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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 = 0.001 seconds
read_data CPU = 0.021 seconds
Read molecule template h2omol:
# LAMMPS Input File (License CC BY 4.0)
1 molecules
0 fragments
0 bodies
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 = 0.005 seconds
720 atoms in group SiO
9 atoms in group H2O
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:1402)
PPPM initialization ...
extracting TIP4P info from pair style
using 12-bit tables for long-range coulomb
G vector (1/distance) = 0.24141359
grid = 15 8 8
stencil order = 5
estimated absolute RMS force accuracy = 6.7340943e-05
estimated relative force accuracy = 4.6765697e-06
using double precision KISS FFT
3d grid and FFT values/proc = 4500 960
WARNING: Communication cutoff 0 is shorter than a bond length based estimate of 3.4358. This may lead to errors. (src/comm.cpp:743)
WARNING: Increasing communication cutoff to 13.1118 for TIP4P pair style (src/KSPACE/pair_lj_cut_tip4p_long.cpp:497)
Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule
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:671)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12.3092
ghost atom cutoff = 13.1118
binsize = 6.1546, bins = 8 3 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/tip4p/long/omp, perpetual
attributes: half, newton on, omp
pair build: half/bin/newton/omp
stencil: half/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) = 15.14 | 15.14 | 15.14 Mbytes
Step Temp TotEng v_nO f_fgcmc[3] f_fgcmc[4] f_fgcmc[5] f_fgcmc[6]
0 285.13328 28.231699 3 0 0 0 0
WARNING: Using kspace solver on system with no charge (src/kspace.cpp:317)
250 287.09024 26.398541 5 133 7 167 5
500 286.18769 25.678365 13 251 15 249 5
750 289.85524 24.769955 15 389 18 411 6
1000 290.60512 23.438181 20 490 24 510 7
1250 293.73943 21.679678 25 642 29 658 7
1500 290.86992 20.343102 26 738 30 762 7
1750 290.76853 19.584048 28 892 32 908 7
2000 286.54129 18.343346 30 989 35 1011 8
2250 289.22871 16.928987 33 1145 39 1155 9
2500 293.31837 15.827667 36 1248 42 1252 9
2750 288.68454 14.209274 37 1395 43 1405 9
3000 282.74683 13.114289 39 1498 45 1502 9
3250 292.96677 12.863897 41 1668 48 1632 10
3500 287.21543 11.929056 41 1780 48 1720 10
3750 288.52503 11.648251 41 1942 48 1858 10
4000 292.24263 12.190964 42 2043 49 1957 10
4250 287.30011 11.054955 43 2195 50 2105 10
4500 286.83122 9.6244394 46 2282 53 2218 10
4750 288.22988 9.9025223 46 2428 53 2372 10
5000 289.86985 9.7827882 47 2522 54 2478 10
5250 291.80884 8.988918 48 2675 55 2625 10
5500 285.60112 9.1804836 48 2782 55 2718 10
5750 288.59407 9.02452 48 2926 55 2874 10
6000 286.1604 8.490665 48 3032 55 2968 10
6250 296.24995 9.977744 50 3194 57 3106 10
6500 289.17583 8.0629623 52 3299 59 3201 10
6750 285.19968 6.6059655 52 3452 59 3348 10
7000 284.14005 5.7845235 53 3557 60 3443 10
7250 287.75481 5.9681571 54 3713 61 3587 10
7500 289.88326 6.5106899 54 3814 61 3686 10
7750 289.24912 7.0963261 54 3965 61 3835 10
8000 284.36474 5.89911 54 4065 61 3935 10
8250 294.0935 6.2710579 54 4232 62 4068 11
8500 286.80916 6.2547292 54 4334 62 4166 11
8750 291.9208 6.4446004 54 4480 62 4320 11
9000 287.79423 5.1500341 54 4577 62 4423 11
9250 288.32055 6.3707377 54 4712 62 4588 11
9500 286.53507 5.7091461 54 4815 62 4685 11
9750 287.65865 5.1063463 55 4962 63 4838 11
10000 286.5936 5.3015042 55 5065 63 4935 11
10250 292.81991 5.8601787 55 5219 63 5081 11
10500 288.23815 5.3538986 55 5320 63 5180 11
10750 285.04044 5.3792026 55 5468 63 5332 11
11000 293.58139 6.6474169 55 5573 63 5427 11
11250 289.14985 5.0190296 56 5731 64 5569 11
11500 285.08524 4.6139459 57 5832 65 5668 11
11750 285.80712 3.6660371 57 5983 65 5817 11
12000 289.91315 5.1792165 57 6078 65 5922 11
12250 288.39192 4.2930581 57 6211 65 6089 11
12500 285.52581 3.6509727 57 6308 65 6192 11
12750 288.98348 4.7156162 57 6469 65 6331 11
13000 285.11243 4.0141543 57 6564 65 6436 11
13250 292.71619 4.6187364 57 6714 65 6586 11
13500 289.76664 3.7791852 57 6807 65 6693 11
13750 285.29101 2.5955853 57 6956 65 6844 11
14000 289.1191 3.5385084 58 7056 66 6944 11
14250 284.42452 2.6404144 58 7200 66 7100 11
14500 288.95921 3.1630879 58 7293 66 7207 11
14750 288.85703 3.9217099 58 7439 66 7361 11
15000 292.84919 4.4643307 59 7536 67 7464 11
15250 287.25179 3.1037448 59 7678 67 7622 11
15500 291.96373 4.1476909 60 7776 68 7724 11
15750 293.89425 3.3544946 60 7927 68 7873 11
16000 288.45222 2.5929375 60 8027 68 7973 11
16250 284.82874 2.1337271 60 8188 68 8112 11
16500 290.76339 2.4580167 60 8275 68 8225 11
16750 288.48243 2.2014532 60 8426 68 8374 11
17000 285.53021 1.5762885 60 8521 68 8479 11
17250 286.30276 2.668983 60 8663 68 8637 11
17500 296.95666 4.2725519 60 8779 68 8721 11
17750 289.12539 3.251464 60 8927 68 8873 11
18000 288.65605 2.2493611 60 9019 68 8981 11
18250 289.40266 1.8873629 61 9166 69 9134 11
18500 294.58929 2.8483963 61 9263 69 9237 11
18750 286.59595 1.903259 61 9411 69 9389 11
19000 297.61329 2.9444893 61 9508 69 9492 11
19250 286.17133 2.0800155 61 9653 69 9647 11
19500 289.1404 2.1892949 61 9745 69 9755 11
19750 289.97991 3.043346 61 9892 69 9908 11
20000 289.0204 2.1273179 61 9995 69 10005 11
20250 293.59557 3.2554451 61 10148 69 10152 11
20500 290.19469 2.2779165 61 10245 69 10255 11
20750 287.45197 1.5468323 61 10400 69 10400 11
21000 283.91296 0.6714672 62 10511 70 10489 11
21250 289.59139 1.7664528 63 10663 71 10637 11
21500 288.00955 0.86688947 63 10757 71 10743 11
21750 286.8978 1.0799514 63 10904 71 10896 11
22000 294.6714 1.8565417 63 11006 71 10994 11
22250 283.49077 1.1162626 63 11144 71 11156 11
22500 286.00652 1.2349926 63 11228 71 11272 11
22750 295.14778 2.4463618 63 11370 71 11430 11
23000 286.01767 1.0527339 63 11465 71 11535 11
23250 285.99931 0.031659036 63 11596 71 11704 11
23500 293.92063 1.2810018 63 11694 71 11806 11
23750 292.817 1.6515483 63 11838 71 11962 11
24000 288.85206 1.4020241 63 11932 71 12068 11
24250 290.48832 0.93202148 64 12082 72 12218 11
24500 284.40287 0.65455621 64 12193 72 12307 11
24750 291.60409 0.15347841 64 12343 72 12457 11
25000 285.58108 0.62592382 64 12441 72 12559 11
Loop time of 423.461 on 8 procs for 25000 steps with 912 atoms
Performance: 5.101 ns/day, 4.705 hours/ns, 59.037 timesteps/s, 53.842 katom-step/s
826.5% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 84.971 | 84.971 | 84.971 | 0.0 | 20.07
Bond | 0.84766 | 0.84766 | 0.84766 | 0.0 | 0.20
Kspace | 27.296 | 27.296 | 27.296 | 0.0 | 6.45
Neigh | 6.1532 | 6.1532 | 6.1532 | 0.0 | 1.45
Comm | 2.9274 | 2.9274 | 2.9274 | 0.0 | 0.69
Output | 17.537 | 17.537 | 17.537 | 0.0 | 4.14
Modify | 283.53 | 283.53 | 283.53 | 0.0 | 66.96
Other | | 0.1992 | | | 0.05
Nlocal: 912 ave 912 max 912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8278 ave 8278 max 8278 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 247559 ave 247559 max 247559 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 247559
Ave neighs/atom = 271.44627
Ave special neighs/atom = 0.42105263
Neighbor list builds = 26187
Dangerous builds = 0