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lammps/examples/peptide/log.peptide.21May08.linux.4
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LAMMPS (21 May 2008)
# Solvated 5-mer peptide
units real
atom_style full
pair_style lj/charmm/coul/long 8.0 10.0 10.0
bond_style harmonic
angle_style charmm
dihedral_style charmm
improper_style harmonic
kspace_style pppm 0.0001
read_data data.peptide
3 = max bonds/atom
6 = max angles/atom
14 = max dihedrals/atom
1 = max impropers/atom
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
1 by 2 by 2 processor grid
2004 atoms
2004 velocities
1365 bonds
786 angles
207 dihedrals
12 impropers
4 = max # of 1-2 neighbors
7 = max # of 1-3 neighbors
14 = max # of 1-4 neighbors
18 = max # of special neighbors
neighbor 2.0 bin
neigh_modify delay 5
timestep 2.0
thermo_style multi
thermo 50
fix 1 all nvt 275.0 275.0 100.0
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
19 = # of size 2 clusters
6 = # of size 3 clusters
3 = # of size 4 clusters
640 = # of frozen angles
group peptide type <= 12
84 atoms in group peptide
dump 1 peptide atom 10 dump.peptide
dump 2 peptide bond 300 dump.bond
run 300
PPPM initialization ...
G vector = 0.268721
grid = 15 15 15
RMS precision = 4.86052e-05
brick FFT buffer size/proc = 4312 960 3696
SHAKE stats (type/ave/delta) on step 0
4 1.111 1.44264e-05
6 0.996998 7.26967e-06
8 1.08 1.32536e-05
10 1.111 1.22749e-05
12 1.08 1.11767e-05
14 0.96 0
18 0.957206 4.37979e-05
31 104.519 0.00396029
Memory usage per processor = 8.58908 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005
PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4767
---------------- Step 50 ----- CPU = 0.6366 (sec) ----------------
TotEng = -5247.5482 KinEng = 1132.4030 Temp = 281.4752
PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1773
E_coul = 26803.9885 E_long = -33907.2410 Press = -1331.7941
SHAKE stats (type/ave/delta) on step 100
4 1.111 7.80751e-07
6 0.997 1.06201e-06
8 1.08 6.20437e-07
10 1.111 6.23402e-07
12 1.08 2.68046e-07
14 0.96 0
18 0.957201 5.38003e-06
31 104.52 0.000502302
---------------- Step 100 ----- CPU = 1.2804 (sec) ----------------
TotEng = -5257.9998 KinEng = 1078.0523 Temp = 267.9656
PotEng = -6336.0521 E_bond = 14.4828 E_angle = 43.4429
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270
E_coul = 26786.2252 E_long = -33906.1028 Press = -648.6625
---------------- Step 150 ----- CPU = 1.9476 (sec) ----------------
TotEng = -5287.2845 KinEng = 1098.6039 Temp = 273.0740
PotEng = -6385.8883 E_bond = 17.4924 E_angle = 32.8594
E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9699
E_coul = 26716.7972 E_long = -33906.8217 Press = -333.1793
SHAKE stats (type/ave/delta) on step 200
4 1.111 2.18836e-07
6 0.997 1.50913e-07
8 1.08 6.58567e-08
10 1.111 5.56674e-07
12 1.08 1.99344e-07
14 0.96 0
18 0.957201 3.59691e-06
31 104.52 0.000388135
---------------- Step 200 ----- CPU = 2.5921 (sec) ----------------
TotEng = -5308.4506 KinEng = 1100.5139 Temp = 273.5487
PotEng = -6408.9645 E_bond = 18.2714 E_angle = 33.3035
E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3197
E_coul = 26735.6532 E_long = -33901.9330 Press = -1470.4761
---------------- Step 250 ----- CPU = 3.2541 (sec) ----------------
TotEng = -5294.1811 KinEng = 1071.1657 Temp = 266.2538
PotEng = -6365.3467 E_bond = 14.2024 E_angle = 39.1969
E_dihed = 19.4546 E_impro = 3.1388 E_vdwl = 753.6297
E_coul = 26713.2917 E_long = -33908.2610 Press = -187.7499
SHAKE stats (type/ave/delta) on step 300
4 1.111 3.78101e-06
6 0.997001 3.51215e-06
8 1.08 2.09172e-06
10 1.111 5.64082e-06
12 1.08 2.10195e-06
14 0.96 0
18 0.957202 7.62685e-06
31 104.52 0.000805946
---------------- Step 300 ----- CPU = 3.9119 (sec) ----------------
TotEng = -5251.4403 KinEng = 1123.4658 Temp = 279.2538
PotEng = -6374.9062 E_bond = 14.2235 E_angle = 38.4663
E_dihed = 18.1383 E_impro = 2.3705 E_vdwl = 715.5987
E_coul = 26744.9572 E_long = -33908.6606 Press = -467.2532
Loop time of 3.91243 on 4 procs for 300 steps with 2004 atoms
Pair time (%) = 2.14349 (54.7867)
Bond time (%) = 0.0107697 (0.275269)
Kspce time (%) = 0.751045 (19.1964)
Neigh time (%) = 0.26354 (6.73596)
Comm time (%) = 0.415519 (10.6205)
Outpt time (%) = 0.0160949 (0.411378)
Other time (%) = 0.31197 (7.97382)
FFT time (% of Kspce) = 0.2215 (29.4923)
FFT Gflps 3d 1d-only = 0.742726 5.19614
Nlocal: 501 ave 508 max 490 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Nghost: 6586.25 ave 6628 max 6548 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs: 177008 ave 180557 max 170209 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Total # of neighbors = 708030
Ave neighs/atom = 353.308
Ave special neighs/atom = 2.34032
Neighbor list builds = 26
Dangerous builds = 0
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