LAMMPS (10 Mar 2017)
  using 1 OpenMP thread(s) per MPI task

units           real

atom_style      full
bond_style      harmonic
angle_style     charmm
dihedral_style  charmm
improper_style  harmonic

pair_style      lj/charmm/coul/long 8 10
pair_modify     mix arithmetic
kspace_style    pppm 1e-4

read_data       data.bpti
  orthogonal box = (-10 -10 -30) to (50 50 30)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  892 atoms
  scanning bonds ...
  4 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  18 = max dihedrals/atom
  scanning impropers ...
  2 = max impropers/atom
  reading bonds ...
  906 bonds
  reading angles ...
  1626 angles
  reading dihedrals ...
  2501 dihedrals
  reading impropers ...
  137 impropers
  4 = max # of 1-2 neighbors
  9 = max # of 1-3 neighbors
  19 = max # of 1-4 neighbors
  21 = max # of special neighbors

special_bonds   charmm
neigh_modify    delay 2 every 1


# ------------- MINIMIZE ----------

minimize 	1e-4 1e-6 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
PPPM initialization ...
WARNING: System is not charge neutral, net charge = 6 (../kspace.cpp:302)
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
  G vector (1/distance) = 0.203272
  grid = 16 16 16
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0316399
  estimated relative force accuracy = 9.52826e-05
  using double precision FFTs
  3d grid and FFT values/proc = 9261 4096
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/charmm/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory usage (min/avg/max) = 17.8596/1/0 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -3075.6498    943.91164   -2131.7381   -380.67776 
     241            0    -4503.313    749.58662   -3753.7264   -29.045104 
Loop time of 3.35722 on 1 procs for 241 steps with 892 atoms

99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
        -2131.73812515     -3753.43984087     -3753.72636847
  Force two-norm initial, final = 1086.21 26.3688
  Force max component initial, final = 310.811 3.92748
  Final line search alpha, max atom move = 0.00596649 0.0234333
  Iterations, force evaluations = 241 463

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.5003     | 2.5003     | 2.5003     |   0.0 | 74.48
Bond    | 0.24287    | 0.24287    | 0.24287    |   0.0 |  7.23
Kspace  | 0.53428    | 0.53428    | 0.53428    |   0.0 | 15.91
Neigh   | 0.069765   | 0.069765   | 0.069765   |   0.0 |  2.08
Comm    | 0.00065374 | 0.00065374 | 0.00065374 |   0.0 |  0.02
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.009358   |            |       |  0.28

Nlocal:    892 ave 892 max 892 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    31 ave 31 max 31 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    148891 ave 148891 max 148891 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 148891
Ave neighs/atom = 166.918
Ave special neighs/atom = 10.9395
Neighbor list builds = 15
Dangerous builds = 0
reset_timestep  0

# ------------- RUN ---------------

thermo          100
thermo_style    multi
timestep	8

run_style respa 3 2 8 bond 1 pair 2 kspace 3
Respa levels:
  1 = bond angle dihedral improper
  2 = pair
  3 = kspace

velocity        all create 200.0 12345678 dist uniform
#dump            dump1 all atom 100 4pti.dump

fix             1 all nvt temp 200 300 25
fix             cor all filter/corotate m 1.0
  163 = # of size 2 clusters
  0 = # of size 3 clusters
  25 = # of size 4 clusters
  0 = # of size 5 clusters
  100 = # of frozen angles

run             1000
PPPM initialization ...
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
  G vector (1/distance) = 0.203272
  grid = 16 16 16
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0316399
  estimated relative force accuracy = 9.52826e-05
  using double precision FFTs
  3d grid and FFT values/proc = 9261 4096
Per MPI rank memory usage (min/avg/max) = 19.5425/1/0 Mbytes
---------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
TotEng   =     -3220.3378 KinEng   =       531.1804 Temp     =       200.0000 
PotEng   =     -3751.5181 E_bond   =        42.2810 E_angle  =       345.2592 
E_dihed  =       337.8361 E_impro  =        24.2103 E_vdwl   =      -288.5339 
E_coul   =      -886.3622 E_long   =     -3326.2088 Press    =        83.2283 
---------------- Step      100 ----- CPU =      3.9414 (sec) ----------------
TotEng   =     -2718.8970 KinEng   =       538.6206 Temp     =       202.8014 
PotEng   =     -3257.5176 E_bond   =       203.3367 E_angle  =       566.5317 
E_dihed  =       397.6202 E_impro  =        34.6623 E_vdwl   =      -248.7451 
E_coul   =      -874.5122 E_long   =     -3336.4111 Press    =       135.8662 
---------------- Step      200 ----- CPU =      7.9028 (sec) ----------------
TotEng   =     -2660.1406 KinEng   =       626.3319 Temp     =       235.8265 
PotEng   =     -3286.4725 E_bond   =       209.5147 E_angle  =       591.7773 
E_dihed  =       388.9591 E_impro  =        29.4992 E_vdwl   =      -243.5808 
E_coul   =      -923.5115 E_long   =     -3339.1306 Press    =        88.9000 
---------------- Step      300 ----- CPU =     11.8246 (sec) ----------------
TotEng   =     -2673.8090 KinEng   =       616.7924 Temp     =       232.2346 
PotEng   =     -3290.6014 E_bond   =       202.8254 E_angle  =       568.6860 
E_dihed  =       378.4182 E_impro  =        38.2399 E_vdwl   =      -221.3236 
E_coul   =      -915.3004 E_long   =     -3342.1468 Press    =        78.8527 
---------------- Step      400 ----- CPU =     15.7990 (sec) ----------------
TotEng   =     -2614.9416 KinEng   =       649.3474 Temp     =       244.4922 
PotEng   =     -3264.2890 E_bond   =       211.6116 E_angle  =       617.2026 
E_dihed  =       399.8744 E_impro  =        40.2678 E_vdwl   =      -211.7790 
E_coul   =      -978.1624 E_long   =     -3343.3041 Press    =        -4.1958 
---------------- Step      500 ----- CPU =     19.8146 (sec) ----------------
TotEng   =     -2588.6772 KinEng   =       660.1424 Temp     =       248.5568 
PotEng   =     -3248.8196 E_bond   =       218.4786 E_angle  =       620.8605 
E_dihed  =       390.3220 E_impro  =        41.6794 E_vdwl   =      -226.3657 
E_coul   =      -953.1676 E_long   =     -3340.6269 Press    =        99.3200 
---------------- Step      600 ----- CPU =     23.8587 (sec) ----------------
TotEng   =     -2550.4618 KinEng   =       693.3384 Temp     =       261.0557 
PotEng   =     -3243.8002 E_bond   =       232.3563 E_angle  =       606.2922 
E_dihed  =       396.2469 E_impro  =        37.1980 E_vdwl   =      -235.8425 
E_coul   =      -937.1208 E_long   =     -3342.9303 Press    =       -21.7737 
---------------- Step      700 ----- CPU =     27.8381 (sec) ----------------
TotEng   =     -2554.4355 KinEng   =       692.8951 Temp     =       260.8888 
PotEng   =     -3247.3306 E_bond   =       216.3395 E_angle  =       637.7785 
E_dihed  =       391.5940 E_impro  =        43.1426 E_vdwl   =      -187.6159 
E_coul   =     -1008.1694 E_long   =     -3340.3998 Press    =        75.1484 
---------------- Step      800 ----- CPU =     31.8039 (sec) ----------------
TotEng   =     -2508.3551 KinEng   =       699.0766 Temp     =       263.2163 
PotEng   =     -3207.4317 E_bond   =       241.9936 E_angle  =       641.3631 
E_dihed  =       386.2198 E_impro  =        43.7793 E_vdwl   =      -217.7523 
E_coul   =      -964.6070 E_long   =     -3338.4282 Press    =      -127.7337 
---------------- Step      900 ----- CPU =     35.7700 (sec) ----------------
TotEng   =     -2452.7644 KinEng   =       762.1842 Temp     =       286.9776 
PotEng   =     -3214.9485 E_bond   =       243.9191 E_angle  =       649.8664 
E_dihed  =       382.4351 E_impro  =        39.0029 E_vdwl   =      -221.3389 
E_coul   =      -970.8965 E_long   =     -3337.9366 Press    =       122.7720 
---------------- Step     1000 ----- CPU =     39.7695 (sec) ----------------
TotEng   =     -2386.6805 KinEng   =       799.0253 Temp     =       300.8490 
PotEng   =     -3185.7058 E_bond   =       265.3649 E_angle  =       661.7543 
E_dihed  =       374.6843 E_impro  =        38.6877 E_vdwl   =      -229.2030 
E_coul   =      -960.7041 E_long   =     -3336.2899 Press    =       -17.9910 
Loop time of 39.7695 on 1 procs for 1000 steps with 892 atoms

Performance: 17.380 ns/day, 1.381 hours/ns, 25.145 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.169     | 29.169     | 29.169     |   0.0 | 73.34
Bond    | 7.6249     | 7.6249     | 7.6249     |   0.0 | 19.17
Kspace  | 1.1525     | 1.1525     | 1.1525     |   0.0 |  2.90
Neigh   | 0.87606    | 0.87606    | 0.87606    |   0.0 |  2.20
Comm    | 0.01563    | 0.01563    | 0.01563    |   0.0 |  0.04
Output  | 0.00048423 | 0.00048423 | 0.00048423 |   0.0 |  0.00
Modify  | 0.80446    | 0.80446    | 0.80446    |   0.0 |  2.02
Other   |            | 0.1266     |            |       |  0.32

Nlocal:    892 ave 892 max 892 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    27 ave 27 max 27 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    146206 ave 146206 max 146206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 146206
Ave neighs/atom = 163.908
Ave special neighs/atom = 10.9395
Neighbor list builds = 186
Dangerous builds = 0

unfix           cor
unfix           1


Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:43
