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lammps/examples/controller/log.5Aug16.controller.g++.4
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LAMMPS (3 Aug 2016)
# 3d Lennard-Jones melt, thermostatted by fix controller
units lj
atom_style atomic
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region box block 0 10 0 10 0 10
create_box 1 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 4000 atoms
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
variable tcontrol internal 0.5
fix tstat all langevin v_tcontrol 0.5 0.5 2938940
# equilibrate
thermo 50
run 500
Neighbor list info ...
1 neighbor list requests
update every 20 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 12 12 12
Memory usage per processor = 2.10344 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733681 0 -4.6139081 -5.0199732
50 0.61546984 -5.9273631 0 -5.0043892 -0.80234884
100 0.58816457 -6.0381041 0 -5.1560778 -1.4213766
150 0.54978107 -6.0786179 0 -5.2541524 -1.6676166
200 0.52617482 -6.1036411 0 -5.3145762 -1.8461101
250 0.52287422 -6.1266535 0 -5.3425383 -1.9824146
300 0.5108217 -6.1212898 0 -5.3552488 -1.9340949
350 0.51609466 -6.1301783 0 -5.3562299 -1.9779768
400 0.50869337 -6.1435002 0 -5.3806509 -2.0654599
450 0.50821435 -6.1436659 0 -5.381535 -2.0660991
500 0.51057155 -6.138733 0 -5.3730671 -2.0305015
Loop time of 0.453014 on 4 procs for 500 steps with 4000 atoms
Performance: 476806.251 tau/day, 1103.718 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.32365 | 0.32949 | 0.33618 | 1.0 | 72.73
Neigh | 0.043907 | 0.044821 | 0.045741 | 0.3 | 9.89
Comm | 0.037718 | 0.04614 | 0.053796 | 3.2 | 10.19
Output | 0.00033951 | 0.00036806 | 0.00042248 | 0.2 | 0.08
Modify | 0.027845 | 0.028714 | 0.029447 | 0.3 | 6.34
Other | | 0.003484 | | | 0.77
Nlocal: 1000 ave 1027 max 969 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost: 2885.25 ave 2911 max 2861 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 37772 ave 38810 max 36870 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 151088
Ave neighs/atom = 37.772
Neighbor list builds = 25
Dangerous builds not checked
# instantaneous temp for control
fix 10 all controller 100 1.0 0.5 0.0 0.0 c_thermo_temp 1.5 tcontrol
# time-average temp for control
#fix ave all ave/time 5 20 100 c_thermo_temp
#fix 10 all controller 100 0.5 0.0 0.0 f_ave 1.5 tcontrol
# run with controller
run 2500
Memory usage per processor = 2.10344 Mbytes
Step Temp E_pair E_mol TotEng Press
500 0.51057155 -6.138733 0 -5.3730671 -2.0305015
550 0.50420106 -6.1501845 0 -5.394072 -2.095219
600 0.5075585 -6.1512444 0 -5.390097 -2.0925064
650 0.61394102 -6.0420986 0 -5.1214173 -1.4274822
700 0.67032315 -5.965645 0 -4.9604117 -0.9694324
750 0.7995115 -5.8169475 0 -4.6179801 -0.13608729
800 0.87610143 -5.7296899 0 -4.4158663 0.40557198
850 0.96383524 -5.5956055 0 -4.1502141 1.1534463
900 1.0207275 -5.5145367 0 -3.9838283 1.6360277
950 1.0984003 -5.4082226 0 -3.7610341 2.2188238
1000 1.139839 -5.3115591 0 -3.6022281 2.7535047
1050 1.2025815 -5.2255494 0 -3.422128 3.2200737
1100 1.2595149 -5.1728043 0 -3.2840043 3.5501607
1150 1.3025925 -5.1191016 0 -3.1657013 3.8402647
1200 1.3678555 -5.0639122 0 -3.0126419 4.1910384
1250 1.3875027 -5.0214839 0 -2.9407501 4.404731
1300 1.3985783 -4.9905716 0 -2.8932285 4.5357644
1350 1.404464 -4.9440099 0 -2.8378405 4.7567965
1400 1.4439169 -4.9177331 0 -2.7523992 4.9211759
1450 1.4567014 -4.9145471 0 -2.7300412 4.9141048
1500 1.4538545 -4.9471549 0 -2.7669183 4.7845287
1550 1.4754919 -4.9216982 0 -2.7090137 4.9066693
1600 1.4836876 -4.9031127 0 -2.6781377 4.9962941
1650 1.4952819 -4.8996673 0 -2.6573052 5.0717102
1700 1.4951735 -4.8997078 0 -2.6575083 5.038247
1750 1.4776262 -4.8819892 0 -2.666104 5.1218618
1800 1.4696068 -4.8977646 0 -2.6939055 5.0316078
1850 1.4826885 -4.8925271 0 -2.6690504 5.0910199
1900 1.5071931 -4.9033121 0 -2.6430877 5.0838357
1950 1.4661426 -4.8827745 0 -2.6841104 5.0760354
2000 1.4767078 -4.9109185 0 -2.6964105 4.9734933
2050 1.4937469 -4.9028545 0 -2.6627943 5.0569847
2100 1.4773117 -4.8404457 0 -2.6250321 5.309595
2150 1.5092661 -4.9133618 0 -2.6500287 4.9779751
2200 1.4704363 -4.8641645 0 -2.6590615 5.1531222
2250 1.4983843 -4.8637168 0 -2.6167023 5.1627163
2300 1.5099457 -4.8616382 0 -2.5972859 5.2308054
2350 1.5175717 -4.8659949 0 -2.5902064 5.2342039
2400 1.4882052 -4.8943652 0 -2.6626154 5.0296201
2450 1.5095317 -4.874837 0 -2.6111055 5.2093244
2500 1.4868645 -4.8498 0 -2.6200609 5.2901738
2550 1.5321845 -4.8990536 0 -2.6013514 5.0684999
2600 1.4471055 -4.8422313 0 -2.6721158 5.2581052
2650 1.5274854 -4.8477035 0 -2.5570481 5.2963179
2700 1.532968 -4.824428 0 -2.5255508 5.4684052
2750 1.5040089 -4.8364477 0 -2.5809983 5.3343669
2800 1.5052109 -4.8374717 0 -2.5802198 5.3150061
2850 1.510141 -4.8485185 0 -2.5838732 5.2705772
2900 1.4994026 -4.8400966 0 -2.591555 5.3231654
2950 1.5057915 -4.8842358 0 -2.6261131 5.1645778
3000 1.5038806 -4.8661399 0 -2.610883 5.2228747
Loop time of 2.26012 on 4 procs for 2500 steps with 4000 atoms
Performance: 477850.096 tau/day, 1106.134 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.625 | 1.654 | 1.6952 | 2.2 | 73.18
Neigh | 0.2238 | 0.22532 | 0.22785 | 0.3 | 9.97
Comm | 0.18091 | 0.22445 | 0.25435 | 6.1 | 9.93
Output | 0.0015404 | 0.0016042 | 0.0017579 | 0.2 | 0.07
Modify | 0.14057 | 0.14187 | 0.14303 | 0.2 | 6.28
Other | | 0.01285 | | | 0.57
Nlocal: 1000 ave 1014 max 988 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 2705.25 ave 2718 max 2687 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 37851.2 ave 39431 max 36724 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 151405
Ave neighs/atom = 37.8513
Neighbor list builds = 125
Dangerous builds not checked
Total wall time: 0:00:02
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