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using 8 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
Reading data file ...
orthogonal box = (-22.470321 -8.5791788 -8.4910435) to (22.470321 8.5791788 8.4910435)
1 by 1 by 1 MPI processor grid
reading atom labelmap ...
reading bond labelmap ...
reading angle labelmap ...
reading atoms ...
720 atoms
reading velocities ...
720 velocities
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
3 = max # of special neighbors
special bonds CPU = 0.000 seconds
read_data CPU = 0.007 seconds
Read molecule template h2omol:
# Water molecule.
1 molecules
0 fragments
3 atoms with max type 4
2 bonds with max type 1
1 angles with max type 1
0 dihedrals with max type 0
0 impropers with max type 0
Created 9 atoms
using lattice units in orthogonal box = (-22.470321 -8.5791788 -8.4910435) to (22.470321 8.5791788 8.4910435)
create_atoms CPU = 0.001 seconds
720 atoms in group SiO
9 atoms in group H2O
Reading vashishta potential file SiO.1990.vashishta with DATE: 2015-10-14
dynamic group oxygen defined
Finding SHAKE clusters ...
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
3 = # of frozen angles
find clusters CPU = 0.000 seconds
WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1399)
PPPM initialization ...
extracting TIP4P info from pair style
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
G vector (1/distance) = 0.18197358
grid = 8 5 5
stencil order = 5
estimated absolute RMS force accuracy = 0.00084774316
estimated relative force accuracy = 5.8872504e-05
using double precision KISS FFT
3d grid and FFT values/proc = 1300 200
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:243)
WARNING: Communication cutoff 0 is shorter than a bond length based estimate of 2.4358. This may lead to errors. (src/comm.cpp:731)
WARNING: Increasing communication cutoff to 12.1118 for TIP4P pair style (src/KSPACE/pair_lj_cut_tip4p_long.cpp:497)
Hybrid pair style last /omp style lj/cut/tip4p/long
Last active /omp style is kspace_style pppm/tip4p/omp
0 atoms in group FixGCMC:gcmc_exclusion_group:fgcmc
0 atoms in group FixGCMC:rotation_gas_atoms:fgcmc
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:658)
Neighbor list info ...
update: every = 1 steps, delay = 1 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 11.3092
ghost atom cutoff = 12.1118
binsize = 5.6546, bins = 8 4 4
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair vashishta, perpetual, skip from (3)
attributes: full, newton on, omp, cut 11
pair build: skip/omp
stencil: none
bin: none
(2) pair lj/cut/tip4p/long, perpetual
attributes: half, newton on, omp
pair build: half/bin/newton/omp
stencil: half/bin/3d
bin: standard
(3) neighbor class addition, perpetual
attributes: full, newton on, omp, cut 11
pair build: full/bin/omp
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 22.28 | 22.28 | 22.28 Mbytes
Step Temp TotEng v_nO f_fgcmc[3] f_fgcmc[4] f_fgcmc[5] f_fgcmc[6]
0 285.13328 -6335.4325 3 0 0 0 0
250 301.23806 -6334.1075 5 133 8 167 6
500 298.08649 -6336.5221 12 251 16 249 7
750 310.49925 -6339.0375 16 389 22 411 9
1000 308.27235 -6337.839 19 490 26 510 10
1250 289.20804 -6343.732 25 642 34 658 12
1500 291.67127 -6342.8147 25 738 34 762 12
1750 294.45406 -6344.9521 25 892 36 908 14
2000 304.27408 -6343.7614 26 989 37 1011 14
2250 304.20967 -6344.4456 30 1145 41 1155 14
2500 302.53029 -6347.0541 34 1248 45 1252 14
2750 293.5522 -6347.1541 35 1395 47 1405 15
3000 301.31462 -6346.6722 37 1498 49 1502 15
3250 295.98926 -6350.1861 42 1668 54 1632 15
3500 315.34772 -6349.2633 43 1780 55 1720 15
3750 299.77631 -6351.1405 43 1942 55 1858 15
4000 297.16644 -6352.1064 45 2043 57 1957 15
4250 320.63371 -6350.2381 45 2195 57 2105 15
4500 294.15946 -6354.1359 45 2282 57 2218 15
4750 312.95401 -6351.3924 45 2428 57 2372 15
5000 295.79729 -6353.0921 45 2522 58 2478 16
5250 300.13138 -6353.0836 45 2675 58 2625 16
5500 313.72314 -6350.6764 46 2782 59 2718 16
5750 281.22551 -6354.3915 48 2926 61 2874 16
6000 311.14841 -6352.1217 48 3032 61 2968 16
6250 297.62352 -6354.9223 49 3194 62 3106 16
6500 298.80348 -6354.9364 50 3299 63 3201 16
6750 310.84837 -6354.2311 51 3452 64 3348 16
7000 302.79506 -6356.379 51 3557 64 3443 16
7250 313.3453 -6353.2668 51 3713 64 3587 16
7500 300.28937 -6354.0007 53 3814 66 3686 16
7750 296.07044 -6357.3874 53 3965 66 3835 16
8000 311.65094 -6353.4985 53 4065 66 3935 16
8250 295.0879 -6356.9759 55 4232 68 4068 16
8500 297.49933 -6356.8199 55 4334 68 4166 16
8750 304.30554 -6356.8047 56 4480 70 4320 17
9000 290.09095 -6358.5108 57 4577 71 4423 17
9250 295.8975 -6357.725 57 4712 71 4588 17
9500 283.6437 -6360.1365 57 4815 71 4685 17
9750 289.94422 -6358.3441 57 4962 71 4838 17
10000 303.91843 -6358.1184 57 5065 71 4935 17
10250 295.99277 -6358.5381 56 5219 71 5081 18
10500 313.50402 -6358.4003 56 5320 71 5180 18
10750 288.82014 -6359.6775 56 5468 71 5332 18
11000 298.28939 -6357.7881 56 5573 71 5427 18
11250 295.3045 -6359.06 56 5731 71 5569 18
11500 301.78656 -6359.3269 57 5832 72 5668 18
11750 307.42091 -6358.6623 57 5983 72 5817 18
12000 292.04752 -6359.9514 57 6078 72 5922 18
12250 299.56307 -6358.0656 57 6211 72 6089 18
12500 298.03544 -6359.297 57 6308 72 6192 18
12750 306.99008 -6360.1785 57 6469 72 6331 18
13000 305.34927 -6357.9266 57 6564 73 6436 19
13250 277.09584 -6360.5879 57 6714 73 6586 19
13500 311.63989 -6358.2502 57 6807 73 6693 19
13750 300.48141 -6357.4979 58 6956 74 6844 19
14000 292.11607 -6360.2842 58 7056 74 6944 19
14250 289.42735 -6359.5371 59 7200 75 7100 19
14500 299.53143 -6360.0445 60 7293 76 7207 19
14750 290.45103 -6360.3294 60 7439 76 7361 19
15000 303.11132 -6359.0101 60 7536 76 7464 19
15250 291.298 -6361.6093 61 7678 77 7622 19
15500 309.02792 -6358.677 61 7776 77 7724 19
15750 289.86194 -6361.7875 61 7927 77 7873 19
16000 310.62199 -6358.5162 61 8027 77 7973 19
16250 292.55568 -6361.0826 61 8188 77 8112 19
16500 303.96722 -6360.9117 61 8275 77 8225 19
16750 307.73703 -6359.8627 62 8426 78 8374 19
17000 296.13534 -6362.0025 62 8521 78 8479 19
17250 322.86037 -6357.828 62 8663 78 8637 19
17500 303.16027 -6361.1916 63 8779 79 8721 19
17750 291.48304 -6360.8008 63 8927 79 8873 19
18000 314.60178 -6358.912 63 9019 79 8981 19
18250 301.43736 -6361.1584 63 9166 80 9134 20
18500 309.43641 -6358.6889 62 9263 80 9237 21
18750 305.92921 -6360.1271 62 9411 80 9389 21
19000 291.584 -6359.9745 62 9508 80 9492 21
19250 298.46591 -6362.0899 62 9653 80 9647 21
19500 287.88815 -6361.7724 62 9745 80 9755 21
19750 307.64143 -6359.3506 62 9892 80 9908 21
20000 292.02518 -6361.5597 62 9995 80 10005 21
20250 306.70099 -6360.2752 62 10148 80 10152 21
20500 309.74547 -6359.6251 62 10245 80 10255 21
20750 285.13623 -6362.6745 62 10400 80 10400 21
21000 309.47294 -6359.5997 62 10511 80 10489 21
21250 295.4914 -6360.7633 62 10663 80 10637 21
21500 299.68623 -6361.0812 62 10757 80 10743 21
21750 305.79147 -6359.0057 62 10904 80 10896 21
22000 285.75463 -6362.1271 62 11006 80 10994 21
22250 302.91164 -6362.0101 62 11144 80 11156 21
22500 296.44168 -6360.3696 62 11228 80 11272 21
22750 287.95648 -6362.3986 62 11370 80 11430 21
23000 296.35691 -6361.1787 63 11465 81 11535 21
23250 289.6654 -6361.0781 63 11596 81 11704 21
23500 294.74814 -6363.724 63 11694 81 11806 21
23750 312.24848 -6361.1451 63 11838 81 11962 21
24000 290.41894 -6361.8481 63 11932 81 12068 21
24250 300.76491 -6362.9242 63 12082 81 12218 21
24500 301.289 -6361.1204 63 12193 81 12307 21
24750 295.01618 -6363.3924 63 12343 81 12457 21
25000 316.30004 -6359.1493 63 12441 81 12559 21
Loop time of 227.714 on 8 procs for 25000 steps with 909 atoms
Performance: 9.486 ns/day, 2.530 hours/ns, 109.787 timesteps/s, 99.796 katom-step/s
795.4% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 41.594 | 41.594 | 41.594 | 0.0 | 18.27
Bond | 0.10416 | 0.10416 | 0.10416 | 0.0 | 0.05
Kspace | 5.7081 | 5.7081 | 5.7081 | 0.0 | 2.51
Neigh | 8.1925 | 8.1925 | 8.1925 | 0.0 | 3.60
Comm | 0.76841 | 0.76841 | 0.76841 | 0.0 | 0.34
Output | 5.3755 | 5.3755 | 5.3755 | 0.0 | 2.36
Modify | 165.91 | 165.91 | 165.91 | 0.0 | 72.86
Other | | 0.05908 | | | 0.03
Nlocal: 909 ave 909 max 909 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 7137 ave 7137 max 7137 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 190327 ave 190327 max 190327 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 190327
Ave neighs/atom = 209.38064
Ave special neighs/atom = 0.41584158
Neighbor list builds = 27376
Dangerous builds = 0