.1071 E_long = -19458.6535 Press = -259.4679
|
|
Volume = 10768.9917
|
|
SHAKE stats (type/ave/delta) on step 241000
|
|
2 1.09004 2.38557e-07
|
|
4 0.945032 2.77556e-15
|
|
5 1.00003 4.5982e-06
|
|
6 109.47 0.000385598
|
|
---------------- Step 241000 ----- CPU = 660.6457 (sec) ----------------
|
|
TotEng = -3425.5892 KinEng = 617.8241 Temp = 285.2301
|
|
PotEng = -4043.4134 E_bond = 0.7122 E_angle = 3.0630
|
|
E_dihed = 0.8897 E_impro = 0.0000 E_vdwl = 745.5112
|
|
E_coul = 14665.4112 E_long = -19459.0009 Press = -650.1808
|
|
Volume = 10969.9379
|
|
SHAKE stats (type/ave/delta) on step 242000
|
|
2 1.09005 1.61165e-06
|
|
4 0.945044 0
|
|
5 1.00005 1.2155e-05
|
|
6 109.47 0.000759791
|
|
---------------- Step 242000 ----- CPU = 663.3413 (sec) ----------------
|
|
TotEng = -3391.2075 KinEng = 632.9609 Temp = 292.2182
|
|
PotEng = -4024.1684 E_bond = 0.6165 E_angle = 1.8742
|
|
E_dihed = 2.7135 E_impro = 0.0000 E_vdwl = 799.4851
|
|
E_coul = 14631.7998 E_long = -19460.6575 Press = 687.3678
|
|
Volume = 10966.6901
|
|
SHAKE stats (type/ave/delta) on step 243000
|
|
2 1.09006 2.00745e-07
|
|
4 0.945053 0
|
|
5 1.00006 4.41261e-06
|
|
6 109.47 0.000418287
|
|
---------------- Step 243000 ----- CPU = 666.0788 (sec) ----------------
|
|
TotEng = -3366.4774 KinEng = 673.5065 Temp = 310.9369
|
|
PotEng = -4039.9839 E_bond = 0.4415 E_angle = 4.4638
|
|
E_dihed = 0.0769 E_impro = 0.0000 E_vdwl = 795.3913
|
|
E_coul = 14619.1563 E_long = -19459.5137 Press = 529.6850
|
|
Volume = 10902.1669
|
|
SHAKE stats (type/ave/delta) on step 244000
|
|
2 1.08994 3.23183e-07
|
|
4 0.944946 0
|
|
5 0.999943 5.07132e-06
|
|
6 109.47 0.000525865
|
|
---------------- Step 244000 ----- CPU = 668.8868 (sec) ----------------
|
|
TotEng = -3391.6723 KinEng = 653.8859 Temp = 301.8787
|
|
PotEng = -4045.5582 E_bond = 0.2428 E_angle = 5.9370
|
|
E_dihed = 0.3528 E_impro = 0.0000 E_vdwl = 727.5799
|
|
E_coul = 14680.8564 E_long = -19460.5271 Press = -1135.4131
|
|
Volume = 11001.8153
|
|
SHAKE stats (type/ave/delta) on step 245000
|
|
2 1.08998 2.11476e-06
|
|
4 0.944983 0
|
|
5 0.999983 7.90204e-06
|
|
6 109.47 0.000604389
|
|
---------------- Step 245000 ----- CPU = 671.7857 (sec) ----------------
|
|
TotEng = -3320.1309 KinEng = 680.1181 Temp = 313.9893
|
|
PotEng = -4000.2490 E_bond = 0.4469 E_angle = 6.3338
|
|
E_dihed = 0.2135 E_impro = 0.0000 E_vdwl = 751.1321
|
|
E_coul = 14701.3774 E_long = -19459.7526 Press = 189.3832
|
|
Volume = 10884.8358
|
|
SHAKE stats (type/ave/delta) on step 246000
|
|
2 1.09006 1.13475e-06
|
|
4 0.945051 0
|
|
5 1.00006 5.51381e-06
|
|
6 109.47 0.000512036
|
|
---------------- Step 246000 ----- CPU = 674.5452 (sec) ----------------
|
|
TotEng = -3405.5556 KinEng = 611.6712 Temp = 282.3895
|
|
PotEng = -4017.2268 E_bond = 0.7985 E_angle = 3.3254
|
|
E_dihed = 2.8394 E_impro = 0.0000 E_vdwl = 730.6751
|
|
E_coul = 14703.0378 E_long = -19457.9030 Press = -581.1984
|
|
Volume = 10902.7769
|
|
SHAKE stats (type/ave/delta) on step 247000
|
|
2 1.08996 2.45147e-06
|
|
4 0.944964 0
|
|
5 0.999963 1.06365e-05
|
|
6 109.47 0.00108375
|
|
---------------- Step 247000 ----- CPU = 677.2383 (sec) ----------------
|
|
TotEng = -3387.5931 KinEng = 689.1481 Temp = 318.1581
|
|
PotEng = -4076.7411 E_bond = 0.1297 E_angle = 6.0561
|
|
E_dihed = 0.1136 E_impro = 0.0000 E_vdwl = 787.4016
|
|
E_coul = 14589.3818 E_long = -19459.8240 Press = 311.6778
|
|
Volume = 10770.9015
|
|
SHAKE stats (type/ave/delta) on step 248000
|
|
2 1.08989 3.5302e-06
|
|
4 0.944903 0
|
|
5 0.9999 8.0517e-06
|
|
6 109.47 0.00106354
|
|
---------------- Step 248000 ----- CPU = 679.9525 (sec) ----------------
|
|
TotEng = -3421.6741 KinEng = 663.5821 Temp = 306.3551
|
|
PotEng = -4085.2563 E_bond = 0.1242 E_angle = 4.0430
|
|
E_dihed = 0.2229 E_impro = 0.0000 E_vdwl = 784.0216
|
|
E_coul = 14587.2795 E_long = -19460.9474 Press = 182.5574
|
|
Volume = 10937.1163
|
|
SHAKE stats (type/ave/delta) on step 249000
|
|
2 1.09006 6.97571e-08
|
|
4 0.945055 0
|
|
5 1.00006 4.55139e-06
|
|
6 109.47 0.000373083
|
|
---------------- Step 249000 ----- CPU = 682.7971 (sec) ----------------
|
|
TotEng = -3394.4979 KinEng = 672.3943 Temp = 310.4234
|
|
PotEng = -4066.8922 E_bond = 0.2496 E_angle = 3.5670
|
|
E_dihed = 0.7256 E_impro = 0.0000 E_vdwl = 863.4303
|
|
E_coul = 14525.6798 E_long = -19460.5444 Press = 1412.9657
|
|
Volume = 11013.7107
|
|
SHAKE stats (type/ave/delta) on step 250000
|
|
2 1.09004 1.89467e-06
|
|
4 0.945033 0
|
|
5 1.00003 1.6844e-05
|
|
6 109.47 0.000973375
|
|
---------------- Step 250000 ----- CPU = 685.5122 (sec) ----------------
|
|
TotEng = -3406.1787 KinEng = 637.8225 Temp = 294.4627
|
|
PotEng = -4044.0012 E_bond = 0.0389 E_angle = 6.8117
|
|
E_dihed = 0.3051 E_impro = 0.0000 E_vdwl = 850.4605
|
|
E_coul = 14556.1984 E_long = -19457.8157 Press = 1436.0627
|
|
Volume = 10902.4003
|
|
SHAKE stats (type/ave/delta) on step 251000
|
|
2 1.08991 5.85416e-07
|
|
4 0.944926 0
|
|
5 0.999922 3.74543e-06
|
|
6 109.47 0.000445251
|
|
---------------- Step 251000 ----- CPU = 688.2553 (sec) ----------------
|
|
TotEng = -3354.0060 KinEng = 667.2649 Temp = 308.0553
|
|
PotEng = -4021.2708 E_bond = 1.0188 E_angle = 4.8111
|
|
E_dihed = 2.0690 E_impro = 0.0000 E_vdwl = 794.5417
|
|
E_coul = 14632.5471 E_long = -19456.2586 Press = 105.8067
|
|
Volume = 11089.6702
|
|
SHAKE stats (type/ave/delta) on step 252000
|
|
2 1.08995 5.41259e-07
|
|
4 0.944952 0
|
|
5 0.999952 7.62649e-06
|
|
6 109.47 0.000638073
|
|
---------------- Step 252000 ----- CPU = 690.9949 (sec) ----------------
|
|
TotEng = -3468.5999 KinEng = 623.6818 Temp = 287.9344
|
|
PotEng = -4092.2817 E_bond = 0.4074 E_angle = 3.1976
|
|
E_dihed = 0.1323 E_impro = 0.0000 E_vdwl = 769.8542
|
|
E_coul = 14592.7480 E_long = -19458.6210 Press = -769.4629
|
|
Volume = 10995.1570
|
|
SHAKE stats (type/ave/delta) on step 253000
|
|
2 1.09003 1.71647e-06
|
|
4 0.945027 0
|
|
5 1.00003 1.08077e-05
|
|
6 109.47 0.000932189
|
|
---------------- Step 253000 ----- CPU = 693.7045 (sec) ----------------
|
|
TotEng = -3373.8910 KinEng = 669.5575 Temp = 309.1138
|
|
PotEng = -4043.4485 E_bond = 0.3600 E_angle = 2.1832
|
|
E_dihed = 0.9620 E_impro = 0.0000 E_vdwl = 765.4563
|
|
E_coul = 14643.0608 E_long = -19455.4708 Press = 570.6629
|
|
Volume = 10637.8862
|
|
SHAKE stats (type/ave/delta) on step 254000
|
|
2 1.0901 5.22336e-07
|
|
4 0.945086 0
|
|
5 1.00009 5.38521e-06
|
|
6 109.47 0.000433969
|
|
---------------- Step 254000 ----- CPU = 696.4824 (sec) ----------------
|
|
TotEng = -3434.3999 KinEng = 629.3958 Temp = 290.5724
|
|
PotEng = -4063.7957 E_bond = 0.3641 E_angle = 3.1558
|
|
E_dihed = 0.8449 E_impro = 0.0000 E_vdwl = 813.3705
|
|
E_coul = 14578.5092 E_long = -19460.0402 Press = 1067.8783
|
|
Volume = 10732.0181
|
|
SHAKE stats (type/ave/delta) on step 255000
|
|
2 1.09002 1.6299e-06
|
|
4 0.945016 0
|
|
5 1.00002 8.17884e-06
|
|
6 109.47 0.000610206
|
|
---------------- Step 255000 ----- CPU = 699.2320 (sec) ----------------
|
|
TotEng = -3384.0085 KinEng = 646.3798 Temp = 298.4133
|
|
PotEng = -4030.3883 E_bond = 0.7503 E_angle = 1.3277
|
|
E_dihed = 0.1999 E_impro = 0.0000 E_vdwl = 733.2418
|
|
E_coul = 14693.4806 E_long = -19459.3886 Press = -629.5547
|
|
Volume = 10928.8598
|
|
SHAKE stats (type/ave/delta) on step 256000
|
|
2 1.09008 8.82661e-07
|
|
4 0.945066 0
|
|
5 1.00007 5.35494e-06
|
|
6 109.47 0.000448801
|
|
---------------- Step 256000 ----- CPU = 702.1157 (sec) ----------------
|
|
TotEng = -3373.2011 KinEng = 635.6046 Temp = 293.4388
|
|
PotEng = -4008.8057 E_bond = 0.3340 E_angle = 2.7816
|
|
E_dihed = 0.3271 E_impro = 0.0000 E_vdwl = 775.8748
|
|
E_coul = 14672.5604 E_long = -19460.6836 Press = 769.3708
|
|
Volume = 10739.3904
|
|
SHAKE stats (type/ave/delta) on step 257000
|
|
2 1.09008 2.18126e-06
|
|
4 0.945065 0
|
|
5 1.00007 7.74572e-06
|
|
6 109.47 0.000572262
|
|
---------------- Step 257000 ----- CPU = 704.8282 (sec) ----------------
|
|
TotEng = -3405.4883 KinEng = 603.4115 Temp = 278.5762
|
|
PotEng = -4008.8998 E_bond = 0.3846 E_angle = 3.0658
|
|
E_dihed = 0.1150 E_impro = 0.0000 E_vdwl = 753.7651
|
|
E_coul = 14695.4379 E_long = -19461.6683 Press = -177.3576
|
|
Volume = 11053.4643
|
|
SHAKE stats (type/ave/delta) on step 258000
|
|
2 1.08998 7.34369e-08
|
|
4 0.944985 0
|
|
5 0.999985 3.70548e-06
|
|
6 109.47 0.000361951
|
|
---------------- Step 258000 ----- CPU = 707.4789 (sec) ----------------
|
|
TotEng = -3368.3783 KinEng = 635.3495 Temp = 293.3210
|
|
PotEng = -4003.7278 E_bond = 0.0939 E_angle = 2.9305
|
|
E_dihed = 0.5731 E_impro = 0.0000 E_vdwl = 764.8577
|
|
E_coul = 14687.0730 E_long = -19459.2560 Press = 293.0016
|
|
Volume = 10860.0646
|
|
SHAKE stats (type/ave/delta) on step 259000
|
|
2 1.08999 9.51242e-07
|
|
4 0.944987 0
|
|
5 0.999988 5.01088e-06
|
|
6 109.47 0.000516716
|
|
---------------- Step 259000 ----- CPU = 710.1930 (sec) ----------------
|
|
TotEng = -3365.9235 KinEng = 658.7482 Temp = 304.1234
|
|
PotEng = -4024.6717 E_bond = 0.5355 E_angle = 7.2285
|
|
E_dihed = 0.5865 E_impro = 0.0000 E_vdwl = 754.1738
|
|
E_coul = 14671.1150 E_long = -19458.3110 Press = -259.0998
|
|
Volume = 10907.3840
|
|
SHAKE stats (type/ave/delta) on step 260000
|
|
2 1.09007 1.37568e-06
|
|
4 0.945061 0
|
|
5 1.00007 6.19846e-06
|
|
6 109.47 0.000644795
|
|
---------------- Step 260000 ----- CPU = 712.9280 (sec) ----------------
|
|
TotEng = -3391.4831 KinEng = 642.0633 Temp = 296.4205
|
|
PotEng = -4033.5464 E_bond = 1.4526 E_angle = 4.4375
|
|
E_dihed = 0.7670 E_impro = 0.0000 E_vdwl = 729.8153
|
|
E_coul = 14688.9942 E_long = -19459.0130 Press = -817.0178
|
|
Volume = 11070.7700
|
|
SHAKE stats (type/ave/delta) on step 261000
|
|
2 1.09006 1.87996e-06
|
|
4 0.945048 0
|
|
5 1.00005 6.27897e-06
|
|
6 109.47 0.000474913
|
|
---------------- Step 261000 ----- CPU = 715.6639 (sec) ----------------
|
|
TotEng = -3400.2397 KinEng = 644.5798 Temp = 297.5823
|
|
PotEng = -4044.8195 E_bond = 1.4340 E_angle = 4.4692
|
|
E_dihed = 1.4525 E_impro = 0.0000 E_vdwl = 699.7307
|
|
E_coul = 14705.4304 E_long = -19457.3363 Press = -1893.4713
|
|
Volume = 10987.3002
|
|
SHAKE stats (type/ave/delta) on step 262000
|
|
2 1.09013 1.52433e-06
|
|
4 0.945111 0
|
|
5 1.00012 5.76001e-06
|
|
6 109.47 0.00042995
|
|
---------------- Step 262000 ----- CPU = 718.3514 (sec) ----------------
|
|
TotEng = -3367.5006 KinEng = 657.7404 Temp = 303.6582
|
|
PotEng = -4025.2410 E_bond = 0.0879 E_angle = 3.2659
|
|
E_dihed = 0.1621 E_impro = 0.0000 E_vdwl = 766.6542
|
|
E_coul = 14661.1115 E_long = -19456.5226 Press = -199.4323
|
|
Volume = 11035.8796
|
|
SHAKE stats (type/ave/delta) on step 263000
|
|
2 1.09008 5.51231e-07
|
|
4 0.945067 0
|
|
5 1.00007 6.34323e-06
|
|
6 109.47 0.000421767
|
|
---------------- Step 263000 ----- CPU = 721.0054 (sec) ----------------
|
|
TotEng = -3416.1065 KinEng = 639.2698 Temp = 295.1309
|
|
PotEng = -4055.3763 E_bond = 1.0262 E_angle = 2.5249
|
|
E_dihed = 0.3394 E_impro = 0.0000 E_vdwl = 804.5635
|
|
E_coul = 14594.9616 E_long = -19458.7919 Press = 457.3549
|
|
Volume = 10877.5611
|
|
SHAKE stats (type/ave/delta) on step 264000
|
|
2 1.08998 4.19854e-07
|
|
4 0.944981 0
|
|
5 0.999981 4.83445e-06
|
|
6 109.47 0.000485139
|
|
---------------- Step 264000 ----- CPU = 723.6713 (sec) ----------------
|
|
TotEng = -3358.0471 KinEng = 631.0561 Temp = 291.3389
|
|
PotEng = -3989.1032 E_bond = 0.0870 E_angle = 6.2324
|
|
E_dihed = 0.5299 E_impro = 0.0000 E_vdwl = 789.3495
|
|
E_coul = 14672.9213 E_long = -19458.2232 Press = 594.1221
|
|
Volume = 10969.8479
|
|
SHAKE stats (type/ave/delta) on step 265000
|
|
2 1.0901 2.18347e-06
|
|
4 0.945088 0
|
|
5 1.00009 8.96644e-06
|
|
6 109.47 0.000842572
|
|
---------------- Step 265000 ----- CPU = 726.3761 (sec) ----------------
|
|
TotEng = -3394.7241 KinEng = 656.8841 Temp = 303.2628
|
|
PotEng = -4051.6082 E_bond = 0.2474 E_angle = 5.3309
|
|
E_dihed = 0.0685 E_impro = 0.0000 E_vdwl = 760.3444
|
|
E_coul = 14642.4769 E_long = -19460.0763 Press = -183.5198
|
|
Volume = 10906.8742
|
|
SHAKE stats (type/ave/delta) on step 266000
|
|
2 1.0899 4.55175e-08
|
|
4 0.944913 0
|
|
5 0.999909 3.67167e-06
|
|
6 109.47 0.00037315
|
|
---------------- Step 266000 ----- CPU = 729.0222 (sec) ----------------
|
|
TotEng = -3333.3613 KinEng = 633.7103 Temp = 292.5642
|
|
PotEng = -3967.0716 E_bond = 1.0740 E_angle = 7.4869
|
|
E_dihed = 0.8775 E_impro = 0.0000 E_vdwl = 775.1731
|
|
E_coul = 14708.9502 E_long = -19460.6333 Press = 364.8842
|
|
Volume = 11187.7601
|
|
SHAKE stats (type/ave/delta) on step 267000
|
|
2 1.09009 1.75081e-06
|
|
4 0.945078 0
|
|
5 1.00008 6.01867e-06
|
|
6 109.47 0.000480231
|
|
---------------- Step 267000 ----- CPU = 731.6918 (sec) ----------------
|
|
TotEng = -3392.6117 KinEng = 655.4003 Temp = 302.5778
|
|
PotEng = -4048.0120 E_bond = 1.2027 E_angle = 4.6582
|
|
E_dihed = 0.3049 E_impro = 0.0000 E_vdwl = 779.5929
|
|
E_coul = 14623.1722 E_long = -19456.9430 Press = 330.3494
|
|
Volume = 10890.0670
|
|
SHAKE stats (type/ave/delta) on step 268000
|
|
2 1.08995 9.61541e-07
|
|
4 0.94496 0
|
|
5 0.999959 6.12268e-06
|
|
6 109.47 0.000468264
|
|
---------------- Step 268000 ----- CPU = 734.4204 (sec) ----------------
|
|
TotEng = -3373.0359 KinEng = 644.9586 Temp = 297.7572
|
|
PotEng = -4017.9944 E_bond = 0.8937 E_angle = 8.0046
|
|
E_dihed = 0.8016 E_impro = 0.0000 E_vdwl = 764.2187
|
|
E_coul = 14664.5839 E_long = -19456.4969 Press = -39.7606
|
|
Volume = 10903.7429
|
|
SHAKE stats (type/ave/delta) on step 269000
|
|
2 1.09 8.12834e-06
|
|
4 0.945003 0
|
|
5 1 1.39063e-05
|
|
6 109.47 0.00113534
|
|
---------------- Step 269000 ----- CPU = 737.2421 (sec) ----------------
|
|
TotEng = -3397.9476 KinEng = 656.7137 Temp = 303.1842
|
|
PotEng = -4054.6613 E_bond = 3.2798 E_angle = 4.5788
|
|
E_dihed = 1.9343 E_impro = 0.0000 E_vdwl = 797.4057
|
|
E_coul = 14597.3423 E_long = -19459.2023 Press = 117.4567
|
|
Volume = 11142.3899
|
|
SHAKE stats (type/ave/delta) on step 270000
|
|
2 1.09009 1.93963e-06
|
|
4 0.945079 0
|
|
5 1.00008 7.87199e-06
|
|
6 109.47 0.000581557
|
|
---------------- Step 270000 ----- CPU = 739.9388 (sec) ----------------
|
|
TotEng = -3357.3157 KinEng = 655.9395 Temp = 302.8267
|
|
PotEng = -4013.2552 E_bond = 0.0945 E_angle = 3.6426
|
|
E_dihed = 1.1174 E_impro = 0.0000 E_vdwl = 730.5759
|
|
E_coul = 14710.1126 E_long = -19458.7983 Press = -1271.4872
|
|
Volume = 11426.7483
|
|
SHAKE stats (type/ave/delta) on step 271000
|
|
2 1.08998 3.34414e-07
|
|
4 0.944984 0
|
|
5 0.999984 8.15689e-06
|
|
6 109.47 0.000571738
|
|
---------------- Step 271000 ----- CPU = 742.6295 (sec) ----------------
|
|
TotEng = -3378.2875 KinEng = 679.1094 Temp = 313.5236
|
|
PotEng = -4057.3970 E_bond = 0.6569 E_angle = 6.5447
|
|
E_dihed = 0.9366 E_impro = 0.0000 E_vdwl = 755.2557
|
|
E_coul = 14637.8541 E_long = -19458.6450 Press = -312.8776
|
|
Volume = 10854.4944
|
|
SHAKE stats (type/ave/delta) on step 272000
|
|
2 1.09 2.15236e-06
|
|
4 0.945001 0
|
|
5 1 1.01015e-05
|
|
6 109.47 0.00090001
|
|
---------------- Step 272000 ----- CPU = 745.4068 (sec) ----------------
|
|
TotEng = -3348.2646 KinEng = 668.5297 Temp = 308.6392
|
|
PotEng = -4016.7942 E_bond = 0.0870 E_angle = 6.0233
|
|
E_dihed = 1.5090 E_impro = 0.0000 E_vdwl = 764.2330
|
|
E_coul = 14670.8739 E_long = -19459.5204 Press = 28.1039
|
|
Volume = 10943.9906
|
|
SHAKE stats (type/ave/delta) on step 273000
|
|
2 1.09007 5.05659e-07
|
|
4 0.945064 0
|
|
5 1.00007 5.3684e-06
|
|
6 109.47 0.000456366
|
|
---------------- Step 273000 ----- CPU = 748.1037 (sec) ----------------
|
|
TotEng = -3342.0649 KinEng = 667.3440 Temp = 308.0918
|
|
PotEng = -4009.4089 E_bond = 1.3469 E_angle = 3.9584
|
|
E_dihed = 0.3226 E_impro = 0.0000 E_vdwl = 773.0892
|
|
E_coul = 14672.2407 E_long = -19460.3668 Press = 273.6637
|
|
Volume = 10874.4000
|
|
SHAKE stats (type/ave/delta) on step 274000
|
|
2 1.08997 4.51544e-07
|
|
4 0.944977 0
|
|
5 0.999977 4.11357e-06
|
|
6 109.47 0.000440114
|
|
---------------- Step 274000 ----- CPU = 750.7779 (sec) ----------------
|
|
TotEng = -3313.1803 KinEng = 663.0370 Temp = 306.1034
|
|
PotEng = -3976.2172 E_bond = 0.1709 E_angle = 3.8293
|
|
E_dihed = 0.0627 E_impro = 0.0000 E_vdwl = 787.4882
|
|
E_coul = 14690.0066 E_long = -19457.7749 Press = 940.9285
|
|
Volume = 10836.4761
|
|
SHAKE stats (type/ave/delta) on step 275000
|
|
2 1.08992 1.13512e-06
|
|
4 0.944929 0
|
|
5 0.999929 1.02175e-05
|
|
6 109.47 0.000626767
|
|
---------------- Step 275000 ----- CPU = 753.4238 (sec) ----------------
|
|
TotEng = -3417.0986 KinEng = 635.5311 Temp = 293.4048
|
|
PotEng = -4052.6297 E_bond = 0.1739 E_angle = 3.6071
|
|
E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 781.6380
|
|
E_coul = 14617.9325 E_long = -19456.5473 Press = -419.9569
|
|
Volume = 11144.4531
|
|
SHAKE stats (type/ave/delta) on step 276000
|
|
2 1.08996 1.72628e-07
|
|
4 0.944965 0
|
|
5 0.999964 3.76229e-06
|
|
6 109.47 0.000398532
|
|
---------------- Step 276000 ----- CPU = 756.1202 (sec) ----------------
|
|
TotEng = -3399.7383 KinEng = 651.8832 Temp = 300.9541
|
|
PotEng = -4051.6215 E_bond = 0.0115 E_angle = 3.5538
|
|
E_dihed = 1.4369 E_impro = 0.0000 E_vdwl = 792.3160
|
|
E_coul = 14613.0333 E_long = -19461.9729 Press = 228.6239
|
|
Volume = 11015.8892
|
|
SHAKE stats (type/ave/delta) on step 277000
|
|
2 1.09009 1.1939e-06
|
|
4 0.945078 0
|
|
5 1.00008 9.68407e-06
|
|
6 109.47 0.000813124
|
|
---------------- Step 277000 ----- CPU = 758.9140 (sec) ----------------
|
|
TotEng = -3372.3289 KinEng = 650.9887 Temp = 300.5411
|
|
PotEng = -4023.3176 E_bond = 1.7132 E_angle = 2.4581
|
|
E_dihed = 0.2953 E_impro = 0.0000 E_vdwl = 807.4012
|
|
E_coul = 14622.6293 E_long = -19457.8148 Press = 998.4560
|
|
Volume = 10845.7038
|
|
SHAKE stats (type/ave/delta) on step 278000
|
|
2 1.09011 7.3587e-07
|
|
4 0.945092 0
|
|
5 1.0001 5.34829e-06
|
|
6 109.47 0.000586967
|
|
---------------- Step 278000 ----- CPU = 761.6509 (sec) ----------------
|
|
TotEng = -3399.3993 KinEng = 651.1448 Temp = 300.6132
|
|
PotEng = -4050.5441 E_bond = 2.2984 E_angle = 2.6625
|
|
E_dihed = 0.7041 E_impro = 0.0000 E_vdwl = 757.2630
|
|
E_coul = 14642.6988 E_long = -19456.1708 Press = -656.0811
|
|
Volume = 11132.4278
|
|
SHAKE stats (type/ave/delta) on step 279000
|
|
2 1.09009 5.36004e-07
|
|
4 0.945079 0
|
|
5 1.00008 4.22305e-06
|
|
6 109.47 0.000364156
|
|
---------------- Step 279000 ----- CPU = 764.4313 (sec) ----------------
|
|
TotEng = -3340.9240 KinEng = 645.0675 Temp = 297.8075
|
|
PotEng = -3985.9915 E_bond = 0.7858 E_angle = 2.6078
|
|
E_dihed = 0.6594 E_impro = 0.0000 E_vdwl = 681.4563
|
|
E_coul = 14790.1820 E_long = -19461.6828 Press = -1491.8494
|
|
Volume = 11132.1179
|
|
SHAKE stats (type/ave/delta) on step 280000
|
|
2 1.09012 3.66388e-07
|
|
4 0.9451 0
|
|
5 1.00011 4.3415e-06
|
|
6 109.47 0.000344948
|
|
---------------- Step 280000 ----- CPU = 767.1444 (sec) ----------------
|
|
TotEng = -3382.4982 KinEng = 649.9898 Temp = 300.0800
|
|
PotEng = -4032.4880 E_bond = 0.3318 E_angle = 2.3104
|
|
E_dihed = 0.4605 E_impro = 0.0000 E_vdwl = 769.0531
|
|
E_coul = 14656.1860 E_long = -19460.8298 Press = 281.7258
|
|
Volume = 10800.6198
|
|
SHAKE stats (type/ave/delta) on step 281000
|
|
2 1.0901 1.25777e-06
|
|
4 0.945084 0
|
|
5 1.00009 6.65026e-06
|
|
6 109.47 0.00056601
|
|
---------------- Step 281000 ----- CPU = 770.0529 (sec) ----------------
|
|
TotEng = -3322.4006 KinEng = 672.3244 Temp = 310.3912
|
|
PotEng = -3994.7250 E_bond = 0.1218 E_angle = 2.6177
|
|
E_dihed = 0.4096 E_impro = 0.0000 E_vdwl = 712.4890
|
|
E_coul = 14747.3266 E_long = -19457.6896 Press = -726.5478
|
|
Volume = 10903.0652
|
|
SHAKE stats (type/ave/delta) on step 282000
|
|
2 1.08996 7.13282e-07
|
|
4 0.944961 0
|
|
5 0.999962 6.79139e-06
|
|
6 109.47 0.000518594
|
|
---------------- Step 282000 ----- CPU = 772.8552 (sec) ----------------
|
|
TotEng = -3443.7869 KinEng = 617.2765 Temp = 284.9773
|
|
PotEng = -4061.0635 E_bond = 0.1735 E_angle = 1.3380
|
|
E_dihed = 0.0331 E_impro = 0.0000 E_vdwl = 791.5543
|
|
E_coul = 14604.0197 E_long = -19458.1820 Press = 510.8485
|
|
Volume = 10643.0267
|
|
SHAKE stats (type/ave/delta) on step 283000
|
|
2 1.09008 4.18757e-07
|
|
4 0.945069 0
|
|
5 1.00007 4.30104e-06
|
|
6 109.47 0.000394961
|
|
---------------- Step 283000 ----- CPU = 775.5953 (sec) ----------------
|
|
TotEng = -3399.4869 KinEng = 647.6289 Temp = 298.9900
|
|
PotEng = -4047.1158 E_bond = 0.4431 E_angle = 3.1047
|
|
E_dihed = 0.0280 E_impro = 0.0000 E_vdwl = 719.0285
|
|
E_coul = 14690.7321 E_long = -19460.4522 Press = -778.9115
|
|
Volume = 10775.3182
|
|
SHAKE stats (type/ave/delta) on step 284000
|
|
2 1.08993 4.00977e-07
|
|
4 0.944935 0
|
|
5 0.999932 5.19264e-06
|
|
6 109.47 0.000395087
|
|
---------------- Step 284000 ----- CPU = 778.2543 (sec) ----------------
|
|
TotEng = -3405.6529 KinEng = 637.8140 Temp = 294.4588
|
|
PotEng = -4043.4669 E_bond = 0.1092 E_angle = 3.4220
|
|
E_dihed = 0.1717 E_impro = 0.0000 E_vdwl = 801.0801
|
|
E_coul = 14611.6450 E_long = -19459.8950 Press = 249.7687
|
|
Volume = 11005.3842
|
|
SHAKE stats (type/ave/delta) on step 285000
|
|
2 1.08981 1.56405e-06
|
|
4 0.944837 0
|
|
5 0.999824 7.49873e-06
|
|
6 109.47 0.000633945
|
|
---------------- Step 285000 ----- CPU = 780.9084 (sec) ----------------
|
|
TotEng = -3447.1341 KinEng = 619.3990 Temp = 285.9572
|
|
PotEng = -4066.5331 E_bond = 0.0760 E_angle = 7.6510
|
|
E_dihed = 1.2321 E_impro = 0.0000 E_vdwl = 782.6474
|
|
E_coul = 14601.0680 E_long = -19459.2077 Press = -121.6236
|
|
Volume = 11004.2754
|
|
SHAKE stats (type/ave/delta) on step 286000
|
|
2 1.08988 4.17185e-06
|
|
4 0.944895 0
|
|
5 0.99989 7.41632e-06
|
|
6 109.47 0.000816585
|
|
---------------- Step 286000 ----- CPU = 783.5389 (sec) ----------------
|
|
TotEng = -3400.9151 KinEng = 655.1171 Temp = 302.4471
|
|
PotEng = -4056.0322 E_bond = 0.1158 E_angle = 2.5933
|
|
E_dihed = 0.4542 E_impro = 0.0000 E_vdwl = 769.4979
|
|
E_coul = 14629.9907 E_long = -19458.6842 Press = -188.0086
|
|
Volume = 10953.8725
|
|
SHAKE stats (type/ave/delta) on step 287000
|
|
2 1.08998 4.09474e-06
|
|
4 0.944986 0
|
|
5 0.999985 1.10665e-05
|
|
6 109.47 0.000860855
|
|
---------------- Step 287000 ----- CPU = 786.2365 (sec) ----------------
|
|
TotEng = -3382.5100 KinEng = 654.0304 Temp = 301.9454
|
|
PotEng = -4036.5404 E_bond = 1.2664 E_angle = 2.6021
|
|
E_dihed = 0.7760 E_impro = 0.0000 E_vdwl = 788.6176
|
|
E_coul = 14627.5201 E_long = -19457.3226 Press = 818.9660
|
|
Volume = 10721.0599
|
|
SHAKE stats (type/ave/delta) on step 288000
|
|
2 1.08994 3.04687e-06
|
|
4 0.944951 0
|
|
5 0.999949 8.7509e-06
|
|
6 109.47 0.000707398
|
|
---------------- Step 288000 ----- CPU = 788.9862 (sec) ----------------
|
|
TotEng = -3394.4656 KinEng = 650.0997 Temp = 300.1307
|
|
PotEng = -4044.5652 E_bond = 1.9376 E_angle = 2.2471
|
|
E_dihed = 2.1140 E_impro = 0.0000 E_vdwl = 760.1812
|
|
E_coul = 14647.9978 E_long = -19459.0428 Press = -483.7443
|
|
Volume = 10998.8352
|
|
SHAKE stats (type/ave/delta) on step 289000
|
|
2 1.08993 9.00577e-07
|
|
4 0.944942 0
|
|
5 0.99994 5.84933e-06
|
|
6 109.47 0.000544915
|
|
---------------- Step 289000 ----- CPU = 791.6388 (sec) ----------------
|
|
TotEng = -3411.4834 KinEng = 647.3865 Temp = 298.8781
|
|
PotEng = -4058.8699 E_bond = 0.8559 E_angle = 3.5882
|
|
E_dihed = 0.8179 E_impro = 0.0000 E_vdwl = 748.2539
|
|
E_coul = 14644.9992 E_long = -19457.3850 Press = -502.3280
|
|
Volume = 10897.5389
|
|
SHAKE stats (type/ave/delta) on step 290000
|
|
2 1.08993 2.34594e-07
|
|
4 0.94494 0
|
|
5 0.999937 3.87949e-06
|
|
6 109.47 0.000374565
|
|
---------------- Step 290000 ----- CPU = 794.4878 (sec) ----------------
|
|
TotEng = -3336.9137 KinEng = 641.1700 Temp = 296.0081
|
|
PotEng = -3978.0837 E_bond = 1.5064 E_angle = 2.7201
|
|
E_dihed = 0.1753 E_impro = 0.0000 E_vdwl = 753.6379
|
|
E_coul = 14722.7165 E_long = -19458.8398 Press = -117.3828
|
|
Volume = 11013.1862
|
|
SHAKE stats (type/ave/delta) on step 291000
|
|
2 1.08988 6.40292e-07
|
|
4 0.944899 0
|
|
5 0.999893 5.37072e-06
|
|
6 109.47 0.000614545
|
|
---------------- Step 291000 ----- CPU = 797.2985 (sec) ----------------
|
|
TotEng = -3399.6540 KinEng = 675.6944 Temp = 311.9470
|
|
PotEng = -4075.3484 E_bond = 0.3500 E_angle = 3.2874
|
|
E_dihed = 0.5371 E_impro = 0.0000 E_vdwl = 834.7867
|
|
E_coul = 14547.0749 E_long = -19461.3846 Press = 1021.2137
|
|
Volume = 10823.2568
|
|
SHAKE stats (type/ave/delta) on step 292000
|
|
2 1.09002 3.85735e-07
|
|
4 0.945017 0
|
|
5 1.00002 4.42854e-06
|
|
6 109.47 0.000371569
|
|
---------------- Step 292000 ----- CPU = 800.0190 (sec) ----------------
|
|
TotEng = -3397.4475 KinEng = 666.4219 Temp = 307.6662
|
|
PotEng = -4063.8695 E_bond = 0.1527 E_angle = 3.2152
|
|
E_dihed = 0.3677 E_impro = 0.0000 E_vdwl = 797.9768
|
|
E_coul = 14593.3469 E_long = -19458.9287 Press = 171.3797
|
|
Volume = 11033.2286
|
|
SHAKE stats (type/ave/delta) on step 293000
|
|
2 1.09005 2.31894e-06
|
|
4 0.945045 0
|
|
5 1.00005 8.93225e-06
|
|
6 109.47 0.000914123
|
|
---------------- Step 293000 ----- CPU = 802.7851 (sec) ----------------
|
|
TotEng = -3305.6344 KinEng = 694.3866 Temp = 320.5766
|
|
PotEng = -4000.0211 E_bond = 0.6698 E_angle = 3.6452
|
|
E_dihed = 0.5574 E_impro = 0.0000 E_vdwl = 769.1923
|
|
E_coul = 14685.7791 E_long = -19459.8648 Press = 856.1293
|
|
Volume = 10722.4208
|
|
SHAKE stats (type/ave/delta) on step 294000
|
|
2 1.08994 9.29821e-07
|
|
4 0.944952 0
|
|
5 0.999949 7.36665e-06
|
|
6 109.47 0.000674239
|
|
---------------- Step 294000 ----- CPU = 805.4625 (sec) ----------------
|
|
TotEng = -3363.7573 KinEng = 667.3232 Temp = 308.0822
|
|
PotEng = -4031.0805 E_bond = 0.5347 E_angle = 3.0093
|
|
E_dihed = 0.8114 E_impro = 0.0000 E_vdwl = 724.7120
|
|
E_coul = 14698.2014 E_long = -19458.3493 Press = -1229.2482
|
|
Volume = 11333.3167
|
|
SHAKE stats (type/ave/delta) on step 295000
|
|
2 1.09 1.74038e-06
|
|
4 0.944997 0
|
|
5 0.999997 1.45464e-05
|
|
6 109.47 0.00108602
|
|
---------------- Step 295000 ----- CPU = 808.1998 (sec) ----------------
|
|
TotEng = -3364.6397 KinEng = 678.4915 Temp = 313.2383
|
|
PotEng = -4043.1311 E_bond = 0.4038 E_angle = 3.8199
|
|
E_dihed = 1.4424 E_impro = 0.0000 E_vdwl = 790.3521
|
|
E_coul = 14621.5584 E_long = -19460.7077 Press = 422.6034
|
|
Volume = 10983.7080
|
|
SHAKE stats (type/ave/delta) on step 296000
|
|
2 1.09007 1.84856e-06
|
|
4 0.945058 0
|
|
5 1.00006 7.79666e-06
|
|
6 109.47 0.000719211
|
|
---------------- Step 296000 ----- CPU = 810.9463 (sec) ----------------
|
|
TotEng = -3368.7188 KinEng = 660.1171 Temp = 304.7554
|
|
PotEng = -4028.8358 E_bond = 0.5630 E_angle = 2.6188
|
|
E_dihed = 1.0157 E_impro = 0.0000 E_vdwl = 785.4304
|
|
E_coul = 14640.2967 E_long = -19458.7606 Press = 774.9868
|
|
Volume = 10643.5526
|
|
SHAKE stats (type/ave/delta) on step 297000
|
|
2 1.08982 4.88836e-07
|
|
4 0.944845 1.22125e-15
|
|
5 0.999836 5.75886e-06
|
|
6 109.47 0.000479507
|
|
---------------- Step 297000 ----- CPU = 813.6696 (sec) ----------------
|
|
TotEng = -3352.9323 KinEng = 628.0110 Temp = 289.9331
|
|
PotEng = -3980.9433 E_bond = 0.0707 E_angle = 4.3023
|
|
E_dihed = 0.6244 E_impro = 0.0000 E_vdwl = 746.8336
|
|
E_coul = 14727.7983 E_long = -19460.5726 Press = -29.0576
|
|
Volume = 10904.2940
|
|
SHAKE stats (type/ave/delta) on step 298000
|
|
2 1.09008 6.5859e-07
|
|
4 0.945069 0
|
|
5 1.00007 5.00598e-06
|
|
6 109.47 0.000495512
|
|
---------------- Step 298000 ----- CPU = 816.4010 (sec) ----------------
|
|
TotEng = -3379.5915 KinEng = 643.3893 Temp = 297.0327
|
|
PotEng = -4022.9808 E_bond = 0.1002 E_angle = 2.5029
|
|
E_dihed = 0.3905 E_impro = 0.0000 E_vdwl = 735.1088
|
|
E_coul = 14699.2624 E_long = -19460.3456 Press = -900.5879
|
|
Volume = 11114.0573
|
|
SHAKE stats (type/ave/delta) on step 299000
|
|
2 1.08999 1.82432e-06
|
|
4 0.944995 0
|
|
5 0.999995 9.34534e-06
|
|
6 109.47 0.000783612
|
|
---------------- Step 299000 ----- CPU = 819.1838 (sec) ----------------
|
|
TotEng = -3409.4673 KinEng = 621.9643 Temp = 287.1414
|
|
PotEng = -4031.4315 E_bond = 0.1910 E_angle = 3.4359
|
|
E_dihed = 1.8155 E_impro = 0.0000 E_vdwl = 801.2924
|
|
E_coul = 14622.3015 E_long = -19460.4678 Press = 498.3468
|
|
Volume = 10947.9583
|
|
SHAKE stats (type/ave/delta) on step 300000
|
|
2 1.08999 4.07786e-07
|
|
4 0.944994 0
|
|
5 0.999994 3.47724e-06
|
|
6 109.47 0.000377924
|
|
---------------- Step 300000 ----- CPU = 821.8745 (sec) ----------------
|
|
TotEng = -3387.9286 KinEng = 643.0909 Temp = 296.8950
|
|
PotEng = -4031.0196 E_bond = 0.0451 E_angle = 3.3696
|
|
E_dihed = 0.9458 E_impro = 0.0000 E_vdwl = 811.6730
|
|
E_coul = 14613.6111 E_long = -19460.6642 Press = 727.1407
|
|
Volume = 10939.7684
|
|
SHAKE stats (type/ave/delta) on step 301000
|
|
2 1.09007 2.26365e-06
|
|
4 0.945061 1.33227e-15
|
|
5 1.00006 1.33498e-05
|
|
6 109.47 0.00111997
|
|
---------------- Step 301000 ----- CPU = 824.4923 (sec) ----------------
|
|
TotEng = -3409.8776 KinEng = 651.4841 Temp = 300.7698
|
|
PotEng = -4061.3617 E_bond = 0.8365 E_angle = 4.9445
|
|
E_dihed = 0.4367 E_impro = 0.0000 E_vdwl = 748.6436
|
|
E_coul = 14643.9835 E_long = -19460.2065 Press = -985.6681
|
|
Volume = 11014.9273
|
|
SHAKE stats (type/ave/delta) on step 302000
|
|
2 1.09004 2.10906e-06
|
|
4 0.945033 0
|
|
5 1.00004 1.27161e-05
|
|
6 109.47 0.00104188
|
|
---------------- Step 302000 ----- CPU = 827.1120 (sec) ----------------
|
|
TotEng = -3306.8840 KinEng = 670.4489 Temp = 309.5253
|
|
PotEng = -3977.3330 E_bond = 1.2373 E_angle = 4.3851
|
|
E_dihed = 2.4266 E_impro = 0.0000 E_vdwl = 748.2403
|
|
E_coul = 14727.4132 E_long = -19461.0355 Press = 56.7350
|
|
Volume = 10954.0460
|
|
SHAKE stats (type/ave/delta) on step 303000
|
|
2 1.08992 1.0116e-06
|
|
4 0.944926 0
|
|
5 0.999923 1.22678e-05
|
|
6 109.47 0.00126824
|
|
---------------- Step 303000 ----- CPU = 829.8666 (sec) ----------------
|
|
TotEng = -3376.4694 KinEng = 668.0928 Temp = 308.4376
|
|
PotEng = -4044.5622 E_bond = 0.0849 E_angle = 3.7083
|
|
E_dihed = 0.4439 E_impro = 0.0000 E_vdwl = 813.9959
|
|
E_coul = 14595.5024 E_long = -19458.2976 Press = 1264.8085
|
|
Volume = 10813.1924
|
|
SHAKE stats (type/ave/delta) on step 304000
|
|
2 1.08999 1.40561e-06
|
|
4 0.944988 0
|
|
5 0.999988 6.02128e-06
|
|
6 109.47 0.000627895
|
|
---------------- Step 304000 ----- CPU = 832.6810 (sec) ----------------
|
|
TotEng = -3305.1743 KinEng = 663.0758 Temp = 306.1214
|
|
PotEng = -3968.2501 E_bond = 0.0185 E_angle = 4.4246
|
|
E_dihed = 1.2823 E_impro = 0.0000 E_vdwl = 724.7498
|
|
E_coul = 14760.5919 E_long = -19459.3172 Press = -773.1618
|
|
Volume = 11173.4274
|
|
SHAKE stats (type/ave/delta) on step 305000
|
|
2 1.09008 1.97067e-06
|
|
4 0.945068 0
|
|
5 1.00007 7.50519e-06
|
|
6 109.47 0.000917618
|
|
---------------- Step 305000 ----- CPU = 835.3906 (sec) ----------------
|
|
TotEng = -3384.9773 KinEng = 634.8077 Temp = 293.0708
|
|
PotEng = -4019.7849 E_bond = 1.7266 E_angle = 3.9186
|
|
E_dihed = 1.6109 E_impro = 0.0000 E_vdwl = 735.1219
|
|
E_coul = 14692.8229 E_long = -19454.9858 Press = -616.0692
|
|
Volume = 10967.2167
|
|
SHAKE stats (type/ave/delta) on step 306000
|
|
2 1.09011 1.12311e-07
|
|
4 0.945093 0
|
|
5 1.0001 3.99791e-06
|
|
6 109.47 0.000342129
|
|
---------------- Step 306000 ----- CPU = 838.1647 (sec) ----------------
|
|
TotEng = -3337.1774 KinEng = 672.5006 Temp = 310.4725
|
|
PotEng = -4009.6780 E_bond = 0.7331 E_angle = 1.6257
|
|
E_dihed = 0.8793 E_impro = 0.0000 E_vdwl = 731.2677
|
|
E_coul = 14716.5547 E_long = -19460.7386 Press = -402.6824
|
|
Volume = 10936.9698
|
|
SHAKE stats (type/ave/delta) on step 307000
|
|
2 1.0899 1.75669e-06
|
|
4 0.944917 0
|
|
5 0.999912 1.19503e-05
|
|
6 109.47 0.000925485
|
|
---------------- Step 307000 ----- CPU = 840.8190 (sec) ----------------
|
|
TotEng = -3392.8955 KinEng = 645.5752 Temp = 298.0419
|
|
PotEng = -4038.4707 E_bond = 0.6741 E_angle = 3.0474
|
|
E_dihed = 0.7109 E_impro = 0.0000 E_vdwl = 803.0770
|
|
E_coul = 14610.2784 E_long = -19456.2585 Press = 703.0178
|
|
Volume = 10760.5743
|
|
SHAKE stats (type/ave/delta) on step 308000
|
|
2 1.08995 2.27523e-06
|
|
4 0.944959 0
|
|
5 0.999958 9.80006e-06
|
|
6 109.47 0.000849336
|
|
---------------- Step 308000 ----- CPU = 843.4606 (sec) ----------------
|
|
TotEng = -3395.7706 KinEng = 639.6799 Temp = 295.3202
|
|
PotEng = -4035.4505 E_bond = 2.1561 E_angle = 5.9431
|
|
E_dihed = 1.5960 E_impro = 0.0000 E_vdwl = 816.0352
|
|
E_coul = 14599.1972 E_long = -19460.3781 Press = 1239.3597
|
|
Volume = 10771.9984
|
|
SHAKE stats (type/ave/delta) on step 309000
|
|
2 1.09006 5.86925e-08
|
|
4 0.945054 0
|
|
5 1.00006 3.91097e-06
|
|
6 109.47 0.00032501
|
|
---------------- Step 309000 ----- CPU = 846.1264 (sec) ----------------
|
|
TotEng = -3394.8109 KinEng = 632.4635 Temp = 291.9886
|
|
PotEng = -4027.2744 E_bond = 0.8947 E_angle = 2.9972
|
|
E_dihed = 0.4290 E_impro = 0.0000 E_vdwl = 734.9097
|
|
E_coul = 14691.8007 E_long = -19458.3057 Press = -870.0984
|
|
Volume = 11131.3297
|
|
SHAKE stats (type/ave/delta) on step 310000
|
|
2 1.09008 6.19001e-07
|
|
4 0.945066 0
|
|
5 1.00007 6.11776e-06
|
|
6 109.47 0.00047187
|
|
---------------- Step 310000 ----- CPU = 848.8409 (sec) ----------------
|
|
TotEng = -3382.2622 KinEng = 666.8901 Temp = 307.8823
|
|
PotEng = -4049.1523 E_bond = 0.0582 E_angle = 2.7926
|
|
E_dihed = 0.0647 E_impro = 0.0000 E_vdwl = 774.2110
|
|
E_coul = 14631.7183 E_long = -19457.9970 Press = -446.9782
|
|
Volume = 11239.2204
|
|
SHAKE stats (type/ave/delta) on step 311000
|
|
2 1.08996 2.88003e-06
|
|
4 0.944966 0
|
|
5 0.999965 1.25505e-05
|
|
6 109.47 0.00108506
|
|
---------------- Step 311000 ----- CPU = 851.5443 (sec) ----------------
|
|
TotEng = -3364.5499 KinEng = 640.7106 Temp = 295.7961
|
|
PotEng = -4005.2605 E_bond = 0.1817 E_angle = 2.8579
|
|
E_dihed = 0.1696 E_impro = 0.0000 E_vdwl = 788.2382
|
|
E_coul = 14662.9819 E_long = -19459.6898 Press = 801.8040
|
|
Volume = 10942.9831
|
|
SHAKE stats (type/ave/delta) on step 312000
|
|
2 1.09004 2.72032e-07
|
|
4 0.945032 0
|
|
5 1.00003 3.49053e-06
|
|
6 109.47 0.000389237
|
|
---------------- Step 312000 ----- CPU = 854.2011 (sec) ----------------
|
|
TotEng = -3394.1098 KinEng = 655.4192 Temp = 302.5865
|
|
PotEng = -4049.5290 E_bond = 2.6170 E_angle = 2.6508
|
|
E_dihed = 0.6024 E_impro = 0.0000 E_vdwl = 830.6093
|
|
E_coul = 14573.5135 E_long = -19459.5219 Press = 1027.2409
|
|
Volume = 10794.7900
|
|
SHAKE stats (type/ave/delta) on step 313000
|
|
2 1.08984 1.64516e-06
|
|
4 0.94486 0
|
|
5 0.999853 1.30158e-05
|
|
6 109.47 0.00137434
|
|
---------------- Step 313000 ----- CPU = 856.8257 (sec) ----------------
|
|
TotEng = -3362.4886 KinEng = 666.4998 Temp = 307.7021
|
|
PotEng = -4028.9884 E_bond = 2.7970 E_angle = 0.9498
|
|
E_dihed = 0.2775 E_impro = 0.0000 E_vdwl = 807.6043
|
|
E_coul = 14616.6365 E_long = -19457.2535 Press = 1249.5521
|
|
Volume = 10822.2335
|
|
SHAKE stats (type/ave/delta) on step 314000
|
|
2 1.09004 3.87696e-07
|
|
4 0.945032 0
|
|
5 1.00003 5.0432e-06
|
|
6 109.47 0.000434759
|
|
---------------- Step 314000 ----- CPU = 859.5350 (sec) ----------------
|
|
TotEng = -3399.5753 KinEng = 639.4675 Temp = 295.2222
|
|
PotEng = -4039.0429 E_bond = 0.9044 E_angle = 3.4024
|
|
E_dihed = 0.9068 E_impro = 0.0000 E_vdwl = 752.6165
|
|
E_coul = 14659.2512 E_long = -19456.1242 Press = -432.5615
|
|
Volume = 10906.3778
|
|
SHAKE stats (type/ave/delta) on step 315000
|
|
2 1.08999 1.49095e-06
|
|
4 0.944989 0
|
|
5 0.999989 4.80813e-06
|
|
6 109.47 0.000417241
|
|
---------------- Step 315000 ----- CPU = 862.3175 (sec) ----------------
|
|
TotEng = -3286.4631 KinEng = 678.9039 Temp = 313.4287
|
|
PotEng = -3965.3671 E_bond = 1.2845 E_angle = 3.0464
|
|
E_dihed = 1.3319 E_impro = 0.0000 E_vdwl = 766.6737
|
|
E_coul = 14721.1707 E_long = -19458.8742 Press = 353.2487
|
|
Volume = 10997.7452
|
|
SHAKE stats (type/ave/delta) on step 316000
|
|
2 1.09004 2.5399e-07
|
|
4 0.945031 0
|
|
5 1.00003 4.34281e-06
|
|
6 109.47 0.000389984
|
|
---------------- Step 316000 ----- CPU = 864.8829 (sec) ----------------
|
|
TotEng = -3401.1882 KinEng = 654.3448 Temp = 302.0905
|
|
PotEng = -4055.5330 E_bond = 1.9349 E_angle = 4.5982
|
|
E_dihed = 0.7978 E_impro = 0.0000 E_vdwl = 817.4147
|
|
E_coul = 14578.1432 E_long = -19458.4219 Press = 845.1147
|
|
Volume = 10931.6924
|
|
SHAKE stats (type/ave/delta) on step 317000
|
|
2 1.08993 6.66936e-07
|
|
4 0.944942 0
|
|
5 0.99994 3.71076e-06
|
|
6 109.47 0.000384954
|
|
---------------- Step 317000 ----- CPU = 867.4970 (sec) ----------------
|
|
TotEng = -3347.2609 KinEng = 634.9293 Temp = 293.1270
|
|
PotEng = -3982.1902 E_bond = 0.4026 E_angle = 4.5893
|
|
E_dihed = 0.3850 E_impro = 0.0000 E_vdwl = 770.6338
|
|
E_coul = 14701.1862 E_long = -19459.3872 Press = 411.2702
|
|
Volume = 10929.8884
|
|
SHAKE stats (type/ave/delta) on step 318000
|
|
2 1.09 1.0021e-06
|
|
4 0.945 0
|
|
5 1 6.12235e-06
|
|
6 109.47 0.000503559
|
|
---------------- Step 318000 ----- CPU = 870.1229 (sec) ----------------
|
|
TotEng = -3429.8174 KinEng = 625.4134 Temp = 288.7338
|
|
PotEng = -4055.2308 E_bond = 0.8646 E_angle = 2.4974
|
|
E_dihed = 0.8178 E_impro = 0.0000 E_vdwl = 796.7740
|
|
E_coul = 14600.5676 E_long = -19456.7523 Press = 385.2928
|
|
Volume = 10961.9915
|
|
SHAKE stats (type/ave/delta) on step 319000
|
|
2 1.08992 7.83063e-07
|
|
4 0.944928 6.66134e-16
|
|
5 0.999924 6.75393e-06
|
|
6 109.47 0.000533578
|
|
---------------- Step 319000 ----- CPU = 872.7427 (sec) ----------------
|
|
TotEng = -3382.8203 KinEng = 683.2997 Temp = 315.4581
|
|
PotEng = -4066.1200 E_bond = 0.4545 E_angle = 5.0030
|
|
E_dihed = 0.7839 E_impro = 0.0000 E_vdwl = 787.4957
|
|
E_coul = 14600.6520 E_long = -19460.5091 Press = 249.0596
|
|
Volume = 10845.8336
|
|
SHAKE stats (type/ave/delta) on step 320000
|
|
2 1.08996 4.57425e-07
|
|
4 0.944967 0
|
|
5 0.999966 4.46427e-06
|
|
6 109.47 0.000426059
|
|
---------------- Step 320000 ----- CPU = 875.5264 (sec) ----------------
|
|
TotEng = -3363.8405 KinEng = 677.7198 Temp = 312.8820
|
|
PotEng = -4041.5603 E_bond = 1.8050 E_angle = 2.8554
|
|
E_dihed = 0.5999 E_impro = 0.0000 E_vdwl = 749.5164
|
|
E_coul = 14660.0938 E_long = -19456.4307 Press = -273.9780
|
|
Volume = 10734.6734
|
|
SHAKE stats (type/ave/delta) on step 321000
|
|
2 1.08994 8.12186e-07
|
|
4 0.944948 0
|
|
5 0.999945 5.13826e-06
|
|
6 109.47 0.000603586
|
|
---------------- Step 321000 ----- CPU = 878.2598 (sec) ----------------
|
|
TotEng = -3368.9453 KinEng = 651.8495 Temp = 300.9385
|
|
PotEng = -4020.7948 E_bond = 0.9232 E_angle = 4.3843
|
|
E_dihed = 0.7821 E_impro = 0.0000 E_vdwl = 739.6800
|
|
E_coul = 14691.5642 E_long = -19458.1288 Press = -543.1224
|
|
Volume = 10935.1465
|
|
SHAKE stats (type/ave/delta) on step 322000
|
|
2 1.09003 5.0199e-07
|
|
4 0.945022 1.55431e-15
|
|
5 1.00002 4.15835e-06
|
|
6 109.47 0.000427757
|
|
---------------- Step 322000 ----- CPU = 880.9789 (sec) ----------------
|
|
TotEng = -3358.1350 KinEng = 684.0708 Temp = 315.8141
|
|
PotEng = -4042.2059 E_bond = 0.6030 E_angle = 2.8247
|
|
E_dihed = 0.0857 E_impro = 0.0000 E_vdwl = 728.3916
|
|
E_coul = 14683.3824 E_long = -19457.4932 Press = -476.2461
|
|
Volume = 10867.0430
|
|
SHAKE stats (type/ave/delta) on step 323000
|
|
2 1.08993 7.15453e-07
|
|
4 0.944943 0
|
|
5 0.99994 4.02149e-06
|
|
6 109.47 0.000426702
|
|
---------------- Step 323000 ----- CPU = 883.6817 (sec) ----------------
|
|
TotEng = -3430.1871 KinEng = 642.7689 Temp = 296.7463
|
|
PotEng = -4072.9560 E_bond = 0.3374 E_angle = 1.5095
|
|
E_dihed = 0.6553 E_impro = 0.0000 E_vdwl = 811.4246
|
|
E_coul = 14572.4459 E_long = -19459.3288 Press = 497.1566
|
|
Volume = 10875.7702
|
|
SHAKE stats (type/ave/delta) on step 324000
|
|
2 1.09001 5.14604e-06
|
|
4 0.945012 0
|
|
5 1.00001 7.83668e-06
|
|
6 109.47 0.000729861
|
|
---------------- Step 324000 ----- CPU = 886.5148 (sec) ----------------
|
|
TotEng = -3380.0807 KinEng = 657.0706 Temp = 303.3489
|
|
PotEng = -4037.1513 E_bond = 0.5134 E_angle = 4.8095
|
|
E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 771.3838
|
|
E_coul = 14646.8734 E_long = -19461.1822 Press = 299.3958
|
|
Volume = 10825.8534
|
|
SHAKE stats (type/ave/delta) on step 325000
|
|
2 1.08988 1.91514e-06
|
|
4 0.944896 0
|
|
5 0.999892 9.78828e-06
|
|
6 109.47 0.000905074
|
|
---------------- Step 325000 ----- CPU = 889.3490 (sec) ----------------
|
|
TotEng = -3414.9902 KinEng = 647.2421 Temp = 298.8114
|
|
PotEng = -4062.2324 E_bond = 0.3615 E_angle = 4.5550
|
|
E_dihed = 0.4001 E_impro = 0.0000 E_vdwl = 730.3936
|
|
E_coul = 14664.1352 E_long = -19462.0778 Press = -692.6022
|
|
Volume = 10734.5333
|
|
SHAKE stats (type/ave/delta) on step 326000
|
|
2 1.09001 2.53967e-08
|
|
4 0.945013 0
|
|
5 1.00001 3.74208e-06
|
|
6 109.47 0.000368604
|
|
---------------- Step 326000 ----- CPU = 892.1655 (sec) ----------------
|
|
TotEng = -3426.4655 KinEng = 629.9001 Temp = 290.8052
|
|
PotEng = -4056.3656 E_bond = 0.2607 E_angle = 6.6159
|
|
E_dihed = 0.3312 E_impro = 0.0000 E_vdwl = 735.7414
|
|
E_coul = 14661.4199 E_long = -19460.7347 Press = -560.1259
|
|
Volume = 10736.2143
|
|
SHAKE stats (type/ave/delta) on step 327000
|
|
2 1.08997 4.32311e-06
|
|
4 0.944976 0
|
|
5 0.999976 7.69105e-06
|
|
6 109.47 0.00058955
|
|
---------------- Step 327000 ----- CPU = 894.8856 (sec) ----------------
|
|
TotEng = -3310.0297 KinEng = 682.4679 Temp = 315.0741
|
|
PotEng = -3992.4975 E_bond = 0.1687 E_angle = 3.1733
|
|
E_dihed = 0.5733 E_impro = 0.0000 E_vdwl = 783.2022
|
|
E_coul = 14677.1752 E_long = -19456.7904 Press = 172.0272
|
|
Volume = 11232.9309
|
|
SHAKE stats (type/ave/delta) on step 328000
|
|
2 1.09 1.39123e-06
|
|
4 0.945001 0
|
|
5 1 1.14127e-05
|
|
6 109.47 0.00104493
|
|
---------------- Step 328000 ----- CPU = 897.5650 (sec) ----------------
|
|
TotEng = -3401.1455 KinEng = 681.4605 Temp = 314.6090
|
|
PotEng = -4082.6059 E_bond = 0.2747 E_angle = 3.8686
|
|
E_dihed = 0.7877 E_impro = 0.0000 E_vdwl = 822.4151
|
|
E_coul = 14548.2260 E_long = -19458.1780 Press = 715.4688
|
|
Volume = 10913.9695
|
|
SHAKE stats (type/ave/delta) on step 329000
|
|
2 1.08996 3.80782e-07
|
|
4 0.944967 0
|
|
5 0.999966 4.31537e-06
|
|
6 109.47 0.000437721
|
|
---------------- Step 329000 ----- CPU = 900.2759 (sec) ----------------
|
|
TotEng = -3367.4942 KinEng = 630.5321 Temp = 291.0970
|
|
PotEng = -3998.0263 E_bond = 0.0935 E_angle = 2.7400
|
|
E_dihed = 0.9432 E_impro = 0.0000 E_vdwl = 788.4552
|
|
E_coul = 14666.6799 E_long = -19456.9381 Press = 568.2580
|
|
Volume = 10958.4224
|
|
SHAKE stats (type/ave/delta) on step 330000
|
|
2 1.09001 2.62668e-07
|
|
4 0.945006 0
|
|
5 1.00001 4.01952e-06
|
|
6 109.47 0.000358296
|
|
---------------- Step 330000 ----- CPU = 902.9617 (sec) ----------------
|
|
TotEng = -3342.1532 KinEng = 635.3915 Temp = 293.3404
|
|
PotEng = -3977.5447 E_bond = 0.3012 E_angle = 4.2931
|
|
E_dihed = 0.3225 E_impro = 0.0000 E_vdwl = 719.2061
|
|
E_coul = 14757.8225 E_long = -19459.4902 Press = -539.2355
|
|
Volume = 11052.4566
|
|
SHAKE stats (type/ave/delta) on step 331000
|
|
2 1.08988 8.13527e-07
|
|
4 0.944894 0
|
|
5 0.999889 4.12287e-06
|
|
6 109.47 0.000412461
|
|
---------------- Step 331000 ----- CPU = 905.7692 (sec) ----------------
|
|
TotEng = -3373.9710 KinEng = 661.5446 Temp = 305.4145
|
|
PotEng = -4035.5156 E_bond = 0.6654 E_angle = 4.2530
|
|
E_dihed = 0.2205 E_impro = 0.0000 E_vdwl = 798.2950
|
|
E_coul = 14619.9217 E_long = -19458.8711 Press = 533.7313
|
|
Volume = 10781.2232
|
|
SHAKE stats (type/ave/delta) on step 332000
|
|
2 1.09014 3.15288e-07
|
|
4 0.945125 0
|
|
5 1.00013 6.87876e-06
|
|
6 109.47 0.000563734
|
|
---------------- Step 332000 ----- CPU = 908.4572 (sec) ----------------
|
|
TotEng = -3366.2379 KinEng = 680.1991 Temp = 314.0267
|
|
PotEng = -4046.4371 E_bond = 0.6656 E_angle = 3.5884
|
|
E_dihed = 1.3524 E_impro = 0.0000 E_vdwl = 753.1515
|
|
E_coul = 14654.5895 E_long = -19459.7845 Press = -210.9190
|
|
Volume = 10743.5260
|
|
SHAKE stats (type/ave/delta) on step 333000
|
|
2 1.08986 1.95121e-06
|
|
4 0.944877 0
|
|
5 0.999871 5.25454e-06
|
|
6 109.47 0.00067777
|
|
---------------- Step 333000 ----- CPU = 911.0697 (sec) ----------------
|
|
TotEng = -3344.6460 KinEng = 662.4352 Temp = 305.8256
|
|
PotEng = -4007.0812 E_bond = 0.9184 E_angle = 6.5388
|
|
E_dihed = 2.4628 E_impro = 0.0000 E_vdwl = 746.8249
|
|
E_coul = 14692.5031 E_long = -19456.3292 Press = -295.6007
|
|
Volume = 10999.0309
|
|
SHAKE stats (type/ave/delta) on step 334000
|
|
2 1.09002 1.31248e-06
|
|
4 0.945017 0
|
|
5 1.00002 5.96962e-06
|
|
6 109.47 0.000454915
|
|
---------------- Step 334000 ----- CPU = 913.7069 (sec) ----------------
|
|
TotEng = -3378.0506 KinEng = 626.0119 Temp = 289.0101
|
|
PotEng = -4004.0625 E_bond = 1.0715 E_angle = 4.3660
|
|
E_dihed = 0.2740 E_impro = 0.0000 E_vdwl = 760.0816
|
|
E_coul = 14687.8166 E_long = -19457.6723 Press = 284.2986
|
|
Volume = 10834.2573
|
|
SHAKE stats (type/ave/delta) on step 335000
|
|
2 1.09 5.2978e-06
|
|
4 0.945 0
|
|
5 1 1.15395e-05
|
|
6 109.47 0.00105717
|
|
---------------- Step 335000 ----- CPU = 916.3942 (sec) ----------------
|
|
TotEng = -3406.7794 KinEng = 620.2934 Temp = 286.3701
|
|
PotEng = -4027.0728 E_bond = 1.1091 E_angle = 3.3054
|
|
E_dihed = 0.4159 E_impro = 0.0000 E_vdwl = 738.0044
|
|
E_coul = 14689.9048 E_long = -19459.8124 Press = -366.2258
|
|
Volume = 10731.4829
|
|
SHAKE stats (type/ave/delta) on step 336000
|
|
2 1.09004 1.44218e-06
|
|
4 0.945035 0
|
|
5 1.00004 5.75422e-06
|
|
6 109.47 0.000528956
|
|
---------------- Step 336000 ----- CPU = 919.0307 (sec) ----------------
|
|
TotEng = -3406.3504 KinEng = 621.1637 Temp = 286.7719
|
|
PotEng = -4027.5141 E_bond = 0.3062 E_angle = 4.2795
|
|
E_dihed = 0.4732 E_impro = 0.0000 E_vdwl = 745.9082
|
|
E_coul = 14679.7785 E_long = -19458.2596 Press = -742.5464
|
|
Volume = 10983.8651
|
|
SHAKE stats (type/ave/delta) on step 337000
|
|
2 1.09003 2.39331e-07
|
|
4 0.945022 0
|
|
5 1.00002 4.55591e-06
|
|
6 109.47 0.000425081
|
|
---------------- Step 337000 ----- CPU = 921.6134 (sec) ----------------
|
|
TotEng = -3436.7626 KinEng = 624.6742 Temp = 288.3926
|
|
PotEng = -4061.4368 E_bond = 0.1061 E_angle = 4.3888
|
|
E_dihed = 0.0701 E_impro = 0.0000 E_vdwl = 812.8678
|
|
E_coul = 14581.9508 E_long = -19460.8204 Press = 533.1557
|
|
Volume = 10925.2325
|
|
SHAKE stats (type/ave/delta) on step 338000
|
|
2 1.09006 8.52443e-07
|
|
4 0.945048 0
|
|
5 1.00005 6.69775e-06
|
|
6 109.47 0.000568633
|
|
---------------- Step 338000 ----- CPU = 924.1921 (sec) ----------------
|
|
TotEng = -3379.2109 KinEng = 602.5934 Temp = 278.1985
|
|
PotEng = -3981.8043 E_bond = 0.4121 E_angle = 5.6946
|
|
E_dihed = 0.1828 E_impro = 0.0000 E_vdwl = 750.6288
|
|
E_coul = 14718.7744 E_long = -19457.4970 Press = -65.6540
|
|
Volume = 11054.4738
|
|
SHAKE stats (type/ave/delta) on step 339000
|
|
2 1.09011 9.51012e-07
|
|
4 0.945094 1.66533e-15
|
|
5 1.0001 8.23448e-06
|
|
6 109.47 0.000764942
|
|
---------------- Step 339000 ----- CPU = 926.8014 (sec) ----------------
|
|
TotEng = -3414.2719 KinEng = 641.7558 Temp = 296.2786
|
|
PotEng = -4056.0277 E_bond = 0.1620 E_angle = 2.3486
|
|
E_dihed = 1.2024 E_impro = 0.0000 E_vdwl = 778.8560
|
|
E_coul = 14620.9752 E_long = -19459.5719 Press = 343.9042
|
|
Volume = 10800.1570
|
|
SHAKE stats (type/ave/delta) on step 340000
|
|
2 1.08996 1.43333e-06
|
|
4 0.944969 0
|
|
5 0.999968 6.50568e-06
|
|
6 109.47 0.000555453
|
|
---------------- Step 340000 ----- CPU = 929.4352 (sec) ----------------
|
|
TotEng = -3402.4441 KinEng = 627.0532 Temp = 289.4909
|
|
PotEng = -4029.4974 E_bond = 0.1335 E_angle = 3.0058
|
|
E_dihed = 0.8838 E_impro = 0.0000 E_vdwl = 809.7949
|
|
E_coul = 14614.9564 E_long = -19458.2717 Press = 546.9773
|
|
Volume = 11204.1889
|
|
SHAKE stats (type/ave/delta) on step 341000
|
|
2 1.08996 1.61253e-06
|
|
4 0.944968 0
|
|
5 0.999967 8.04491e-06
|
|
6 109.47 0.000611314
|
|
---------------- Step 341000 ----- CPU = 932.0774 (sec) ----------------
|
|
TotEng = -3368.3962 KinEng = 645.3994 Temp = 297.9607
|
|
PotEng = -4013.7956 E_bond = 0.5749 E_angle = 3.7369
|
|
E_dihed = 1.3186 E_impro = 0.0000 E_vdwl = 725.9970
|
|
E_coul = 14714.2026 E_long = -19459.6256 Press = -1126.7207
|
|
Volume = 11126.5158
|
|
SHAKE stats (type/ave/delta) on step 342000
|
|
2 1.08993 4.35882e-07
|
|
4 0.944943 0
|
|
5 0.999941 6.8718e-06
|
|
6 109.47 0.000550902
|
|
---------------- Step 342000 ----- CPU = 934.8137 (sec) ----------------
|
|
TotEng = -3407.4868 KinEng = 640.7403 Temp = 295.8097
|
|
PotEng = -4048.2271 E_bond = 0.0479 E_angle = 3.4542
|
|
E_dihed = 0.0420 E_impro = 0.0000 E_vdwl = 805.0908
|
|
E_coul = 14603.6328 E_long = -19460.4949 Press = 708.4637
|
|
Volume = 10959.4563
|
|
SHAKE stats (type/ave/delta) on step 343000
|
|
2 1.09 9.00996e-08
|
|
4 0.945002 0
|
|
5 1 4.78201e-06
|
|
6 109.47 0.000359249
|
|
---------------- Step 343000 ----- CPU = 937.4802 (sec) ----------------
|
|
TotEng = -3390.2379 KinEng = 660.9922 Temp = 305.1594
|
|
PotEng = -4051.2301 E_bond = 0.2408 E_angle = 4.8843
|
|
E_dihed = 0.3645 E_impro = 0.0000 E_vdwl = 794.3666
|
|
E_coul = 14607.7555 E_long = -19458.8418 Press = 620.3117
|
|
Volume = 10899.8890
|
|
SHAKE stats (type/ave/delta) on step 344000
|
|
2 1.09002 4.60169e-06
|
|
4 0.945026 0
|
|
5 1.00002 2.09864e-05
|
|
6 109.47 0.00112701
|
|
---------------- Step 344000 ----- CPU = 940.0816 (sec) ----------------
|
|
TotEng = -3433.6593 KinEng = 638.7803 Temp = 294.9049
|
|
PotEng = -4072.4396 E_bond = 0.2277 E_angle = 3.7734
|
|
E_dihed = 0.0254 E_impro = 0.0000 E_vdwl = 789.4103
|
|
E_coul = 14592.0533 E_long = -19457.9295 Press = -143.1524
|
|
Volume = 11031.1269
|
|
SHAKE stats (type/ave/delta) on step 345000
|
|
2 1.08988 2.17492e-07
|
|
4 0.9449 0
|
|
5 0.999895 4.48671e-06
|
|
6 109.47 0.000367342
|
|
---------------- Step 345000 ----- CPU = 942.6749 (sec) ----------------
|
|
TotEng = -3432.4564 KinEng = 621.5058 Temp = 286.9298
|
|
PotEng = -4053.9622 E_bond = 0.4170 E_angle = 2.1207
|
|
E_dihed = 0.0592 E_impro = 0.0000 E_vdwl = 770.8199
|
|
E_coul = 14629.9017 E_long = -19457.2806 Press = -232.6881
|
|
Volume = 10960.5556
|
|
SHAKE stats (type/ave/delta) on step 346000
|
|
2 1.09019 3.00699e-07
|
|
4 0.945161 0
|
|
5 1.00017 5.25883e-06
|
|
6 109.47 0.000463024
|
|
---------------- Step 346000 ----- CPU = 945.2273 (sec) ----------------
|
|
TotEng = -3402.3683 KinEng = 609.8599 Temp = 281.5532
|
|
PotEng = -4012.2282 E_bond = 0.7999 E_angle = 5.5666
|
|
E_dihed = 0.7129 E_impro = 0.0000 E_vdwl = 723.1678
|
|
E_coul = 14713.2038 E_long = -19455.6793 Press = -1274.6491
|
|
Volume = 11080.0489
|
|
SHAKE stats (type/ave/delta) on step 347000
|
|
2 1.08995 3.93435e-07
|
|
4 0.944958 0
|
|
5 0.999956 5.05908e-06
|
|
6 109.47 0.000379553
|
|
---------------- Step 347000 ----- CPU = 947.7858 (sec) ----------------
|
|
TotEng = -3368.4728 KinEng = 642.3292 Temp = 296.5433
|
|
PotEng = -4010.8020 E_bond = 0.3404 E_angle = 6.5240
|
|
E_dihed = 0.8610 E_impro = 0.0000 E_vdwl = 737.0592
|
|
E_coul = 14704.7753 E_long = -19460.3619 Press = -541.0762
|
|
Volume = 10914.4871
|
|
SHAKE stats (type/ave/delta) on step 348000
|
|
2 1.0899 1.16577e-06
|
|
4 0.944914 0
|
|
5 0.999911 7.08438e-06
|
|
6 109.47 0.000543422
|
|
---------------- Step 348000 ----- CPU = 950.3552 (sec) ----------------
|
|
TotEng = -3419.5342 KinEng = 629.3282 Temp = 290.5411
|
|
PotEng = -4048.8624 E_bond = 0.3850 E_angle = 4.3314
|
|
E_dihed = 2.9590 E_impro = 0.0000 E_vdwl = 765.3857
|
|
E_coul = 14637.4249 E_long = -19459.3484 Press = -499.0893
|
|
Volume = 11051.4424
|
|
SHAKE stats (type/ave/delta) on step 349000
|
|
2 1.09 8.60693e-07
|
|
4 0.945004 0
|
|
5 1.00001 5.41843e-06
|
|
6 109.47 0.0004383
|
|
---------------- Step 349000 ----- CPU = 952.9103 (sec) ----------------
|
|
TotEng = -3361.7471 KinEng = 684.1125 Temp = 315.8333
|
|
PotEng = -4045.8596 E_bond = 0.4315 E_angle = 5.3871
|
|
E_dihed = 0.3069 E_impro = 0.0000 E_vdwl = 751.4561
|
|
E_coul = 14655.6644 E_long = -19459.1056 Press = -173.6263
|
|
Volume = 10939.6350
|
|
SHAKE stats (type/ave/delta) on step 350000
|
|
2 1.08999 6.24712e-07
|
|
4 0.94499 0
|
|
5 0.999991 5.4768e-06
|
|
6 109.47 0.000475316
|
|
---------------- Step 350000 ----- CPU = 955.4543 (sec) ----------------
|
|
TotEng = -3369.8031 KinEng = 671.5835 Temp = 310.0491
|
|
PotEng = -4041.3865 E_bond = 1.8783 E_angle = 3.4726
|
|
E_dihed = 0.6788 E_impro = 0.0000 E_vdwl = 813.6621
|
|
E_coul = 14600.5253 E_long = -19461.6036 Press = 236.9787
|
|
Volume = 11161.6677
|
|
SHAKE stats (type/ave/delta) on step 351000
|
|
2 1.09005 9.11108e-08
|
|
4 0.945041 0
|
|
5 1.00004 3.34255e-06
|
|
6 109.47 0.000394922
|
|
---------------- Step 351000 ----- CPU = 958.0332 (sec) ----------------
|
|
TotEng = -3343.8507 KinEng = 664.4537 Temp = 306.7575
|
|
PotEng = -4008.3044 E_bond = 1.3011 E_angle = 4.5428
|
|
E_dihed = 0.6040 E_impro = 0.0000 E_vdwl = 720.4954
|
|
E_coul = 14724.5049 E_long = -19459.7524 Press = -43.0571
|
|
Volume = 10708.5891
|
|
SHAKE stats (type/ave/delta) on step 352000
|
|
2 1.09003 1.43683e-06
|
|
4 0.945025 1.11022e-15
|
|
5 1.00003 5.31661e-06
|
|
6 109.47 0.000489608
|
|
---------------- Step 352000 ----- CPU = 960.6190 (sec) ----------------
|
|
TotEng = -3370.0836 KinEng = 664.7002 Temp = 306.8713
|
|
PotEng = -4034.7838 E_bond = 0.3075 E_angle = 6.3900
|
|
E_dihed = 1.0351 E_impro = 0.0000 E_vdwl = 820.5710
|
|
E_coul = 14597.9605 E_long = -19461.0479 Press = 1201.1505
|
|
Volume = 11014.4115
|
|
SHAKE stats (type/ave/delta) on step 353000
|
|
2 1.09005 2.90281e-07
|
|
4 0.94504 0
|
|
5 1.00004 4.24389e-06
|
|
6 109.47 0.00041671
|
|
---------------- Step 353000 ----- CPU = 963.2151 (sec) ----------------
|
|
TotEng = -3396.7370 KinEng = 680.5985 Temp = 314.2111
|
|
PotEng = -4077.3355 E_bond = 1.3754 E_angle = 4.5795
|
|
E_dihed = 0.1629 E_impro = 0.0000 E_vdwl = 829.4198
|
|
E_coul = 14545.5968 E_long = -19458.4699 Press = 783.1188
|
|
Volume = 11003.2725
|
|
SHAKE stats (type/ave/delta) on step 354000
|
|
2 1.0901 1.34589e-07
|
|
4 0.94509 0
|
|
5 1.0001 4.20555e-06
|
|
6 109.47 0.000331448
|
|
---------------- Step 354000 ----- CPU = 965.7793 (sec) ----------------
|
|
TotEng = -3363.3057 KinEng = 633.5304 Temp = 292.4812
|
|
PotEng = -3996.8360 E_bond = 0.6211 E_angle = 4.6341
|
|
E_dihed = 0.1333 E_impro = 0.0000 E_vdwl = 777.3822
|
|
E_coul = 14678.7878 E_long = -19458.3945 Press = 104.7424
|
|
Volume = 11076.4353
|
|
SHAKE stats (type/ave/delta) on step 355000
|
|
2 1.08999 5.22554e-07
|
|
4 0.944988 0
|
|
5 0.999989 4.66601e-06
|
|
6 109.47 0.000406799
|
|
---------------- Step 355000 ----- CPU = 968.3429 (sec) ----------------
|
|
TotEng = -3389.0771 KinEng = 617.7445 Temp = 285.1933
|
|
PotEng = -4006.8216 E_bond = 1.2407 E_angle = 3.0106
|
|
E_dihed = 0.3951 E_impro = 0.0000 E_vdwl = 788.2347
|
|
E_coul = 14656.8155 E_long = -19456.5182 Press = 581.3961
|
|
Volume = 11075.6731
|
|
SHAKE stats (type/ave/delta) on step 356000
|
|
2 1.08991 1.44655e-06
|
|
4 0.944918 0
|
|
5 0.999915 7.47986e-06
|
|
6 109.47 0.00081469
|
|
---------------- Step 356000 ----- CPU = 971.0252 (sec) ----------------
|
|
TotEng = -3439.9410 KinEng = 630.9304 Temp = 291.2808
|
|
PotEng = -4070.8714 E_bond = 0.9479 E_angle = 3.3827
|
|
E_dihed = 1.3911 E_impro = 0.0000 E_vdwl = 779.0181
|
|
E_coul = 14602.8708 E_long = -19458.4819 Press = -189.6904
|
|
Volume = 10905.5340
|
|
SHAKE stats (type/ave/delta) on step 357000
|
|
2 1.08996 8.08719e-07
|
|
4 0.944964 0
|
|
5 0.999962 6.32656e-06
|
|
6 109.47 0.000432077
|
|
---------------- Step 357000 ----- CPU = 973.6083 (sec) ----------------
|
|
TotEng = -3416.6677 KinEng = 639.9816 Temp = 295.4595
|
|
PotEng = -4056.6493 E_bond = 1.0875 E_angle = 3.9305
|
|
E_dihed = 1.2202 E_impro = 0.0000 E_vdwl = 779.5587
|
|
E_coul = 14613.6168 E_long = -19456.0630 Press = -80.7426
|
|
Volume = 10884.8900
|
|
SHAKE stats (type/ave/delta) on step 358000
|
|
2 1.09002 1.54457e-06
|
|
4 0.945021 0
|
|
5 1.00002 6.91059e-06
|
|
6 109.47 0.000485108
|
|
---------------- Step 358000 ----- CPU = 976.1441 (sec) ----------------
|
|
TotEng = -3389.3905 KinEng = 629.9358 Temp = 290.8217
|
|
PotEng = -4019.3263 E_bond = 2.1975 E_angle = 5.0902
|
|
E_dihed = 0.1288 E_impro = 0.0000 E_vdwl = 816.8391
|
|
E_coul = 14613.7045 E_long = -19457.2863 Press = 1048.6951
|
|
Volume = 10960.5374
|
|
SHAKE stats (type/ave/delta) on step 359000
|
|
2 1.08998 4.03038e-07
|
|
4 0.944983 0
|
|
5 0.999983 3.95081e-06
|
|
6 109.47 0.0003599
|
|
---------------- Step 359000 ----- CPU = 978.6960 (sec) ----------------
|
|
TotEng = -3369.1842 KinEng = 659.5520 Temp = 304.4945
|
|
PotEng = -4028.7362 E_bond = 0.0430 E_angle = 3.5922
|
|
E_dihed = 0.6689 E_impro = 0.0000 E_vdwl = 795.6515
|
|
E_coul = 14629.1354 E_long = -19457.8272 Press = 661.8428
|
|
Volume = 10964.2370
|
|
SHAKE stats (type/ave/delta) on step 360000
|
|
2 1.08991 1.54276e-07
|
|
4 0.944925 0
|
|
5 0.999921 4.40322e-06
|
|
6 109.47 0.000348594
|
|
---------------- Step 360000 ----- CPU = 981.2532 (sec) ----------------
|
|
TotEng = -3414.3253 KinEng = 634.8342 Temp = 293.0831
|
|
PotEng = -4049.1595 E_bond = 0.8910 E_angle = 4.4229
|
|
E_dihed = 1.4270 E_impro = 0.0000 E_vdwl = 803.8843
|
|
E_coul = 14597.6928 E_long = -19457.4775 Press = 740.6672
|
|
Volume = 10833.1146
|
|
SHAKE stats (type/ave/delta) on step 361000
|
|
2 1.09007 1.53298e-07
|
|
4 0.945062 0
|
|
5 1.00007 6.3236e-06
|
|
6 109.47 0.000555088
|
|
---------------- Step 361000 ----- CPU = 983.8123 (sec) ----------------
|
|
TotEng = -3419.6168 KinEng = 633.9539 Temp = 292.6767
|
|
PotEng = -4053.5707 E_bond = 0.3851 E_angle = 8.3523
|
|
E_dihed = 1.0677 E_impro = 0.0000 E_vdwl = 777.4639
|
|
E_coul = 14615.1205 E_long = -19455.9601 Press = -545.3135
|
|
Volume = 11143.4937
|
|
SHAKE stats (type/ave/delta) on step 362000
|
|
2 1.09017 4.82497e-07
|
|
4 0.945147 0
|
|
5 1.00016 3.50385e-06
|
|
6 109.47 0.000380458
|
|
---------------- Step 362000 ----- CPU = 986.3649 (sec) ----------------
|
|
TotEng = -3415.9050 KinEng = 651.7951 Temp = 300.9134
|
|
PotEng = -4067.7001 E_bond = 0.6467 E_angle = 3.3454
|
|
E_dihed = 0.1347 E_impro = 0.0000 E_vdwl = 794.3847
|
|
E_coul = 14593.9831 E_long = -19460.1947 Press = 356.4142
|
|
Volume = 10825.8633
|
|
SHAKE stats (type/ave/delta) on step 363000
|
|
2 1.09 1.02327e-06
|
|
4 0.944998 0
|
|
5 0.999998 5.35776e-06
|
|
6 109.47 0.000587195
|
|
---------------- Step 363000 ----- CPU = 988.9445 (sec) ----------------
|
|
TotEng = -3415.4008 KinEng = 664.4238 Temp = 306.7437
|
|
PotEng = -4079.8246 E_bond = 1.1244 E_angle = 2.7894
|
|
E_dihed = 2.5023 E_impro = 0.0000 E_vdwl = 791.0246
|
|
E_coul = 14582.4747 E_long = -19459.7400 Press = 528.4221
|
|
Volume = 10644.1118
|
|
SHAKE stats (type/ave/delta) on step 364000
|
|
2 1.0901 1.83027e-07
|
|
4 0.945089 0
|
|
5 1.0001 4.48008e-06
|
|
6 109.47 0.000417011
|
|
---------------- Step 364000 ----- CPU = 991.5169 (sec) ----------------
|
|
TotEng = -3397.6315 KinEng = 643.4983 Temp = 297.0830
|
|
PotEng = -4041.1297 E_bond = 0.3241 E_angle = 4.3982
|
|
E_dihed = 0.8817 E_impro = 0.0000 E_vdwl = 800.1708
|
|
E_coul = 14610.8548 E_long = -19457.7594 Press = 688.3496
|
|
Volume = 10741.2142
|
|
SHAKE stats (type/ave/delta) on step 365000
|
|
2 1.08996 1.21689e-06
|
|
4 0.944962 0
|
|
5 0.999961 7.01407e-06
|
|
6 109.47 0.00094857
|
|
---------------- Step 365000 ----- CPU = 994.0930 (sec) ----------------
|
|
TotEng = -3369.7137 KinEng = 663.3529 Temp = 306.2493
|
|
PotEng = -4033.0666 E_bond = 0.1600 E_angle = 5.1755
|
|
E_dihed = 2.5894 E_impro = 0.0000 E_vdwl = 796.8338
|
|
E_coul = 14619.3628 E_long = -19457.1882 Press = 518.5631
|
|
Volume = 10904.6449
|
|
SHAKE stats (type/ave/delta) on step 366000
|
|
2 1.09004 2.53743e-06
|
|
4 0.945032 0
|
|
5 1.00003 5.82528e-06
|
|
6 109.47 0.000556876
|
|
---------------- Step 366000 ----- CPU = 996.6629 (sec) ----------------
|
|
TotEng = -3418.2107 KinEng = 630.1748 Temp = 290.9320
|
|
PotEng = -4048.3855 E_bond = 0.1612 E_angle = 5.1763
|
|
E_dihed = 0.6315 E_impro = 0.0000 E_vdwl = 778.4455
|
|
E_coul = 14628.2042 E_long = -19461.0043 Press = 93.6552
|
|
Volume = 10896.8046
|
|
SHAKE stats (type/ave/delta) on step 367000
|
|
2 1.09003 1.65445e-07
|
|
4 0.945024 0
|
|
5 1.00003 4.23119e-06
|
|
6 109.47 0.000376421
|
|
---------------- Step 367000 ----- CPU = 999.2038 (sec) ----------------
|
|
TotEng = -3327.3348 KinEng = 644.1312 Temp = 297.3752
|
|
PotEng = -3971.4660 E_bond = 0.2433 E_angle = 6.7369
|
|
E_dihed = 1.1141 E_impro = 0.0000 E_vdwl = 759.7460
|
|
E_coul = 14718.5460 E_long = -19457.8524 Press = 391.2113
|
|
Volume = 10779.0334
|
|
SHAKE stats (type/ave/delta) on step 368000
|
|
2 1.09019 5.58898e-07
|
|
4 0.945168 0
|
|
5 1.00018 4.92156e-06
|
|
6 109.47 0.000421761
|
|
---------------- Step 368000 ----- CPU = 1001.9007 (sec) ----------------
|
|
TotEng = -3360.9713 KinEng = 656.4727 Temp = 303.0729
|
|
PotEng = -4017.4440 E_bond = 1.5383 E_angle = 3.2507
|
|
E_dihed = 0.1113 E_impro = 0.0000 E_vdwl = 772.9457
|
|
E_coul = 14663.5058 E_long = -19458.7959 Press = -241.1797
|
|
Volume = 11238.7651
|
|
SHAKE stats (type/ave/delta) on step 369000
|
|
2 1.09001 1.26109e-06
|
|
4 0.945007 0
|
|
5 1.00001 5.75203e-06
|
|
6 109.47 0.000437532
|
|
---------------- Step 369000 ----- CPU = 1004.4431 (sec) ----------------
|
|
TotEng = -3420.9689 KinEng = 651.4918 Temp = 300.7734
|
|
PotEng = -4072.4607 E_bond = 0.5657 E_angle = 6.3313
|
|
E_dihed = 0.2001 E_impro = 0.0000 E_vdwl = 789.0680
|
|
E_coul = 14590.8670 E_long = -19459.4929 Press = -81.3844
|
|
Volume = 11068.5286
|
|
SHAKE stats (type/ave/delta) on step 370000
|
|
2 1.09004 1.67595e-06
|
|
4 0.945035 0
|
|
5 1.00004 6.42861e-06
|
|
6 109.47 0.000588166
|
|
---------------- Step 370000 ----- CPU = 1007.0292 (sec) ----------------
|
|
TotEng = -3327.5610 KinEng = 640.2018 Temp = 295.5612
|
|
PotEng = -3967.7628 E_bond = 0.0276 E_angle = 8.0188
|
|
E_dihed = 1.3706 E_impro = 0.0000 E_vdwl = 748.9866
|
|
E_coul = 14733.2884 E_long = -19459.4549 Press = -21.9904
|
|
Volume = 11018.1724
|
|
SHAKE stats (type/ave/delta) on step 371000
|
|
2 1.08994 2.87188e-06
|
|
4 0.944948 0
|
|
5 0.999947 8.12409e-06
|
|
6 109.47 0.000595365
|
|
---------------- Step 371000 ----- CPU = 1009.5918 (sec) ----------------
|
|
TotEng = -3403.5032 KinEng = 646.5914 Temp = 298.5110
|
|
PotEng = -4050.0946 E_bond = 0.2666 E_angle = 5.9907
|
|
E_dihed = 2.9927 E_impro = 0.0000 E_vdwl = 771.1343
|
|
E_coul = 14631.2421 E_long = -19461.7210 Press = 284.1823
|
|
Volume = 10746.0394
|
|
SHAKE stats (type/ave/delta) on step 372000
|
|
2 1.08989 1.90111e-06
|
|
4 0.944907 0
|
|
5 0.999903 5.75999e-06
|
|
6 109.47 0.000962623
|
|
---------------- Step 372000 ----- CPU = 1012.2348 (sec) ----------------
|
|
TotEng = -3409.2717 KinEng = 641.9015 Temp = 296.3458
|
|
PotEng = -4051.1732 E_bond = 0.5124 E_angle = 1.4811
|
|
E_dihed = 0.7488 E_impro = 0.0000 E_vdwl = 782.1144
|
|
E_coul = 14626.5192 E_long = -19462.5491 Press = 144.0395
|
|
Volume = 10782.9578
|
|
SHAKE stats (type/ave/delta) on step 373000
|
|
2 1.09003 4.84916e-06
|
|
4 0.945026 0
|
|
5 1.00003 1.085e-05
|
|
6 109.47 0.00074435
|
|
---------------- Step 373000 ----- CPU = 1014.8741 (sec) ----------------
|
|
TotEng = -3452.1102 KinEng = 617.6343 Temp = 285.1425
|
|
PotEng = -4069.7446 E_bond = 0.6402 E_angle = 4.1360
|
|
E_dihed = 0.6942 E_impro = 0.0000 E_vdwl = 769.5586
|
|
E_coul = 14617.3530 E_long = -19462.1265 Press = -536.3621
|
|
Volume = 10891.1409
|
|
SHAKE stats (type/ave/delta) on step 374000
|
|
2 1.09008 4.25934e-07
|
|
4 0.94507 0
|
|
5 1.00007 3.82848e-06
|
|
6 109.47 0.000337267
|
|
---------------- Step 374000 ----- CPU = 1017.4545 (sec) ----------------
|
|
TotEng = -3325.3306 KinEng = 673.1241 Temp = 310.7604
|
|
PotEng = -3998.4547 E_bond = 0.1821 E_angle = 4.7404
|
|
E_dihed = 0.3110 E_impro = 0.0000 E_vdwl = 797.8248
|
|
E_coul = 14657.6551 E_long = -19459.1681 Press = 1115.9730
|
|
Volume = 10785.4750
|
|
SHAKE stats (type/ave/delta) on step 375000
|
|
2 1.09001 5.95238e-07
|
|
4 0.945011 0
|
|
5 1.00001 5.36711e-06
|
|
6 109.47 0.00043397
|
|
---------------- Step 375000 ----- CPU = 1020.0041 (sec) ----------------
|
|
TotEng = -3453.5139 KinEng = 624.9600 Temp = 288.5245
|
|
PotEng = -4078.4739 E_bond = 0.2786 E_angle = 6.7064
|
|
E_dihed = 1.0338 E_impro = 0.0000 E_vdwl = 809.7123
|
|
E_coul = 14563.3937 E_long = -19459.5988 Press = 591.1202
|
|
Volume = 10833.7424
|
|
SHAKE stats (type/ave/delta) on step 376000
|
|
2 1.09001 1.68851e-06
|
|
4 0.945009 0
|
|
5 1.00001 5.89973e-06
|
|
6 109.47 0.000456067
|
|
---------------- Step 376000 ----- CPU = 1022.5732 (sec) ----------------
|
|
TotEng = -3367.3986 KinEng = 661.0696 Temp = 305.1951
|
|
PotEng = -4028.4682 E_bond = 0.0468 E_angle = 4.7086
|
|
E_dihed = 1.0113 E_impro = 0.0000 E_vdwl = 757.5725
|
|
E_coul = 14668.4916 E_long = -19460.2990 Press = -317.5986
|
|
Volume = 11039.4056
|
|
SHAKE stats (type/ave/delta) on step 377000
|
|
2 1.08997 1.06029e-06
|
|
4 0.944978 0
|
|
5 0.999978 3.82015e-06
|
|
6 109.47 0.000386119
|
|
---------------- Step 377000 ----- CPU = 1025.1648 (sec) ----------------
|
|
TotEng = -3365.0239 KinEng = 665.4695 Temp = 307.2264
|
|
PotEng = -4030.4933 E_bond = 0.9304 E_angle = 6.4477
|
|
E_dihed = 0.7580 E_impro = 0.0000 E_vdwl = 745.6478
|
|
E_coul = 14673.2106 E_long = -19457.4879 Press = -662.5103
|
|
Volume = 11075.8040
|
|
SHAKE stats (type/ave/delta) on step 378000
|
|
2 1.09006 1.44769e-06
|
|
4 0.945051 0
|
|
5 1.00005 5.12361e-06
|
|
6 109.47 0.000455111
|
|
---------------- Step 378000 ----- CPU = 1027.7772 (sec) ----------------
|
|
TotEng = -3365.8753 KinEng = 623.5587 Temp = 287.8775
|
|
PotEng = -3989.4340 E_bond = 1.1487 E_angle = 7.0157
|
|
E_dihed = 0.1033 E_impro = 0.0000 E_vdwl = 798.0333
|
|
E_coul = 14663.2095 E_long = -19458.9445 Press = 699.8443
|
|
Volume = 11160.8866
|
|
SHAKE stats (type/ave/delta) on step 379000
|
|
2 1.0899 2.64303e-07
|
|
4 0.94491 0
|
|
5 0.999906 3.95684e-06
|
|
6 109.47 0.000343596
|
|
---------------- Step 379000 ----- CPU = 1030.4947 (sec) ----------------
|
|
TotEng = -3296.6981 KinEng = 683.1723 Temp = 315.3993
|
|
PotEng = -3979.8704 E_bond = 1.5848 E_angle = 8.3017
|
|
E_dihed = 0.8620 E_impro = 0.0000 E_vdwl = 759.4307
|
|
E_coul = 14708.7622 E_long = -19458.8117 Press = -21.0789
|
|
Volume = 11273.9167
|
|
SHAKE stats (type/ave/delta) on step 380000
|
|
2 1.09005 1.66664e-05
|
|
4 0.94505 0
|
|
5 1.00005 1.1356e-05
|
|
6 109.47 0.000798083
|
|
---------------- Step 380000 ----- CPU = 1033.1414 (sec) ----------------
|
|
TotEng = -3362.1202 KinEng = 666.9848 Temp = 307.9260
|
|
PotEng = -4029.1050 E_bond = 1.5648 E_angle = 7.6256
|
|
E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 793.3390
|
|
E_coul = 14624.2263 E_long = -19455.9643 Press = 192.0930
|
|
Volume = 10972.4588
|
|
SHAKE stats (type/ave/delta) on step 381000
|
|
2 1.08992 3.46615e-07
|
|
4 0.944927 0
|
|
5 0.999923 3.89103e-06
|
|
6 109.47 0.000365789
|
|
---------------- Step 381000 ----- CPU = 1035.7199 (sec) ----------------
|
|
TotEng = -3409.6707 KinEng = 641.8198 Temp = 296.3081
|
|
PotEng = -4051.4904 E_bond = 0.2160 E_angle = 9.8292
|
|
E_dihed = 1.0151 E_impro = 0.0000 E_vdwl = 759.0872
|
|
E_coul = 14638.4008 E_long = -19460.0387 Press = -551.5938
|
|
Volume = 11029.5949
|
|
SHAKE stats (type/ave/delta) on step 382000
|
|
2 1.08999 1.9823e-06
|
|
4 0.944995 1.33227e-15
|
|
5 0.999995 4.96934e-06
|
|
6 109.47 0.00050789
|
|
---------------- Step 382000 ----- CPU = 1038.3048 (sec) ----------------
|
|
TotEng = -3377.4998 KinEng = 659.2296 Temp = 304.3457
|
|
PotEng = -4036.7294 E_bond = 1.4601 E_angle = 5.4320
|
|
E_dihed = 0.3212 E_impro = 0.0000 E_vdwl = 798.1926
|
|
E_coul = 14615.5075 E_long = -19457.6428 Press = 534.0706
|
|
Volume = 11135.5734
|
|
SHAKE stats (type/ave/delta) on step 383000
|
|
2 1.0899 2.28044e-06
|
|
4 0.944911 0
|
|
5 0.999906 7.77522e-06
|
|
6 109.47 0.000633106
|
|
---------------- Step 383000 ----- CPU = 1040.9349 (sec) ----------------
|
|
TotEng = -3417.7270 KinEng = 618.3049 Temp = 285.4520
|
|
PotEng = -4036.0319 E_bond = 0.0761 E_angle = 9.1176
|
|
E_dihed = 0.1611 E_impro = 0.0000 E_vdwl = 753.6281
|
|
E_coul = 14660.7560 E_long = -19459.7707 Press = -425.0776
|
|
Volume = 10987.7702
|
|
SHAKE stats (type/ave/delta) on step 384000
|
|
2 1.08998 4.51689e-06
|
|
4 0.944981 0
|
|
5 0.999979 9.35285e-06
|
|
6 109.47 0.000814375
|
|
---------------- Step 384000 ----- CPU = 1043.5534 (sec) ----------------
|
|
TotEng = -3371.6520 KinEng = 663.0271 Temp = 306.0989
|
|
PotEng = -4034.6791 E_bond = 0.4326 E_angle = 5.5704
|
|
E_dihed = 0.7258 E_impro = 0.0000 E_vdwl = 795.7150
|
|
E_coul = 14621.6011 E_long = -19458.7239 Press = 622.4496
|
|
Volume = 10900.2691
|
|
SHAKE stats (type/ave/delta) on step 385000
|
|
2 1.08997 9.95225e-07
|
|
4 0.944978 0
|
|
5 0.999977 3.94902e-06
|
|
6 109.47 0.000371919
|
|
---------------- Step 385000 ----- CPU = 1046.2193 (sec) ----------------
|
|
TotEng = -3372.3405 KinEng = 652.4245 Temp = 301.2040
|
|
PotEng = -4024.7651 E_bond = 2.0847 E_angle = 6.4831
|
|
E_dihed = 0.8084 E_impro = 0.0000 E_vdwl = 735.4204
|
|
E_coul = 14687.6707 E_long = -19457.2324 Press = -415.2459
|
|
Volume = 10717.5274
|
|
SHAKE stats (type/ave/delta) on step 386000
|
|
2 1.09008 9.48672e-07
|
|
4 0.945069 0
|
|
5 1.00007 7.4369e-06
|
|
6 109.47 0.000638701
|
|
---------------- Step 386000 ----- CPU = 1048.8721 (sec) ----------------
|
|
TotEng = -3396.6582 KinEng = 662.0665 Temp = 305.6554
|
|
PotEng = -4058.7247 E_bond = 0.5985 E_angle = 7.2228
|
|
E_dihed = 0.4633 E_impro = 0.0000 E_vdwl = 796.4731
|
|
E_coul = 14597.4985 E_long = -19460.9809 Press = 795.8012
|
|
Volume = 10665.8854
|
|
SHAKE stats (type/ave/delta) on step 387000
|
|
2 1.09004 2.11221e-06
|
|
4 0.945031 0
|
|
5 1.00003 6.48732e-06
|
|
6 109.47 0.000512434
|
|
---------------- Step 387000 ----- CPU = 1051.5388 (sec) ----------------
|
|
TotEng = -3362.9528 KinEng = 666.7547 Temp = 307.8198
|
|
PotEng = -4029.7075 E_bond = 0.8760 E_angle = 3.7303
|
|
E_dihed = 1.0262 E_impro = 0.0000 E_vdwl = 754.0699
|
|
E_coul = 14671.7883 E_long = -19461.1982 Press = 103.4223
|
|
Volume = 10730.3675
|
|
SHAKE stats (type/ave/delta) on step 388000
|
|
2 1.09002 8.76618e-07
|
|
4 0.945017 0
|
|
5 1.00002 3.90192e-06
|
|
6 109.47 0.000405256
|
|
---------------- Step 388000 ----- CPU = 1054.1748 (sec) ----------------
|
|
TotEng = -3384.0895 KinEng = 631.0467 Temp = 291.3345
|
|
PotEng = -4015.1362 E_bond = 1.1047 E_angle = 6.7802
|
|
E_dihed = 0.9865 E_impro = 0.0000 E_vdwl = 794.3548
|
|
E_coul = 14641.7277 E_long = -19460.0900 Press = 351.8763
|
|
Volume = 10963.1140
|
|
SHAKE stats (type/ave/delta) on step 389000
|
|
2 1.09013 3.87097e-06
|
|
4 0.945111 0
|
|
5 1.00012 7.91888e-06
|
|
6 109.47 0.000629833
|
|
---------------- Step 389000 ----- CPU = 1056.8591 (sec) ----------------
|
|
TotEng = -3362.3573 KinEng = 670.0350 Temp = 309.3342
|
|
PotEng = -4032.3924 E_bond = 0.2203 E_angle = 2.6360
|
|
E_dihed = 0.9301 E_impro = 0.0000 E_vdwl = 796.6525
|
|
E_coul = 14625.4994 E_long = -19458.3307 Press = 624.9402
|
|
Volume = 10869.5334
|
|
SHAKE stats (type/ave/delta) on step 390000
|
|
2 1.0899 2.73641e-07
|
|
4 0.944916 0
|
|
5 0.999912 3.74705e-06
|
|
6 109.47 0.000346959
|
|
---------------- Step 390000 ----- CPU = 1059.5962 (sec) ----------------
|
|
TotEng = -3402.9172 KinEng = 647.7452 Temp = 299.0437
|
|
PotEng = -4050.6624 E_bond = 0.2310 E_angle = 5.7070
|
|
E_dihed = 1.3889 E_impro = 0.0000 E_vdwl = 748.8665
|
|
E_coul = 14651.8797 E_long = -19458.7354 Press = -592.7639
|
|
Volume = 10936.9368
|
|
SHAKE stats (type/ave/delta) on step 391000
|
|
2 1.09009 2.83994e-06
|
|
4 0.945078 0
|
|
5 1.00008 7.02932e-06
|
|
6 109.47 0.000648133
|
|
---------------- Step 391000 ----- CPU = 1062.3482 (sec) ----------------
|
|
TotEng = -3428.8963 KinEng = 637.2429 Temp = 294.1951
|
|
PotEng = -4066.1392 E_bond = 0.9567 E_angle = 10.9847
|
|
E_dihed = 0.3936 E_impro = 0.0000 E_vdwl = 800.8501
|
|
E_coul = 14581.9769 E_long = -19461.3011 Press = 476.5676
|
|
Volume = 10867.7017
|
|
SHAKE stats (type/ave/delta) on step 392000
|
|
2 1.08997 1.55454e-06
|
|
4 0.944976 0
|
|
5 0.999976 3.6703e-06
|
|
6 109.47 0.000374294
|
|
---------------- Step 392000 ----- CPU = 1065.0321 (sec) ----------------
|
|
TotEng = -3377.1154 KinEng = 655.2900 Temp = 302.5269
|
|
PotEng = -4032.4054 E_bond = 1.7029 E_angle = 5.3765
|
|
E_dihed = 0.3152 E_impro = 0.0000 E_vdwl = 775.2355
|
|
E_coul = 14646.3785 E_long = -19461.4139 Press = 39.0223
|
|
Volume = 10913.4675
|
|
SHAKE stats (type/ave/delta) on step 393000
|
|
2 1.09011 7.40786e-07
|
|
4 0.945096 0
|
|
5 1.0001 5.20537e-06
|
|
6 109.47 0.000465373
|
|
---------------- Step 393000 ----- CPU = 1067.8039 (sec) ----------------
|
|
TotEng = -3358.7712 KinEng = 635.8920 Temp = 293.5714
|
|
PotEng = -3994.6632 E_bond = 1.5201 E_angle = 4.6910
|
|
E_dihed = 0.5711 E_impro = 0.0000 E_vdwl = 779.3491
|
|
E_coul = 14676.5807 E_long = -19457.3751 Press = 342.5736
|
|
Volume = 11146.9534
|
|
SHAKE stats (type/ave/delta) on step 394000
|
|
2 1.09004 6.32115e-06
|
|
4 0.945035 0
|
|
5 1.00004 7.22076e-06
|
|
6 109.47 0.000775351
|
|
---------------- Step 394000 ----- CPU = 1070.5550 (sec) ----------------
|
|
TotEng = -3429.1750 KinEng = 649.1682 Temp = 299.7007
|
|
PotEng = -4078.3433 E_bond = 0.3161 E_angle = 4.6339
|
|
E_dihed = 0.1315 E_impro = 0.0000 E_vdwl = 808.1884
|
|
E_coul = 14567.6979 E_long = -19459.3111 Press = 186.4112
|
|
Volume = 11031.2754
|
|
SHAKE stats (type/ave/delta) on step 395000
|
|
2 1.08997 2.28565e-06
|
|
4 0.944976 0
|
|
5 0.999974 6.93838e-06
|
|
6 109.47 0.000578049
|
|
---------------- Step 395000 ----- CPU = 1073.2961 (sec) ----------------
|
|
TotEng = -3291.8963 KinEng = 664.6987 Temp = 306.8706
|
|
PotEng = -3956.5951 E_bond = 0.5199 E_angle = 6.3359
|
|
E_dihed = 1.4793 E_impro = 0.0000 E_vdwl = 771.5608
|
|
E_coul = 14719.7121 E_long = -19456.2030 Press = 450.5856
|
|
Volume = 11095.2181
|
|
SHAKE stats (type/ave/delta) on step 396000
|
|
2 1.09012 4.04309e-06
|
|
4 0.945104 0
|
|
5 1.00011 1.42169e-05
|
|
6 109.47 0.00104096
|
|
---------------- Step 396000 ----- CPU = 1076.0487 (sec) ----------------
|
|
TotEng = -3399.3454 KinEng = 630.2841 Temp = 290.9825
|
|
PotEng = -4029.6295 E_bond = 1.7920 E_angle = 3.7241
|
|
E_dihed = 0.6917 E_impro = 0.0000 E_vdwl = 766.3331
|
|
E_coul = 14658.0205 E_long = -19460.1910 Press = 69.3557
|
|
Volume = 11049.1607
|
|
SHAKE stats (type/ave/delta) on step 397000
|
|
2 1.08997 4.2805e-06
|
|
4 0.944972 0
|
|
5 0.99997 1.10277e-05
|
|
6 109.47 0.00107137
|
|
---------------- Step 397000 ----- CPU = 1078.6930 (sec) ----------------
|
|
TotEng = -3353.5410 KinEng = 653.9818 Temp = 301.9230
|
|
PotEng = -4007.5228 E_bond = 0.4617 E_angle = 5.1694
|
|
E_dihed = 0.5122 E_impro = 0.0000 E_vdwl = 738.3011
|
|
E_coul = 14702.7693 E_long = -19454.7365 Press = -677.0815
|
|
Volume = 11126.5118
|
|
SHAKE stats (type/ave/delta) on step 398000
|
|
2 1.09006 3.09703e-07
|
|
4 0.945051 0
|
|
5 1.00005 4.60507e-06
|
|
6 109.47 0.000428017
|
|
---------------- Step 398000 ----- CPU = 1081.3813 (sec) ----------------
|
|
TotEng = -3408.2025 KinEng = 637.7904 Temp = 294.4479
|
|
PotEng = -4045.9929 E_bond = 0.3944 E_angle = 4.7186
|
|
E_dihed = 0.2104 E_impro = 0.0000 E_vdwl = 767.3423
|
|
E_coul = 14640.1409 E_long = -19458.7995 Press = -317.2515
|
|
Volume = 10980.3878
|
|
SHAKE stats (type/ave/delta) on step 399000
|
|
2 1.08997 3.18875e-06
|
|
4 0.944973 1.44329e-15
|
|
5 0.999972 1.15364e-05
|
|
6 109.47 0.000800911
|
|
---------------- Step 399000 ----- CPU = 1084.0652 (sec) ----------------
|
|
TotEng = -3409.7969 KinEng = 663.3407 Temp = 306.2437
|
|
PotEng = -4073.1376 E_bond = 0.8821 E_angle = 5.1955
|
|
E_dihed = 0.9556 E_impro = 0.0000 E_vdwl = 792.6708
|
|
E_coul = 14586.0640 E_long = -19458.9055 Press = 23.5345
|
|
Volume = 10888.8666
|
|
SHAKE stats (type/ave/delta) on step 400000
|
|
2 1.09003 3.96262e-07
|
|
4 0.945024 0
|
|
5 1.00003 4.01749e-06
|
|
6 109.47 0.000462641
|
|
---------------- Step 400000 ----- CPU = 1086.6418 (sec) ----------------
|
|
TotEng = -3386.4765 KinEng = 663.1678 Temp = 306.1639
|
|
PotEng = -4049.6443 E_bond = 0.3180 E_angle = 4.0703
|
|
E_dihed = 0.8474 E_impro = 0.0000 E_vdwl = 789.0827
|
|
E_coul = 14613.3357 E_long = -19457.2984 Press = -204.7675
|
|
Volume = 11188.8484
|
|
SHAKE stats (type/ave/delta) on step 401000
|
|
2 1.08999 6.65662e-07
|
|
4 0.944988 0
|
|
5 0.999989 4.68013e-06
|
|
6 109.47 0.000451386
|
|
---------------- Step 401000 ----- CPU = 1089.2502 (sec) ----------------
|
|
TotEng = -3411.5984 KinEng = 650.9343 Temp = 300.5160
|
|
PotEng = -4062.5327 E_bond = 0.3558 E_angle = 3.7416
|
|
E_dihed = 0.4767 E_impro = 0.0000 E_vdwl = 867.0204
|
|
E_coul = 14524.0751 E_long = -19458.2023 Press = 1454.2794
|
|
Volume = 10980.5364
|
|
SHAKE stats (type/ave/delta) on step 402000
|
|
2 1.0899 6.11727e-07
|
|
4 0.944917 0
|
|
5 0.999913 4.56067e-06
|
|
6 109.47 0.000394276
|
|
---------------- Step 402000 ----- CPU = 1092.0698 (sec) ----------------
|
|
TotEng = -3365.1367 KinEng = 647.4896 Temp = 298.9257
|
|
PotEng = -4012.6263 E_bond = 0.6777 E_angle = 4.5882
|
|
E_dihed = 0.1242 E_impro = 0.0000 E_vdwl = 791.5296
|
|
E_coul = 14648.3188 E_long = -19457.8647 Press = 624.4851
|
|
Volume = 10780.9556
|
|
SHAKE stats (type/ave/delta) on step 403000
|
|
2 1.08994 1.47382e-06
|
|
4 0.944945 0
|
|
5 0.999944 6.86875e-06
|
|
6 109.47 0.000740697
|
|
---------------- Step 403000 ----- CPU = 1094.7553 (sec) ----------------
|
|
TotEng = -3401.2591 KinEng = 639.2374 Temp = 295.1159
|
|
PotEng = -4040.4965 E_bond = 0.4185 E_angle = 5.0699
|
|
E_dihed = 0.6322 E_impro = 0.0000 E_vdwl = 751.6828
|
|
E_coul = 14661.3032 E_long = -19459.6032 Press = -540.9287
|
|
Volume = 10955.6094
|
|
SHAKE stats (type/ave/delta) on step 404000
|
|
2 1.09002 6.32069e-07
|
|
4 0.945016 0
|
|
5 1.00002 6.31584e-06
|
|
6 109.47 0.000550777
|
|
---------------- Step 404000 ----- CPU = 1097.4292 (sec) ----------------
|
|
TotEng = -3363.7142 KinEng = 659.5637 Temp = 304.4999
|
|
PotEng = -4023.2778 E_bond = 0.0442 E_angle = 3.8407
|
|
E_dihed = 0.4261 E_impro = 0.0000 E_vdwl = 766.2439
|
|
E_coul = 14663.5670 E_long = -19457.3998 Press = -9.3863
|
|
Volume = 10992.4457
|
|
SHAKE stats (type/ave/delta) on step 405000
|
|
2 1.09009 3.04236e-07
|
|
4 0.945079 0
|
|
5 1.00008 3.77345e-06
|
|
6 109.47 0.000359307
|
|
---------------- Step 405000 ----- CPU = 1100.0572 (sec) ----------------
|
|
TotEng = -3403.2517 KinEng = 635.3275 Temp = 293.3108
|
|
PotEng = -4038.5792 E_bond = 1.4154 E_angle = 3.7594
|
|
E_dihed = 0.1595 E_impro = 0.0000 E_vdwl = 764.8157
|
|
E_coul = 14648.9440 E_long = -19457.6732 Press = -442.5040
|
|
Volume = 11033.3848
|
|
SHAKE stats (type/ave/delta) on step 406000
|
|
2 1.09005 1.7731e-06
|
|
4 0.945041 0
|
|
5 1.00004 4.40919e-06
|
|
6 109.47 0.000599236
|
|
---------------- Step 406000 ----- CPU = 1102.6852 (sec) ----------------
|
|
TotEng = -3383.6161 KinEng = 649.9418 Temp = 300.0578
|
|
PotEng = -4033.5579 E_bond = 0.4743 E_angle = 3.6868
|
|
E_dihed = 0.4624 E_impro = 0.0000 E_vdwl = 817.9267
|
|
E_coul = 14602.7139 E_long = -19458.8221 Press = 1081.9330
|
|
Volume = 10815.2195
|
|
SHAKE stats (type/ave/delta) on step 407000
|
|
2 1.09008 1.01657e-08
|
|
4 0.945065 0
|
|
5 1.00007 3.76444e-06
|
|
6 109.47 0.000372816
|
|
---------------- Step 407000 ----- CPU = 1105.3764 (sec) ----------------
|
|
TotEng = -3413.2125 KinEng = 655.8914 Temp = 302.8045
|
|
PotEng = -4069.1039 E_bond = 0.4518 E_angle = 2.9189
|
|
E_dihed = 0.1990 E_impro = 0.0000 E_vdwl = 783.3186
|
|
E_coul = 14602.3829 E_long = -19458.3750 Press = 348.2437
|
|
Volume = 10866.4416
|
|
SHAKE stats (type/ave/delta) on step 408000
|
|
2 1.09008 4.57226e-08
|
|
4 0.945067 0
|
|
5 1.00007 3.95424e-06
|
|
6 109.47 0.000369218
|
|
---------------- Step 408000 ----- CPU = 1107.9937 (sec) ----------------
|
|
TotEng = -3419.0252 KinEng = 617.6376 Temp = 285.1440
|
|
PotEng = -4036.6629 E_bond = 0.1338 E_angle = 5.6320
|
|
E_dihed = 0.9862 E_impro = 0.0000 E_vdwl = 727.4111
|
|
E_coul = 14688.5222 E_long = -19459.3482 Press = -1443.4192
|
|
Volume = 11245.2527
|
|
SHAKE stats (type/ave/delta) on step 409000
|
|
2 1.09011 1.13241e-06
|
|
4 0.945094 0
|
|
5 1.0001 6.20234e-06
|
|
6 109.47 0.000603942
|
|
---------------- Step 409000 ----- CPU = 1110.6242 (sec) ----------------
|
|
TotEng = -3396.2407 KinEng = 627.3505 Temp = 289.6281
|
|
PotEng = -4023.5912 E_bond = 0.1506 E_angle = 4.5930
|
|
E_dihed = 1.5274 E_impro = 0.0000 E_vdwl = 723.8981
|
|
E_coul = 14708.1429 E_long = -19461.9031 Press = -1248.6783
|
|
Volume = 11244.2678
|
|
SHAKE stats (type/ave/delta) on step 410000
|
|
2 1.09005 2.74878e-07
|
|
4 0.945044 1.55431e-15
|
|
5 1.00005 4.09312e-06
|
|
6 109.47 0.00042162
|
|
---------------- Step 410000 ----- CPU = 1113.2526 (sec) ----------------
|
|
TotEng = -3338.1463 KinEng = 667.6865 Temp = 308.2500
|
|
PotEng = -4005.8328 E_bond = 0.5701 E_angle = 5.8969
|
|
E_dihed = 1.4542 E_impro = 0.0000 E_vdwl = 753.5213
|
|
E_coul = 14692.1362 E_long = -19459.4116 Press = 446.1777
|
|
Volume = 10726.8920
|
|
SHAKE stats (type/ave/delta) on step 411000
|
|
2 1.09006 3.1532e-06
|
|
4 0.945054 0
|
|
5 1.00006 8.26356e-06
|
|
6 109.47 0.000614803
|
|
---------------- Step 411000 ----- CPU = 1115.9058 (sec) ----------------
|
|
TotEng = -3347.4607 KinEng = 617.1957 Temp = 284.9400
|
|
PotEng = -3964.6564 E_bond = 1.3773 E_angle = 6.6315
|
|
E_dihed = 0.5039 E_impro = 0.0000 E_vdwl = 767.5996
|
|
E_coul = 14716.2154 E_long = -19456.9840 Press = 768.8275
|
|
Volume = 10885.1250
|
|
SHAKE stats (type/ave/delta) on step 412000
|
|
2 1.08996 7.0283e-06
|
|
4 0.944972 0
|
|
5 0.999968 1.47897e-05
|
|
6 109.47 0.00101222
|
|
---------------- Step 412000 ----- CPU = 1118.5552 (sec) ----------------
|
|
TotEng = -3358.0157 KinEng = 659.6362 Temp = 304.5334
|
|
PotEng = -4017.6519 E_bond = 0.8774 E_angle = 9.1682
|
|
E_dihed = 0.3545 E_impro = 0.0000 E_vdwl = 754.6942
|
|
E_coul = 14675.8318 E_long = -19458.5781 Press = -311.1462
|
|
Volume = 10999.4064
|
|
SHAKE stats (type/ave/delta) on step 413000
|
|
2 1.08993 1.96395e-06
|
|
4 0.944938 0
|
|
5 0.999939 6.87463e-06
|
|
6 109.47 0.000754879
|
|
---------------- Step 413000 ----- CPU = 1121.4588 (sec) ----------------
|
|
TotEng = -3434.1085 KinEng = 654.2670 Temp = 302.0546
|
|
PotEng = -4088.3755 E_bond = 0.1557 E_angle = 1.9165
|
|
E_dihed = 1.6546 E_impro = 0.0000 E_vdwl = 762.4224
|
|
E_coul = 14606.8211 E_long = -19461.3457 Press = -326.5846
|
|
Volume = 10892.2093
|
|
SHAKE stats (type/ave/delta) on step 414000
|
|
2 1.09012 2.13626e-07
|
|
4 0.945104 0
|
|
5 1.00011 3.92204e-06
|
|
6 109.47 0.000394333
|
|
---------------- Step 414000 ----- CPU = 1124.2456 (sec) ----------------
|
|
TotEng = -3412.7716 KinEng = 670.7685 Temp = 309.6728
|
|
PotEng = -4083.5400 E_bond = 0.1406 E_angle = 5.4945
|
|
E_dihed = 0.7024 E_impro = 0.0000 E_vdwl = 768.8777
|
|
E_coul = 14598.5111 E_long = -19457.2664 Press = -384.3654
|
|
Volume = 10882.2471
|
|
SHAKE stats (type/ave/delta) on step 415000
|
|
2 1.08999 2.35123e-07
|
|
4 0.944995 0
|
|
5 0.999995 4.14209e-06
|
|
6 109.47 0.000377726
|
|
---------------- Step 415000 ----- CPU = 1127.0083 (sec) ----------------
|
|
TotEng = -3357.8094 KinEng = 684.2102 Temp = 315.8784
|
|
PotEng = -4042.0195 E_bond = 0.0922 E_angle = 8.4607
|
|
E_dihed = 0.9494 E_impro = 0.0000 E_vdwl = 753.1601
|
|
E_coul = 14652.6815 E_long = -19457.3635 Press = -773.1809
|
|
Volume = 11318.6144
|
|
SHAKE stats (type/ave/delta) on step 416000
|
|
2 1.09006 1.95921e-07
|
|
4 0.945053 0
|
|
5 1.00006 4.22833e-06
|
|
6 109.47 0.000400053
|
|
---------------- Step 416000 ----- CPU = 1129.7663 (sec) ----------------
|
|
TotEng = -3346.6121 KinEng = 661.6817 Temp = 305.4777
|
|
PotEng = -4008.2938 E_bond = 0.0745 E_angle = 8.2730
|
|
E_dihed = 0.9406 E_impro = 0.0000 E_vdwl = 759.5602
|
|
E_coul = 14683.0969 E_long = -19460.2390 Press = -315.8560
|
|
Volume = 11019.2115
|
|
SHAKE stats (type/ave/delta) on step 417000
|
|
2 1.09004 7.98e-07
|
|
4 0.945038 0
|
|
5 1.00004 5.31259e-06
|
|
6 109.47 0.000495063
|
|
---------------- Step 417000 ----- CPU = 1132.5517 (sec) ----------------
|
|
TotEng = -3349.7992 KinEng = 647.2841 Temp = 298.8308
|
|
PotEng = -3997.0833 E_bond = 0.3352 E_angle = 4.7582
|
|
E_dihed = 0.9635 E_impro = 0.0000 E_vdwl = 753.9050
|
|
E_coul = 14699.7212 E_long = -19456.7663 Press = -155.5025
|
|
Volume = 10923.1130
|
|
SHAKE stats (type/ave/delta) on step 418000
|
|
2 1.0899 3.8179e-06
|
|
4 0.944909 0
|
|
5 0.999905 6.95091e-06
|
|
6 109.47 0.000666797
|
|
---------------- Step 418000 ----- CPU = 1135.3270 (sec) ----------------
|
|
TotEng = -3358.7201 KinEng = 687.5910 Temp = 317.4392
|
|
PotEng = -4046.3111 E_bond = 0.5418 E_angle = 3.3756
|
|
E_dihed = 1.0006 E_impro = 0.0000 E_vdwl = 770.7116
|
|
E_coul = 14636.5600 E_long = -19458.5006 Press = -122.4488
|
|
Volume = 11004.8363
|
|
SHAKE stats (type/ave/delta) on step 419000
|
|
2 1.08997 3.83501e-07
|
|
4 0.944978 0
|
|
5 0.999977 3.60045e-06
|
|
6 109.47 0.000347866
|
|
---------------- Step 419000 ----- CPU = 1138.1282 (sec) ----------------
|
|
TotEng = -3394.6608 KinEng = 635.7885 Temp = 293.5237
|
|
PotEng = -4030.4493 E_bond = 0.4858 E_angle = 2.5102
|
|
E_dihed = 0.2930 E_impro = 0.0000 E_vdwl = 729.6375
|
|
E_coul = 14694.4116 E_long = -19457.7874 Press = -667.6348
|
|
Volume = 10907.8248
|
|
SHAKE stats (type/ave/delta) on step 420000
|
|
2 1.08995 9.70391e-07
|
|
4 0.944955 0
|
|
5 0.999953 3.79536e-06
|
|
6 109.47 0.000395728
|
|
---------------- Step 420000 ----- CPU = 1140.9746 (sec) ----------------
|
|
TotEng = -3409.4399 KinEng = 632.5371 Temp = 292.0226
|
|
PotEng = -4041.9771 E_bond = 0.2162 E_angle = 5.3683
|
|
E_dihed = 0.6659 E_impro = 0.0000 E_vdwl = 752.3713
|
|
E_coul = 14656.4590 E_long = -19457.0577 Press = -417.4324
|
|
Volume = 10940.6840
|
|
SHAKE stats (type/ave/delta) on step 421000
|
|
2 1.08989 9.16843e-07
|
|
4 0.944902 0
|
|
5 0.999897 5.68113e-06
|
|
6 109.47 0.00051764
|
|
---------------- Step 421000 ----- CPU = 1143.8261 (sec) ----------------
|
|
TotEng = -3368.2470 KinEng = 635.5205 Temp = 293.3999
|
|
PotEng = -4003.7674 E_bond = 1.8027 E_angle = 6.6889
|
|
E_dihed = 0.9689 E_impro = 0.0000 E_vdwl = 773.0844
|
|
E_coul = 14672.2452 E_long = -19458.5575 Press = 36.9390
|
|
Volume = 11016.6261
|
|
SHAKE stats (type/ave/delta) on step 422000
|
|
2 1.09007 1.87967e-06
|
|
4 0.945058 0
|
|
5 1.00006 5.63699e-06
|
|
6 109.47 0.000547836
|
|
---------------- Step 422000 ----- CPU = 1146.6190 (sec) ----------------
|
|
TotEng = -3426.7759 KinEng = 643.0945 Temp = 296.8966
|
|
PotEng = -4069.8704 E_bond = 0.6819 E_angle = 4.4639
|
|
E_dihed = 0.3602 E_impro = 0.0000 E_vdwl = 801.4092
|
|
E_coul = 14583.2129 E_long = -19459.9984 Press = 290.2475
|
|
Volume = 10875.2260
|
|
SHAKE stats (type/ave/delta) on step 423000
|
|
2 1.09003 5.68879e-07
|
|
4 0.945026 0
|
|
5 1.00003 4.59781e-06
|
|
6 109.47 0.00038672
|
|
---------------- Step 423000 ----- CPU = 1149.3512 (sec) ----------------
|
|
TotEng = -3337.7637 KinEng = 658.7169 Temp = 304.1090
|
|
PotEng = -3996.4806 E_bond = 0.0124 E_angle = 3.5720
|
|
E_dihed = 0.3731 E_impro = 0.0000 E_vdwl = 786.7212
|
|
E_coul = 14670.9302 E_long = -19458.0895 Press = 1409.6223
|
|
Volume = 10557.7105
|
|
SHAKE stats (type/ave/delta) on step 424000
|
|
2 1.09002 8.98396e-07
|
|
4 0.945016 0
|
|
5 1.00002 4.17903e-06
|
|
6 109.47 0.000352218
|
|
---------------- Step 424000 ----- CPU = 1152.1371 (sec) ----------------
|
|
TotEng = -3346.1548 KinEng = 659.0755 Temp = 304.2746
|
|
PotEng = -4005.2303 E_bond = 0.3083 E_angle = 8.1901
|
|
E_dihed = 0.2654 E_impro = 0.0000 E_vdwl = 697.8789
|
|
E_coul = 14746.5595 E_long = -19458.4326 Press = -909.9834
|
|
Volume = 10713.2172
|
|
SHAKE stats (type/ave/delta) on step 425000
|
|
2 1.09011 2.01757e-06
|
|
4 0.945096 0
|
|
5 1.0001 7.4121e-06
|
|
6 109.47 0.000536225
|
|
---------------- Step 425000 ----- CPU = 1154.7223 (sec) ----------------
|
|
TotEng = -3362.7479 KinEng = 663.1007 Temp = 306.1328
|
|
PotEng = -4025.8486 E_bond = 0.5431 E_angle = 5.1892
|
|
E_dihed = 0.6941 E_impro = 0.0000 E_vdwl = 799.3012
|
|
E_coul = 14628.5048 E_long = -19460.0810 Press = 970.4581
|
|
Volume = 10744.2655
|
|
SHAKE stats (type/ave/delta) on step 426000
|
|
2 1.09002 1.30037e-06
|
|
4 0.945015 0
|
|
5 1.00002 4.697e-06
|
|
6 109.47 0.000504904
|
|
---------------- Step 426000 ----- CPU = 1157.3760 (sec) ----------------
|
|
TotEng = -3369.7765 KinEng = 640.4485 Temp = 295.6751
|
|
PotEng = -4010.2250 E_bond = 0.7308 E_angle = 2.8217
|
|
E_dihed = 1.3827 E_impro = 0.0000 E_vdwl = 755.6706
|
|
E_coul = 14687.2377 E_long = -19458.0685 Press = -5.3070
|
|
Volume = 10835.8989
|
|
SHAKE stats (type/ave/delta) on step 427000
|
|
2 1.08997 3.32e-06
|
|
4 0.944981 0
|
|
5 0.999977 1.32413e-05
|
|
6 109.47 0.000710895
|
|
---------------- Step 427000 ----- CPU = 1160.1278 (sec) ----------------
|
|
TotEng = -3402.5297 KinEng = 654.8192 Temp = 302.3095
|
|
PotEng = -4057.3489 E_bond = 0.3584 E_angle = 5.1313
|
|
E_dihed = 0.2814 E_impro = 0.0000 E_vdwl = 745.0826
|
|
E_coul = 14649.9261 E_long = -19458.1286 Press = -543.2477
|
|
Volume = 11081.4530
|
|
SHAKE stats (type/ave/delta) on step 428000
|
|
2 1.09005 2.19344e-06
|
|
4 0.945043 0
|
|
5 1.00005 3.72689e-06
|
|
6 109.47 0.000421869
|
|
---------------- Step 428000 ----- CPU = 1162.7488 (sec) ----------------
|
|
TotEng = -3379.7260 KinEng = 646.5081 Temp = 298.4726
|
|
PotEng = -4026.2341 E_bond = 2.0723 E_angle = 5.0026
|
|
E_dihed = 0.6770 E_impro = 0.0000 E_vdwl = 784.1064
|
|
E_coul = 14643.5401 E_long = -19461.6326 Press = 31.2548
|
|
Volume = 11086.0849
|
|
SHAKE stats (type/ave/delta) on step 429000
|
|
2 1.08999 1.00115e-06
|
|
4 0.944993 0
|
|
5 0.999994 4.51792e-06
|
|
6 109.47 0.000449182
|
|
---------------- Step 429000 ----- CPU = 1165.2680 (sec) ----------------
|
|
TotEng = -3347.3037 KinEng = 689.7331 Temp = 318.4282
|
|
PotEng = -4037.0368 E_bond = 0.1234 E_angle = 3.8176
|
|
E_dihed = 1.2110 E_impro = 0.0000 E_vdwl = 792.3384
|
|
E_coul = 14623.9150 E_long = -19458.4422 Press = 760.0805
|
|
Volume = 10855.3384
|
|
SHAKE stats (type/ave/delta) on step 430000
|
|
2 1.09007 2.22526e-06
|
|
4 0.94506 1.44329e-15
|
|
5 1.00006 5.71232e-06
|
|
6 109.47 0.000472323
|
|
---------------- Step 430000 ----- CPU = 1167.8347 (sec) ----------------
|
|
TotEng = -3429.7990 KinEng = 653.1941 Temp = 301.5593
|
|
PotEng = -4082.9931 E_bond = 0.5855 E_angle = 3.0434
|
|
E_dihed = 0.6418 E_impro = 0.0000 E_vdwl = 819.7652
|
|
E_coul = 14551.1632 E_long = -19458.1922 Press = 1251.4494
|
|
Volume = 10685.1289
|
|
SHAKE stats (type/ave/delta) on step 431000
|
|
2 1.09008 4.58636e-07
|
|
4 0.945067 0
|
|
5 1.00007 5.55172e-06
|
|
6 109.47 0.000398438
|
|
---------------- Step 431000 ----- CPU = 1170.5716 (sec) ----------------
|
|
TotEng = -3407.4942 KinEng = 636.6666 Temp = 293.9291
|
|
PotEng = -4044.1607 E_bond = 0.2337 E_angle = 3.4206
|
|
E_dihed = 1.4497 E_impro = 0.0000 E_vdwl = 742.9550
|
|
E_coul = 14666.6654 E_long = -19458.8851 Press = -489.1202
|
|
Volume = 10811.8701
|
|
SHAKE stats (type/ave/delta) on step 432000
|
|
2 1.08998 1.54172e-06
|
|
4 0.944984 0
|
|
5 0.999984 5.71877e-06
|
|
6 109.47 0.000440987
|
|
---------------- Step 432000 ----- CPU = 1173.4963 (sec) ----------------
|
|
TotEng = -3462.2685 KinEng = 652.7596 Temp = 301.3587
|
|
PotEng = -4115.0282 E_bond = 0.2753 E_angle = 5.3179
|
|
E_dihed = 0.4216 E_impro = 0.0000 E_vdwl = 812.7212
|
|
E_coul = 14526.5083 E_long = -19460.2725 Press = -13.3747
|
|
Volume = 10873.2488
|
|
SHAKE stats (type/ave/delta) on step 433000
|
|
2 1.09006 7.67791e-06
|
|
4 0.94505 0
|
|
5 1.00005 1.3114e-05
|
|
6 109.47 0.00105674
|
|
---------------- Step 433000 ----- CPU = 1176.3721 (sec) ----------------
|
|
TotEng = -3367.6504 KinEng = 650.4053 Temp = 300.2718
|
|
PotEng = -4018.0557 E_bond = 0.6557 E_angle = 4.2830
|
|
E_dihed = 1.2185 E_impro = 0.0000 E_vdwl = 746.0900
|
|
E_coul = 14689.3014 E_long = -19459.6043 Press = -333.7766
|
|
Volume = 11001.1692
|
|
SHAKE stats (type/ave/delta) on step 434000
|
|
2 1.09003 1.35175e-07
|
|
4 0.945024 0
|
|
5 1.00003 4.08948e-06
|
|
6 109.47 0.000369835
|
|
---------------- Step 434000 ----- CPU = 1179.1742 (sec) ----------------
|
|
TotEng = -3384.4933 KinEng = 662.6811 Temp = 305.9391
|
|
PotEng = -4047.1744 E_bond = 0.2795 E_angle = 5.3325
|
|
E_dihed = 1.8358 E_impro = 0.0000 E_vdwl = 735.1222
|
|
E_coul = 14672.5063 E_long = -19462.2508 Press = -775.3986
|
|
Volume = 10999.0288
|
|
SHAKE stats (type/ave/delta) on step 435000
|
|
2 1.08996 5.22698e-07
|
|
4 0.944965 0
|
|
5 0.999963 3.51602e-06
|
|
6 109.47 0.000396736
|
|
---------------- Step 435000 ----- CPU = 1181.9649 (sec) ----------------
|
|
TotEng = -3410.0235 KinEng = 635.5645 Temp = 293.4203
|
|
PotEng = -4045.5880 E_bond = 1.7883 E_angle = 2.6592
|
|
E_dihed = 2.7509 E_impro = 0.0000 E_vdwl = 759.3429
|
|
E_coul = 14645.4234 E_long = -19457.5528 Press = -260.5230
|
|
Volume = 10905.0237
|
|
SHAKE stats (type/ave/delta) on step 436000
|
|
2 1.09002 1.63665e-06
|
|
4 0.945014 0
|
|
5 1.00002 7.18971e-06
|
|
6 109.47 0.000649989
|
|
---------------- Step 436000 ----- CPU = 1185.2927 (sec) ----------------
|
|
TotEng = -3383.0342 KinEng = 666.6192 Temp = 307.7572
|
|
PotEng = -4049.6534 E_bond = 0.9445 E_angle = 4.4432
|
|
E_dihed = 0.5544 E_impro = 0.0000 E_vdwl = 776.4047
|
|
E_coul = 14628.2223 E_long = -19460.2224 Press = -144.8310
|
|
Volume = 11013.6671
|
|
SHAKE stats (type/ave/delta) on step 437000
|
|
2 1.08995 2.74811e-06
|
|
4 0.944954 0
|
|
5 0.999952 7.32318e-06
|
|
6 109.47 0.000597924
|
|
---------------- Step 437000 ----- CPU = 1188.0084 (sec) ----------------
|
|
TotEng = -3294.2612 KinEng = 666.1091 Temp = 307.5217
|
|
PotEng = -3960.3703 E_bond = 0.1402 E_angle = 4.9751
|
|
E_dihed = 2.0260 E_impro = 0.0000 E_vdwl = 730.1162
|
|
E_coul = 14759.2709 E_long = -19456.8987 Press = -191.7882
|
|
Volume = 11036.9744
|
|
SHAKE stats (type/ave/delta) on step 438000
|
|
2 1.08995 7.15719e-07
|
|
4 0.944954 0
|
|
5 0.999953 5.30154e-06
|
|
6 109.47 0.000455377
|
|
---------------- Step 438000 ----- CPU = 1190.8613 (sec) ----------------
|
|
TotEng = -3327.3318 KinEng = 669.4435 Temp = 309.0611
|
|
PotEng = -3996.7753 E_bond = 0.4829 E_angle = 2.1460
|
|
E_dihed = 0.6303 E_impro = 0.0000 E_vdwl = 741.2882
|
|
E_coul = 14716.1061 E_long = -19457.4289 Press = -537.6350
|
|
Volume = 11231.1710
|
|
SHAKE stats (type/ave/delta) on step 439000
|
|
2 1.08989 3.20333e-06
|
|
4 0.944906 0
|
|
5 0.999901 1.06276e-05
|
|
6 109.47 0.000744584
|
|
---------------- Step 439000 ----- CPU = 1193.6254 (sec) ----------------
|
|
TotEng = -3435.1601 KinEng = 626.7005 Temp = 289.3280
|
|
PotEng = -4061.8606 E_bond = 0.4492 E_angle = 2.9259
|
|
E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 811.9487
|
|
E_coul = 14582.3744 E_long = -19459.6621 Press = 562.9680
|
|
Volume = 10965.9692
|
|
SHAKE stats (type/ave/delta) on step 440000
|
|
2 1.08987 1.38776e-06
|
|
4 0.944888 0
|
|
5 0.999882 6.94175e-06
|
|
6 109.47 0.000665238
|
|
---------------- Step 440000 ----- CPU = 1196.3125 (sec) ----------------
|
|
TotEng = -3364.6929 KinEng = 653.4037 Temp = 301.6561
|
|
PotEng = -4018.0966 E_bond = 0.4125 E_angle = 1.9423
|
|
E_dihed = 0.2938 E_impro = 0.0000 E_vdwl = 725.5070
|
|
E_coul = 14714.8929 E_long = -19461.1450 Press = -761.9617
|
|
Volume = 10966.3408
|
|
SHAKE stats (type/ave/delta) on step 441000
|
|
2 1.08991 4.96811e-08
|
|
4 0.944921 0
|
|
5 0.999918 4.14525e-06
|
|
6 109.47 0.00036723
|
|
---------------- Step 441000 ----- CPU = 1198.9282 (sec) ----------------
|
|
TotEng = -3383.0814 KinEng = 660.3351 Temp = 304.8561
|
|
PotEng = -4043.4164 E_bond = 0.0008 E_angle = 3.3211
|
|
E_dihed = 0.8650 E_impro = 0.0000 E_vdwl = 801.0714
|
|
E_coul = 14610.2101 E_long = -19458.8848 Press = 631.4095
|
|
Volume = 10951.7769
|
|
SHAKE stats (type/ave/delta) on step 442000
|
|
2 1.08998 3.84753e-07
|
|
4 0.944983 0
|
|
5 0.999983 3.74263e-06
|
|
6 109.47 0.00034108
|
|
---------------- Step 442000 ----- CPU = 1201.6213 (sec) ----------------
|
|
TotEng = -3359.8665 KinEng = 660.0445 Temp = 304.7219
|
|
PotEng = -4019.9111 E_bond = 0.6170 E_angle = 3.8743
|
|
E_dihed = 0.4275 E_impro = 0.0000 E_vdwl = 747.1068
|
|
E_coul = 14686.8204 E_long = -19458.7570 Press = -684.0001
|
|
Volume = 11109.7803
|
|
SHAKE stats (type/ave/delta) on step 443000
|
|
2 1.08999 2.01454e-06
|
|
4 0.944993 0
|
|
5 0.999993 9.80418e-06
|
|
6 109.47 0.000896054
|
|
---------------- Step 443000 ----- CPU = 1204.2062 (sec) ----------------
|
|
TotEng = -3408.2223 KinEng = 643.4471 Temp = 297.0594
|
|
PotEng = -4051.6694 E_bond = 1.5996 E_angle = 4.0234
|
|
E_dihed = 0.6121 E_impro = 0.0000 E_vdwl = 799.5321
|
|
E_coul = 14602.0788 E_long = -19459.5154 Press = 533.4707
|
|
Volume = 10931.9411
|
|
SHAKE stats (type/ave/delta) on step 444000
|
|
2 1.09004 1.06358e-07
|
|
4 0.945033 0
|
|
5 1.00004 3.78231e-06
|
|
6 109.47 0.00033963
|
|
---------------- Step 444000 ----- CPU = 1206.8596 (sec) ----------------
|
|
TotEng = -3418.7043 KinEng = 632.2371 Temp = 291.8841
|
|
PotEng = -4050.9414 E_bond = 0.0877 E_angle = 3.2631
|
|
E_dihed = 0.9191 E_impro = 0.0000 E_vdwl = 796.9118
|
|
E_coul = 14608.2839 E_long = -19460.4071 Press = 382.6701
|
|
Volume = 10959.4594
|
|
SHAKE stats (type/ave/delta) on step 445000
|
|
2 1.08994 4.89421e-07
|
|
4 0.944948 1.66533e-15
|
|
5 0.999946 3.60527e-06
|
|
6 109.47 0.000364557
|
|
---------------- Step 445000 ----- CPU = 1209.5601 (sec) ----------------
|
|
TotEng = -3352.7209 KinEng = 650.2416 Temp = 300.1962
|
|
PotEng = -4002.9625 E_bond = 0.0892 E_angle = 2.5222
|
|
E_dihed = 0.5126 E_impro = 0.0000 E_vdwl = 759.1185
|
|
E_coul = 14693.3211 E_long = -19458.5262 Press = 106.1140
|
|
Volume = 10943.4026
|
|
SHAKE stats (type/ave/delta) on step 446000
|
|
2 1.08989 2.48053e-06
|
|
4 0.944905 7.77156e-16
|
|
5 0.999902 1.07776e-05
|
|
6 109.47 0.000705305
|
|
---------------- Step 446000 ----- CPU = 1212.1395 (sec) ----------------
|
|
TotEng = -3357.0404 KinEng = 661.9981 Temp = 305.6238
|
|
PotEng = -4019.0384 E_bond = 0.0046 E_angle = 2.6171
|
|
E_dihed = 0.1944 E_impro = 0.0000 E_vdwl = 775.1609
|
|
E_coul = 14661.8668 E_long = -19458.8822 Press = 601.7381
|
|
Volume = 10834.4311
|
|
SHAKE stats (type/ave/delta) on step 447000
|
|
2 1.09003 2.52669e-06
|
|
4 0.945024 0
|
|
5 1.00003 9.75669e-06
|
|
6 109.47 0.0010525
|
|
---------------- Step 447000 ----- CPU = 1214.8442 (sec) ----------------
|
|
TotEng = -3452.5027 KinEng = 622.1051 Temp = 287.2065
|
|
PotEng = -4074.6078 E_bond = 0.0182 E_angle = 3.5599
|
|
E_dihed = 0.5266 E_impro = 0.0000 E_vdwl = 764.6120
|
|
E_coul = 14612.3554 E_long = -19455.6799 Press = -336.0035
|
|
Volume = 10881.2491
|
|
SHAKE stats (type/ave/delta) on step 448000
|
|
2 1.08996 3.73408e-07
|
|
4 0.944964 0
|
|
5 0.999963 4.43707e-06
|
|
6 109.47 0.000436113
|
|
---------------- Step 448000 ----- CPU = 1217.4746 (sec) ----------------
|
|
TotEng = -3394.0654 KinEng = 645.7602 Temp = 298.1273
|
|
PotEng = -4039.8256 E_bond = 0.2524 E_angle = 4.3417
|
|
E_dihed = 0.6002 E_impro = 0.0000 E_vdwl = 782.6699
|
|
E_coul = 14629.4728 E_long = -19457.1626 Press = 249.9868
|
|
Volume = 11028.9848
|
|
SHAKE stats (type/ave/delta) on step 449000
|
|
2 1.08994 3.40964e-07
|
|
4 0.944947 0
|
|
5 0.999945 4.58061e-06
|
|
6 109.47 0.000370051
|
|
---------------- Step 449000 ----- CPU = 1220.1093 (sec) ----------------
|
|
TotEng = -3336.8255 KinEng = 669.1605 Temp = 308.9305
|
|
PotEng = -4005.9860 E_bond = 0.0910 E_angle = 8.0224
|
|
E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 828.5524
|
|
E_coul = 14616.3456 E_long = -19459.1474 Press = 1434.0300
|
|
Volume = 11045.0259
|
|
SHAKE stats (type/ave/delta) on step 450000
|
|
2 1.08995 1.4629e-07
|
|
4 0.944959 1.77636e-15
|
|
5 0.999958 4.32454e-06
|
|
6 109.47 0.000376421
|
|
---------------- Step 450000 ----- CPU = 1222.8465 (sec) ----------------
|
|
TotEng = -3387.9945 KinEng = 650.8266 Temp = 300.4663
|
|
PotEng = -4038.8211 E_bond = 0.0366 E_angle = 2.2741
|
|
E_dihed = 0.2590 E_impro = 0.0000 E_vdwl = 827.9461
|
|
E_coul = 14589.3444 E_long = -19458.6813 Press = 1309.6437
|
|
Volume = 10865.5476
|
|
SHAKE stats (type/ave/delta) on step 451000
|
|
2 1.08998 1.41527e-07
|
|
4 0.944981 0
|
|
5 0.99998 3.7726e-06
|
|
6 109.47 0.000383149
|
|
---------------- Step 451000 ----- CPU = 1225.4922 (sec) ----------------
|
|
TotEng = -3477.3053 KinEng = 586.8939 Temp = 270.9505
|
|
PotEng = -4064.1992 E_bond = 0.2428 E_angle = 2.9268
|
|
E_dihed = 0.2820 E_impro = 0.0000 E_vdwl = 774.2161
|
|
E_coul = 14616.3249 E_long = -19458.1918 Press = 320.1110
|
|
Volume = 10693.5453
|
|
SHAKE stats (type/ave/delta) on step 452000
|
|
2 1.09005 3.15049e-07
|
|
4 0.945045 0
|
|
5 1.00005 4.7188e-06
|
|
6 109.47 0.000417458
|
|
---------------- Step 452000 ----- CPU = 1228.1858 (sec) ----------------
|
|
TotEng = -3373.6226 KinEng = 632.5254 Temp = 292.0172
|
|
PotEng = -4006.1479 E_bond = 0.0964 E_angle = 2.8805
|
|
E_dihed = 0.6342 E_impro = 0.0000 E_vdwl = 714.6494
|
|
E_coul = 14734.8094 E_long = -19459.2178 Press = -904.3991
|
|
Volume = 10991.9880
|
|
SHAKE stats (type/ave/delta) on step 453000
|
|
2 1.09 4.51617e-06
|
|
4 0.945006 0
|
|
5 1 1.2267e-05
|
|
6 109.47 0.00123322
|
|
---------------- Step 453000 ----- CPU = 1231.2821 (sec) ----------------
|
|
TotEng = -3377.6592 KinEng = 635.6697 Temp = 293.4688
|
|
PotEng = -4013.3290 E_bond = 0.2096 E_angle = 3.5852
|
|
E_dihed = 0.5617 E_impro = 0.0000 E_vdwl = 788.2272
|
|
E_coul = 14650.7115 E_long = -19456.6241 Press = 207.9111
|
|
Volume = 11146.1286
|
|
SHAKE stats (type/ave/delta) on step 454000
|
|
2 1.09004 1.29093e-07
|
|
4 0.945034 0
|
|
5 1.00004 3.91664e-06
|
|
6 109.47 0.000353134
|
|
---------------- Step 454000 ----- CPU = 1233.9149 (sec) ----------------
|
|
TotEng = -3396.3362 KinEng = 657.8228 Temp = 303.6962
|
|
PotEng = -4054.1590 E_bond = 0.4223 E_angle = 1.2415
|
|
E_dihed = 1.1120 E_impro = 0.0000 E_vdwl = 803.8953
|
|
E_coul = 14596.6336 E_long = -19457.4637 Press = 1011.7078
|
|
Volume = 10650.6620
|
|
SHAKE stats (type/ave/delta) on step 455000
|
|
2 1.08992 7.02371e-08
|
|
4 0.944931 7.77156e-16
|
|
5 0.999928 3.62972e-06
|
|
6 109.47 0.000373205
|
|
---------------- Step 455000 ----- CPU = 1236.5892 (sec) ----------------
|
|
TotEng = -3410.8027 KinEng = 649.1833 Temp = 299.7076
|
|
PotEng = -4059.9860 E_bond = 0.0446 E_angle = 3.1208
|
|
E_dihed = 0.0634 E_impro = 0.0000 E_vdwl = 749.1595
|
|
E_coul = 14647.0003 E_long = -19459.3746 Press = -357.1928
|
|
Volume = 10756.9102
|
|
SHAKE stats (type/ave/delta) on step 456000
|
|
2 1.09008 5.36515e-07
|
|
4 0.945067 0
|
|
5 1.00007 4.25219e-06
|
|
6 109.47 0.000384712
|
|
---------------- Step 456000 ----- CPU = 1239.2006 (sec) ----------------
|
|
TotEng = -3381.8394 KinEng = 650.6222 Temp = 300.3719
|
|
PotEng = -4032.4616 E_bond = 0.0650 E_angle = 3.7599
|
|
E_dihed = 0.1815 E_impro = 0.0000 E_vdwl = 729.4820
|
|
E_coul = 14692.5239 E_long = -19458.4738 Press = -1100.9095
|
|
Volume = 11198.8966
|
|
SHAKE stats (type/ave/delta) on step 457000
|
|
2 1.08994 2.27569e-06
|
|
4 0.944952 0
|
|
5 0.999949 7.27064e-06
|
|
6 109.47 0.000804433
|
|
---------------- Step 457000 ----- CPU = 1241.7722 (sec) ----------------
|
|
TotEng = -3394.2711 KinEng = 647.8864 Temp = 299.1089
|
|
PotEng = -4042.1575 E_bond = 0.1827 E_angle = 3.1316
|
|
E_dihed = 0.1572 E_impro = 0.0000 E_vdwl = 813.2536
|
|
E_coul = 14598.2845 E_long = -19457.1672 Press = 1123.5813
|
|
Volume = 10864.7642
|
|
SHAKE stats (type/ave/delta) on step 458000
|
|
2 1.09002 1.90434e-06
|
|
4 0.945016 0
|
|
5 1.00002 6.92106e-06
|
|
6 109.47 0.00062438
|
|
---------------- Step 458000 ----- CPU = 1244.4044 (sec) ----------------
|
|
TotEng = -3345.8682 KinEng = 680.7326 Temp = 314.2730
|
|
PotEng = -4026.6008 E_bond = 0.6723 E_angle = 3.3275
|
|
E_dihed = 0.1020 E_impro = 0.0000 E_vdwl = 823.5218
|
|
E_coul = 14604.6608 E_long = -19458.8853 Press = 1036.0914
|
|
Volume = 11059.7687
|
|
SHAKE stats (type/ave/delta) on step 459000
|
|
2 1.08996 2.02006e-07
|
|
4 0.944969 0
|
|
5 0.999968 3.80421e-06
|
|
6 109.47 0.000377562
|
|
---------------- Step 459000 ----- CPU = 1247.0134 (sec) ----------------
|
|
TotEng = -3388.8241 KinEng = 643.6274 Temp = 297.1426
|
|
PotEng = -4032.4515 E_bond = 0.0465 E_angle = 3.5268
|
|
E_dihed = 0.1276 E_impro = 0.0000 E_vdwl = 736.1788
|
|
E_coul = 14685.6812 E_long = -19458.0125 Press = -400.0675
|
|
Volume = 10908.6392
|
|
SHAKE stats (type/ave/delta) on step 460000
|
|
2 1.08997 1.76928e-06
|
|
4 0.944977 0
|
|
5 0.999975 1.44486e-05
|
|
6 109.47 0.000763044
|
|
---------------- Step 460000 ----- CPU = 1249.6659 (sec) ----------------
|
|
TotEng = -3357.6842 KinEng = 641.8051 Temp = 296.3014
|
|
PotEng = -3999.4894 E_bond = 0.3432 E_angle = 5.4498
|
|
E_dihed = 0.6445 E_impro = 0.0000 E_vdwl = 728.9168
|
|
E_coul = 14722.3234 E_long = -19457.1672 Press = -824.4034
|
|
Volume = 11140.1383
|
|
SHAKE stats (type/ave/delta) on step 461000
|
|
2 1.09 1.66566e-06
|
|
4 0.944998 0
|
|
5 0.999999 1.01108e-05
|
|
6 109.47 0.000808825
|
|
---------------- Step 461000 ----- CPU = 1252.6170 (sec) ----------------
|
|
TotEng = -3404.0710 KinEng = 650.9741 Temp = 300.5344
|
|
PotEng = -4055.0451 E_bond = 0.6398 E_angle = 3.8030
|
|
E_dihed = 0.9943 E_impro = 0.0000 E_vdwl = 753.2035
|
|
E_coul = 14642.3018 E_long = -19455.9875 Press = -517.8657
|
|
Volume = 10812.6454
|
|
SHAKE stats (type/ave/delta) on step 462000
|
|
2 1.09001 2.93383e-06
|
|
4 0.945006 0
|
|
5 1.00001 6.59573e-06
|
|
6 109.47 0.000609487
|
|
---------------- Step 462000 ----- CPU = 1255.5392 (sec) ----------------
|
|
TotEng = -3380.0868 KinEng = 634.8309 Temp = 293.0816
|
|
PotEng = -4014.9177 E_bond = 0.0967 E_angle = 5.0823
|
|
E_dihed = 0.8161 E_impro = 0.0000 E_vdwl = 714.5846
|
|
E_coul = 14723.6455 E_long = -19459.1429 Press = -1167.9378
|
|
Volume = 11029.8446
|
|
SHAKE stats (type/ave/delta) on step 463000
|
|
2 1.0901 4.74124e-07
|
|
4 0.945086 0
|
|
5 1.00009 5.03771e-06
|
|
6 109.47 0.000499501
|
|
---------------- Step 463000 ----- CPU = 1258.4109 (sec) ----------------
|
|
TotEng = -3418.9329 KinEng = 627.1032 Temp = 289.5140
|
|
PotEng = -4046.0361 E_bond = 0.5425 E_angle = 4.4723
|
|
E_dihed = 0.1142 E_impro = 0.0000 E_vdwl = 721.6032
|
|
E_coul = 14687.0097 E_long = -19459.7780 Press = -886.5356
|
|
Volume = 10893.3274
|
|
SHAKE stats (type/ave/delta) on step 464000
|
|
2 1.09008 4.38819e-07
|
|
4 0.945066 0
|
|
5 1.00007 4.19447e-06
|
|
6 109.47 0.000460456
|
|
---------------- Step 464000 ----- CPU = 1261.3341 (sec) ----------------
|
|
TotEng = -3425.0903 KinEng = 631.1807 Temp = 291.3964
|
|
PotEng = -4056.2710 E_bond = 0.6455 E_angle = 5.6756
|
|
E_dihed = 0.8117 E_impro = 0.0000 E_vdwl = 791.8043
|
|
E_coul = 14602.6621 E_long = -19457.8701 Press = 458.4465
|
|
Volume = 10881.0495
|
|
SHAKE stats (type/ave/delta) on step 465000
|
|
2 1.09021 4.71e-06
|
|
4 0.945187 0
|
|
5 1.0002 1.51984e-05
|
|
6 109.47 0.00101599
|
|
---------------- Step 465000 ----- CPU = 1264.0633 (sec) ----------------
|
|
TotEng = -3347.7456 KinEng = 675.7116 Temp = 311.9549
|
|
PotEng = -4023.4571 E_bond = 0.0891 E_angle = 2.9214
|
|
E_dihed = 0.2519 E_impro = 0.0000 E_vdwl = 838.2887
|
|
E_coul = 14597.0239 E_long = -19462.0322 Press = 1736.1747
|
|
Volume = 10756.6692
|
|
SHAKE stats (type/ave/delta) on step 466000
|
|
2 1.09002 2.17465e-07
|
|
4 0.945018 0
|
|
5 1.00002 4.59823e-06
|
|
6 109.47 0.000400327
|
|
---------------- Step 466000 ----- CPU = 1266.6962 (sec) ----------------
|
|
TotEng = -3382.7215 KinEng = 703.8485 Temp = 324.9448
|
|
PotEng = -4086.5701 E_bond = 1.0095 E_angle = 3.5461
|
|
E_dihed = 0.3059 E_impro = 0.0000 E_vdwl = 785.5922
|
|
E_coul = 14581.1449 E_long = -19458.1687 Press = -248.5744
|
|
Volume = 11022.2643
|
|
SHAKE stats (type/ave/delta) on step 467000
|
|
2 1.09001 2.18971e-06
|
|
4 0.945005 0
|
|
5 1.00001 7.06001e-06
|
|
6 109.47 0.000609543
|
|
---------------- Step 467000 ----- CPU = 1269.3240 (sec) ----------------
|
|
TotEng = -3367.3199 KinEng = 641.4358 Temp = 296.1308
|
|
PotEng = -4008.7556 E_bond = 0.2479 E_angle = 6.5557
|
|
E_dihed = 0.1341 E_impro = 0.0000 E_vdwl = 840.2852
|
|
E_coul = 14602.4789 E_long = -19458.4575 Press = 1761.5268
|
|
Volume = 10861.0844
|
|
SHAKE stats (type/ave/delta) on step 468000
|
|
2 1.08998 1.89661e-06
|
|
4 0.944982 0
|
|
5 0.999982 7.99075e-06
|
|
6 109.47 0.000622624
|
|
---------------- Step 468000 ----- CPU = 1272.0493 (sec) ----------------
|
|
TotEng = -3376.4906 KinEng = 661.0403 Temp = 305.1816
|
|
PotEng = -4037.5309 E_bond = 0.0250 E_angle = 4.4876
|
|
E_dihed = 0.1321 E_impro = 0.0000 E_vdwl = 708.8755
|
|
E_coul = 14705.4284 E_long = -19456.4795 Press = -1191.0888
|
|
Volume = 10962.4160
|
|
SHAKE stats (type/ave/delta) on step 469000
|
|
2 1.08995 8.40535e-07
|
|
4 0.944957 0
|
|
5 0.999956 4.5678e-06
|
|
6 109.47 0.000423607
|
|
---------------- Step 469000 ----- CPU = 1274.7780 (sec) ----------------
|
|
TotEng = -3426.5148 KinEng = 621.2707 Temp = 286.8213
|
|
PotEng = -4047.7855 E_bond = 1.6715 E_angle = 5.5156
|
|
E_dihed = 0.5079 E_impro = 0.0000 E_vdwl = 808.0633
|
|
E_coul = 14594.3359 E_long = -19457.8796 Press = 375.2119
|
|
Volume = 10856.8793
|
|
SHAKE stats (type/ave/delta) on step 470000
|
|
2 1.09013 5.9698e-07
|
|
4 0.945114 0
|
|
5 1.00012 4.67048e-06
|
|
6 109.47 0.000411456
|
|
---------------- Step 470000 ----- CPU = 1277.4362 (sec) ----------------
|
|
TotEng = -3424.0450 KinEng = 668.1154 Temp = 308.4480
|
|
PotEng = -4092.1604 E_bond = 0.0856 E_angle = 5.5003
|
|
E_dihed = 0.2270 E_impro = 0.0000 E_vdwl = 854.0121
|
|
E_coul = 14507.2509 E_long = -19459.2362 Press = 1527.2344
|
|
Volume = 10758.0520
|
|
SHAKE stats (type/ave/delta) on step 471000
|
|
2 1.09008 3.17708e-06
|
|
4 0.945067 0
|
|
5 1.00007 1.23824e-05
|
|
6 109.47 0.00116005
|
|
---------------- Step 471000 ----- CPU = 1280.0511 (sec) ----------------
|
|
TotEng = -3377.3067 KinEng = 632.1262 Temp = 291.8329
|
|
PotEng = -4009.4330 E_bond = 0.3566 E_angle = 3.1397
|
|
E_dihed = 0.6799 E_impro = 0.0000 E_vdwl = 761.2219
|
|
E_coul = 14684.8623 E_long = -19459.6933 Press = -365.3549
|
|
Volume = 11247.5575
|
|
SHAKE stats (type/ave/delta) on step 472000
|
|
2 1.08985 3.8551e-07
|
|
4 0.944871 0
|
|
5 0.999865 7.99294e-06
|
|
6 109.47 0.000752458
|
|
---------------- Step 472000 ----- CPU = 1282.6899 (sec) ----------------
|
|
TotEng = -3366.5745 KinEng = 646.8495 Temp = 298.6302
|
|
PotEng = -4013.4240 E_bond = 0.1045 E_angle = 5.6653
|
|
E_dihed = 0.0705 E_impro = 0.0000 E_vdwl = 812.2844
|
|
E_coul = 14624.4398 E_long = -19455.9886 Press = 801.0393
|
|
Volume = 11069.9500
|
|
SHAKE stats (type/ave/delta) on step 473000
|
|
2 1.09007 1.40661e-06
|
|
4 0.945064 0
|
|
5 1.00007 5.40404e-06
|
|
6 109.47 0.00047422
|
|
---------------- Step 473000 ----- CPU = 1285.3487 (sec) ----------------
|
|
TotEng = -3486.6236 KinEng = 628.8096 Temp = 290.3017
|
|
PotEng = -4115.4332 E_bond = 0.1282 E_angle = 2.9754
|
|
E_dihed = 0.5022 E_impro = 0.0000 E_vdwl = 806.6082
|
|
E_coul = 14533.8169 E_long = -19459.4640 Press = 182.6232
|
|
Volume = 10748.3733
|
|
SHAKE stats (type/ave/delta) on step 474000
|
|
2 1.08993 2.25817e-07
|
|
4 0.944942 0
|
|
5 0.999939 4.75382e-06
|
|
6 109.47 0.000373985
|
|
---------------- Step 474000 ----- CPU = 1288.2613 (sec) ----------------
|
|
TotEng = -3408.9179 KinEng = 632.9867 Temp = 292.2302
|
|
PotEng = -4041.9046 E_bond = 0.3515 E_angle = 2.1044
|
|
E_dihed = 1.0598 E_impro = 0.0000 E_vdwl = 749.0678
|
|
E_coul = 14666.3251 E_long = -19460.8131 Press = -548.2297
|
|
Volume = 10965.2213
|
|
SHAKE stats (type/ave/delta) on step 475000
|
|
2 1.09001 7.21494e-07
|
|
4 0.945013 0
|
|
5 1.00001 5.00312e-06
|
|
6 109.47 0.000521878
|
|
---------------- Step 475000 ----- CPU = 1291.2013 (sec) ----------------
|
|
TotEng = -3407.8933 KinEng = 620.0320 Temp = 286.2494
|
|
PotEng = -4027.9252 E_bond = 1.3197 E_angle = 1.6549
|
|
E_dihed = 0.1956 E_impro = 0.0000 E_vdwl = 778.7577
|
|
E_coul = 14646.3237 E_long = -19456.1769 Press = 107.1615
|
|
Volume = 11003.1760
|
|
SHAKE stats (type/ave/delta) on step 476000
|
|
2 1.09 2.27364e-07
|
|
4 0.944999 0
|
|
5 1 4.04566e-06
|
|
6 109.47 0.000367349
|
|
---------------- Step 476000 ----- CPU = 1294.1040 (sec) ----------------
|
|
TotEng = -3395.3953 KinEng = 665.7902 Temp = 307.3745
|
|
PotEng = -4061.1855 E_bond = 0.2120 E_angle = 2.5212
|
|
E_dihed = 0.0818 E_impro = 0.0000 E_vdwl = 803.3487
|
|
E_coul = 14593.0926 E_long = -19460.4419 Press = 730.3839
|
|
Volume = 10911.7699
|
|
SHAKE stats (type/ave/delta) on step 477000
|
|
2 1.09001 6.20459e-07
|
|
4 0.945004 0
|
|
5 1.00001 5.40572e-06
|
|
6 109.47 0.000430564
|
|
---------------- Step 477000 ----- CPU = 1296.9012 (sec) ----------------
|
|
TotEng = -3404.0355 KinEng = 648.8282 Temp = 299.5437
|
|
PotEng = -4052.8637 E_bond = 1.1324 E_angle = 2.9730
|
|
E_dihed = 0.0780 E_impro = 0.0000 E_vdwl = 795.0600
|
|
E_coul = 14607.3696 E_long = -19459.4767 Press = 161.3105
|
|
Volume = 10957.5894
|
|
SHAKE stats (type/ave/delta) on step 478000
|
|
2 1.0901 1.03734e-06
|
|
4 0.945091 0
|
|
5 1.0001 9.17707e-06
|
|
6 109.47 0.000610001
|
|
---------------- Step 478000 ----- CPU = 1299.7444 (sec) ----------------
|
|
TotEng = -3332.8766 KinEng = 655.8442 Temp = 302.7827
|
|
PotEng = -3988.7207 E_bond = 0.3343 E_angle = 3.2798
|
|
E_dihed = 0.4635 E_impro = 0.0000 E_vdwl = 766.0003
|
|
E_coul = 14697.0674 E_long = -19455.8661 Press = 188.3262
|
|
Volume = 11000.1528
|
|
SHAKE stats (type/ave/delta) on step 479000
|
|
2 1.09005 4.46066e-07
|
|
4 0.945044 0
|
|
5 1.00005 4.95686e-06
|
|
6 109.47 0.000467355
|
|
---------------- Step 479000 ----- CPU = 1302.6530 (sec) ----------------
|
|
TotEng = -3380.9023 KinEng = 658.5677 Temp = 304.0401
|
|
PotEng = -4039.4700 E_bond = 0.3007 E_angle = 4.2251
|
|
E_dihed = 0.1183 E_impro = 0.0000 E_vdwl = 777.5939
|
|
E_coul = 14635.5193 E_long = -19457.2272 Press = 602.2745
|
|
Volume = 10852.9647
|
|
SHAKE stats (type/ave/delta) on step 480000
|
|
2 1.0899 1.56761e-06
|
|
4 0.944915 0
|
|
5 0.999911 9.55401e-06
|
|
6 109.47 0.00103391
|
|
---------------- Step 480000 ----- CPU = 1305.4841 (sec) ----------------
|
|
TotEng = -3388.0584 KinEng = 631.5022 Temp = 291.5448
|
|
PotEng = -4019.5605 E_bond = 0.4833 E_angle = 3.0972
|
|
E_dihed = 1.7811 E_impro = 0.0000 E_vdwl = 733.3199
|
|
E_coul = 14700.0661 E_long = -19458.3082 Press = -764.1088
|
|
Volume = 11089.1736
|
|
SHAKE stats (type/ave/delta) on step 481000
|
|
2 1.09023 1.07067e-06
|
|
4 0.945201 0
|
|
5 1.00021 5.98747e-06
|
|
6 109.47 0.000562398
|
|
---------------- Step 481000 ----- CPU = 1308.2929 (sec) ----------------
|
|
TotEng = -3383.7807 KinEng = 671.1908 Temp = 309.8678
|
|
PotEng = -4054.9715 E_bond = 0.9066 E_angle = 4.2442
|
|
E_dihed = 0.5626 E_impro = 0.0000 E_vdwl = 752.7099
|
|
E_coul = 14645.6273 E_long = -19459.0222 Press = -624.1054
|
|
Volume = 10926.0467
|
|
SHAKE stats (type/ave/delta) on step 482000
|
|
2 1.08999 1.53172e-06
|
|
4 0.94499 0
|
|
5 0.999989 1.09812e-05
|
|
6 109.47 0.00119373
|
|
---------------- Step 482000 ----- CPU = 1311.1451 (sec) ----------------
|
|
TotEng = -3359.8641 KinEng = 669.4589 Temp = 309.0683
|
|
PotEng = -4029.3231 E_bond = 1.3058 E_angle = 5.4971
|
|
E_dihed = 0.6515 E_impro = 0.0000 E_vdwl = 750.7767
|
|
E_coul = 14672.7629 E_long = -19460.3171 Press = -87.6230
|
|
Volume = 10772.0525
|
|
SHAKE stats (type/ave/delta) on step 483000
|
|
2 1.08994 3.17153e-08
|
|
4 0.944947 0
|
|
5 0.999945 3.84823e-06
|
|
6 109.47 0.000365172
|
|
---------------- Step 483000 ----- CPU = 1313.9526 (sec) ----------------
|
|
TotEng = -3372.3235 KinEng = 625.0502 Temp = 288.5661
|
|
PotEng = -3997.3737 E_bond = 0.2959 E_angle = 4.4184
|
|
E_dihed = 0.9120 E_impro = 0.0000 E_vdwl = 736.8504
|
|
E_coul = 14719.2540 E_long = -19459.1044 Press = -753.7574
|
|
Volume = 11192.3332
|
|
SHAKE stats (type/ave/delta) on step 484000
|
|
2 1.09001 7.21532e-07
|
|
4 0.945007 0
|
|
5 1.00001 4.99613e-06
|
|
6 109.47 0.000430517
|
|
---------------- Step 484000 ----- CPU = 1316.7361 (sec) ----------------
|
|
TotEng = -3439.7989 KinEng = 624.7146 Temp = 288.4112
|
|
PotEng = -4064.5136 E_bond = 0.0734 E_angle = 2.3521
|
|
E_dihed = 0.0507 E_impro = 0.0000 E_vdwl = 807.7449
|
|
E_coul = 14586.6661 E_long = -19461.4007 Press = 326.1997
|
|
Volume = 11011.6582
|
|
SHAKE stats (type/ave/delta) on step 485000
|
|
2 1.08998 7.40059e-07
|
|
4 0.944984 0
|
|
5 0.999983 6.90623e-06
|
|
6 109.47 0.000440605
|
|
---------------- Step 485000 ----- CPU = 1319.5975 (sec) ----------------
|
|
TotEng = -3358.4370 KinEng = 687.4667 Temp = 317.3819
|
|
PotEng = -4045.9037 E_bond = 0.7910 E_angle = 3.1244
|
|
E_dihed = 0.1485 E_impro = 0.0000 E_vdwl = 771.4321
|
|
E_coul = 14636.7802 E_long = -19458.1799 Press = 277.9502
|
|
Volume = 10824.0000
|
|
SHAKE stats (type/ave/delta) on step 486000
|
|
2 1.09002 1.08041e-06
|
|
4 0.945011 0
|
|
5 1.00001 9.70631e-06
|
|
6 109.47 0.00103794
|
|
---------------- Step 486000 ----- CPU = 1322.5256 (sec) ----------------
|
|
TotEng = -3330.2650 KinEng = 647.9994 Temp = 299.1611
|
|
PotEng = -3978.2644 E_bond = 1.4469 E_angle = 3.1656
|
|
E_dihed = 0.1045 E_impro = 0.0000 E_vdwl = 779.9865
|
|
E_coul = 14691.4314 E_long = -19454.3992 Press = 653.2350
|
|
Volume = 11075.1375
|
|
SHAKE stats (type/ave/delta) on step 487000
|
|
2 1.09011 7.01064e-07
|
|
4 0.945094 0
|
|
5 1.0001 7.92511e-06
|
|
6 109.47 0.000624848
|
|
---------------- Step 487000 ----- CPU = 1325.3486 (sec) ----------------
|
|
TotEng = -3455.6944 KinEng = 652.9689 Temp = 301.4553
|
|
PotEng = -4108.6634 E_bond = 0.4770 E_angle = 2.4852
|
|
E_dihed = 0.1566 E_impro = 0.0000 E_vdwl = 778.4746
|
|
E_coul = 14570.8939 E_long = -19461.1507 Press = -460.2364
|
|
Volume = 10952.8766
|
|
SHAKE stats (type/ave/delta) on step 488000
|
|
2 1.08997 3.96954e-07
|
|
4 0.944978 0
|
|
5 0.999978 4.79336e-06
|
|
6 109.47 0.000440234
|
|
---------------- Step 488000 ----- CPU = 1328.1232 (sec) ----------------
|
|
TotEng = -3432.8627 KinEng = 669.2495 Temp = 308.9716
|
|
PotEng = -4102.1121 E_bond = 0.0670 E_angle = 2.2724
|
|
E_dihed = 0.5854 E_impro = 0.0000 E_vdwl = 774.4215
|
|
E_coul = 14580.1724 E_long = -19459.6309 Press = -365.3757
|
|
Volume = 11011.0350
|
|
SHAKE stats (type/ave/delta) on step 489000
|
|
2 1.09001 1.04059e-06
|
|
4 0.945006 0
|
|
5 1.00001 5.475e-06
|
|
6 109.47 0.000726336
|
|
---------------- Step 489000 ----- CPU = 1330.8264 (sec) ----------------
|
|
TotEng = -3420.3886 KinEng = 643.3953 Temp = 297.0355
|
|
PotEng = -4063.7839 E_bond = 0.2868 E_angle = 4.9836
|
|
E_dihed = 0.6709 E_impro = 0.0000 E_vdwl = 757.3263
|
|
E_coul = 14632.5695 E_long = -19459.6210 Press = -741.3865
|
|
Volume = 11040.0834
|
|
SHAKE stats (type/ave/delta) on step 490000
|
|
2 1.09002 4.40373e-07
|
|
4 0.945018 0
|
|
5 1.00002 4.30502e-06
|
|
6 109.47 0.000365395
|
|
---------------- Step 490000 ----- CPU = 1333.4336 (sec) ----------------
|
|
TotEng = -3370.1352 KinEng = 660.5565 Temp = 304.9583
|
|
PotEng = -4030.6917 E_bond = 0.7820 E_angle = 2.5368
|
|
E_dihed = 1.2703 E_impro = 0.0000 E_vdwl = 780.2931
|
|
E_coul = 14641.1842 E_long = -19456.7581 Press = 79.4304
|
|
Volume = 10923.7800
|
|
SHAKE stats (type/ave/delta) on step 491000
|
|
2 1.09001 2.18052e-07
|
|
4 0.945013 0
|
|
5 1.00001 5.8573e-06
|
|
6 109.47 0.00040447
|
|
---------------- Step 491000 ----- CPU = 1336.0843 (sec) ----------------
|
|
TotEng = -3343.8232 KinEng = 677.8022 Temp = 312.9201
|
|
PotEng = -4021.6254 E_bond = 0.3569 E_angle = 1.1740
|
|
E_dihed = 0.5112 E_impro = 0.0000 E_vdwl = 837.1107
|
|
E_coul = 14598.5101 E_long = -19459.2884 Press = 2010.3972
|
|
Volume = 10770.0882
|
|
SHAKE stats (type/ave/delta) on step 492000
|
|
2 1.08997 4.28913e-07
|
|
4 0.944977 1.33227e-15
|
|
5 0.999976 6.11991e-06
|
|
6 109.47 0.000494838
|
|
---------------- Step 492000 ----- CPU = 1338.6490 (sec) ----------------
|
|
TotEng = -3435.8234 KinEng = 662.2883 Temp = 305.7578
|
|
PotEng = -4098.1117 E_bond = 0.3071 E_angle = 3.1902
|
|
E_dihed = 0.0185 E_impro = 0.0000 E_vdwl = 831.8077
|
|
E_coul = 14524.9146 E_long = -19458.3499 Press = 778.4974
|
|
Volume = 10964.8776
|
|
SHAKE stats (type/ave/delta) on step 493000
|
|
2 1.09004 8.679e-07
|
|
4 0.945031 0
|
|
5 1.00003 9.22359e-06
|
|
6 109.47 0.00111649
|
|
---------------- Step 493000 ----- CPU = 1341.2645 (sec) ----------------
|
|
TotEng = -3394.0454 KinEng = 642.6944 Temp = 296.7119
|
|
PotEng = -4036.7398 E_bond = 0.2029 E_angle = 2.1416
|
|
E_dihed = 1.2312 E_impro = 0.0000 E_vdwl = 753.0131
|
|
E_coul = 14666.5529 E_long = -19459.8815 Press = -453.3439
|
|
Volume = 10999.9498
|
|
SHAKE stats (type/ave/delta) on step 494000
|
|
2 1.08995 2.42726e-07
|
|
4 0.944957 0
|
|
5 0.999956 4.34148e-06
|
|
6 109.47 0.00037799
|
|
---------------- Step 494000 ----- CPU = 1343.8809 (sec) ----------------
|
|
TotEng = -3374.6452 KinEng = 661.0176 Temp = 305.1712
|
|
PotEng = -4035.6628 E_bond = 0.1154 E_angle = 3.9323
|
|
E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 774.4050
|
|
E_coul = 14645.3995 E_long = -19459.9445 Press = -23.8719
|
|
Volume = 11229.2780
|
|
SHAKE stats (type/ave/delta) on step 495000
|
|
2 1.08997 2.92247e-06
|
|
4 0.944971 0
|
|
5 0.999971 8.47625e-06
|
|
6 109.47 0.000915156
|
|
---------------- Step 495000 ----- CPU = 1346.5029 (sec) ----------------
|
|
TotEng = -3349.9162 KinEng = 666.6233 Temp = 307.7592
|
|
PotEng = -4016.5395 E_bond = 0.5773 E_angle = 2.9022
|
|
E_dihed = 1.3104 E_impro = 0.0000 E_vdwl = 713.0553
|
|
E_coul = 14720.8812 E_long = -19455.2660 Press = -1184.0834
|
|
Volume = 11065.8492
|
|
SHAKE stats (type/ave/delta) on step 496000
|
|
2 1.08996 1.12395e-07
|
|
4 0.944962 0
|
|
5 0.99996 3.74595e-06
|
|
6 109.47 0.000384433
|
|
---------------- Step 496000 ----- CPU = 1349.1295 (sec) ----------------
|
|
TotEng = -3376.1720 KinEng = 656.5108 Temp = 303.0905
|
|
PotEng = -4032.6828 E_bond = 0.0004 E_angle = 3.4005
|
|
E_dihed = 0.3524 E_impro = 0.0000 E_vdwl = 766.1867
|
|
E_coul = 14656.8543 E_long = -19459.4772 Press = 151.5220
|
|
Volume = 10885.5286
|
|
SHAKE stats (type/ave/delta) on step 497000
|
|
2 1.08994 3.58552e-06
|
|
4 0.944945 0
|
|
5 0.999942 1.38608e-05
|
|
6 109.47 0.00127006
|
|
---------------- Step 497000 ----- CPU = 1351.7379 (sec) ----------------
|
|
TotEng = -3342.5763 KinEng = 659.5124 Temp = 304.4763
|
|
PotEng = -4002.0887 E_bond = 0.2786 E_angle = 4.2905
|
|
E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 767.0533
|
|
E_coul = 14684.3979 E_long = -19458.2400 Press = 70.9962
|
|
Volume = 11020.8267
|
|
SHAKE stats (type/ave/delta) on step 498000
|
|
2 1.08985 1.31595e-06
|
|
4 0.944866 0
|
|
5 0.999859 6.79046e-06
|
|
6 109.47 0.000630395
|
|
---------------- Step 498000 ----- CPU = 1354.3347 (sec) ----------------
|
|
TotEng = -3389.7086 KinEng = 657.8647 Temp = 303.7156
|
|
PotEng = -4047.5733 E_bond = 0.0709 E_angle = 5.1215
|
|
E_dihed = 1.1798 E_impro = 0.0000 E_vdwl = 761.7822
|
|
E_coul = 14641.8891 E_long = -19457.6170 Press = -31.1690
|
|
Volume = 10771.6594
|
|
SHAKE stats (type/ave/delta) on step 499000
|
|
2 1.09004 1.41114e-07
|
|
4 0.945036 0
|
|
5 1.00004 3.34228e-06
|
|
6 109.47 0.000383879
|
|
---------------- Step 499000 ----- CPU = 1356.9690 (sec) ----------------
|
|
TotEng = -3368.5970 KinEng = 668.9065 Temp = 308.8132
|
|
PotEng = -4037.5035 E_bond = 0.3189 E_angle = 5.0207
|
|
E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 804.9945
|
|
E_coul = 14610.9865 E_long = -19459.0374 Press = 977.0668
|
|
Volume = 10807.4750
|
|
SHAKE stats (type/ave/delta) on step 500000
|
|
2 1.09017 1.1296e-06
|
|
4 0.945145 0
|
|
5 1.00015 7.22137e-06
|
|
6 109.47 0.000594243
|
|
---------------- Step 500000 ----- CPU = 1359.5842 (sec) ----------------
|
|
TotEng = -3403.0124 KinEng = 657.6143 Temp = 303.6000
|
|
PotEng = -4060.6267 E_bond = 0.3784 E_angle = 4.6177
|
|
E_dihed = 0.9344 E_impro = 0.0000 E_vdwl = 804.8185
|
|
E_coul = 14588.5608 E_long = -19459.9365 Press = 700.1716
|
|
Volume = 10763.9561
|
|
Loop time of 1359.58 on 8 procs for 500000 steps with 1090 atoms
|
|
|
|
Pair time (%) = 680.508 (50.0526)
|
|
Bond time (%) = 1.84077 (0.135392)
|
|
Kspce time (%) = 266.496 (19.6013)
|
|
Neigh time (%) = 97.057 (7.13872)
|
|
Comm time (%) = 138.393 (10.1791)
|
|
Outpt time (%) = 0.256223 (0.0188457)
|
|
Other time (%) = 175.034 (12.8741)
|
|
|
|
FFT time (% of Kspce) = 33.45 (12.5518)
|
|
FFT Gflps 3d (1d only) = 3.85105 53.1149
|
|
|
|
Nlocal: 136.25 ave 144 max 128 min
|
|
Histogram: 1 1 0 1 1 1 0 1 0 2
|
|
Nghost: 4190.62 ave 4215 max 4157 min
|
|
Histogram: 1 0 0 1 2 1 0 0 0 3
|
|
Neighs: 49911 ave 58217 max 44721 min
|
|
Histogram: 2 1 2 0 0 0 1 1 0 1
|
|
|
|
Total # of neighbors = 399288
|
|
Ave neighs/atom = 366.319
|
|
Ave special neighs/atom = 2.05872
|
|
Neighbor list builds = 41270
|
|
Dangerous builds = 6635
|
|
|
|
write_restart restart.*.lmp
|
|
PPPM initialization ...
|
|
G vector (1/distance) = 0.268029
|
|
grid = 12 12 12
|
|
stencil order = 5
|
|
estimated absolute RMS force accuracy = 0.0255888
|
|
estimated relative force accuracy = 7.706e-05
|
|
using double precision FFTs
|
|
3d grid and FFT values/proc = 2197 288
|
|
write_data data.*.lmp
|
|
PPPM initialization ...
|
|
G vector (1/distance) = 0.268029
|
|
grid = 12 12 12
|
|
stencil order = 5
|
|
estimated absolute RMS force accuracy = 0.0255888
|
|
estimated relative force accuracy = 7.706e-05
|
|
using double precision FFTs
|
|
3d grid and FFT values/proc = 2197 288
|