#-------------------------------------------------------------------------------
# Stage 2.2: Minimization
#-------------------------------------------------------------------------------
min_style cg
min_modify dmax 0.05 line quadratic
reset_timestep 0
thermo_style custom step fmax fnorm press vol v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy pe v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888)
dump sci all custom 1000 2.2.xyz id mol type q xs ys zs
thermo 100
fix 2_2_qeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
minimize 0.0 1.0 1000 10000
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- pair reaxff command:
@Article{Aktulga12,
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
journal = {Parallel Computing},
year = 2012,
volume = 38,
pages = {245--259}
}
- fix qeq/reaxff command:
@Article{Aktulga12,
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
journal = {Parallel Computing},
year = 2012,
volume = 38,
pages = {245--259}
}
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:187)
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 = 3 3 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair reax/c/kk, perpetual
attributes: half, newton off, ghost, kokkos_device
pair build: half/bin/ghost/kk/device
stencil: full/ghost/bin/3d
bin: kk/device
(2) fix qeq/reax/kk, perpetual, copy from (1)
attributes: half, newton off, ghost, kokkos_device
pair build: copy/kk/device
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 26.45 | 26.58 | 26.74 Mbytes
Step Fmax Fnorm Press Volume v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy PotEng v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz
0 8489.2432 17945.011 4257565.3 1672.1483 4.1674486 -3661617.3 -3909405.9 -5201672.9 -164771.75 -183759.27 10264.193 -9030.2725 12.5214 12.5214 10.6652 1.5707963 1.5707963 1.5707963 3.1832315e-12 2.8421709e-12 0
100 1935.6774 2783.8347 2505218.9 1672.1483 4.1674486 -2350294 -2339882.7 -2825480 -20967.76 6214.4454 -16551.109 -17607.149 12.5214 12.5214 10.6652 1.5707963 1.5707963 1.5707963 1.8189894e-12 -2.8421709e-14 -8.9528385e-13
200 2833.1934 5969.1529 2539676.1 1672.1483 4.1674486 -2524742.6 -2543799.1 -2550486.7 43659.649 35718.033 -53353.141 -17842.211 12.5214 12.5214 10.6652 1.5707963 1.5707963 1.5707963 1.0231815e-12 9.094947e-13 3.1832315e-12
300 1153.2751 2003.34 2567536.1 1672.1483 4.1674486 -2450836.7 -2500870.5 -2750901.3 33785.405 -24344.131 -56813.758 -18063.368 12.5214 12.5214 10.6652 1.5707963 1.5707963 1.5707963 -1.3784529e-12 -1.3073986e-12 2.0321522e-12
400 354.46868 863.44821 2526940.9 1672.1483 4.1674486 -2363278.1 -2416112.4 -2801432 -4430.408 -24056.646 -27023.428 -18202.657 12.5214 12.5214 10.6652 1.5707963 1.5707963 1.5707963 7.6738615e-13 -1.4779289e-12 -2.2737368e-13
500 154.92111 647.90402 2564871.3 1672.1483 4.1674486 -2419235.5 -2449425.8 -2825952.6 309.35492 -20778.358 -45469.033 -18548.378 12.5214 12.5214 10.6652 1.5707963 1.5707963 1.5707963 -9.3791641e-13 2.8421709e-12 -9.9475983e-13
600 2447.2082 4834.071 2485763.7 1672.1483 4.1674486 -2180831.6 -2170843 -3105616.5 -48926.414 -110542.21 -35387.496 -18678.871 12.5214 12.5214 10.6652 1.5707963 1.5707963 1.5707963 -2.543743e-12 -3.2400749e-12 -1.3642421e-12
700 487.88628 1133.9384 2576433.8 1672.1483 4.1674486 -2435958.1 -2484478.4 -2808865.1 23766.309 -12855.669 -29256.899 -18828.789 12.5214 12.5214 10.6652 1.5707963 1.5707963 1.5707963 1.1368684e-13 -4.5474735e-13 -9.9475983e-13
800 479.65689 1271.4578 2545770.9 1672.1483 4.1674486 -2386095.4 -2434461.7 -2816755.5 -1066.3457 -14860.217 -28682.859 -18867.01 12.5214 12.5214 10.6652 1.5707963 1.5707963 1.5707963 -1.9468871e-12 2.1032065e-12 7.0201622e-12
900 590.01789 1352.796 2576099.1 1672.1483 4.1674486 -2414164.4 -2424344.1 -2889788.7 -18436.301 2207.1881 -60435.703 -18970.011 12.5214 12.5214 10.6652 1.5707963 1.5707963 1.5707963 3.399947e-12 -3.9790393e-13 -7.2475359e-13
1000 587.97816 1358.6475 2513646.8 1672.1483 4.1674486 -2307592.3 -2351002.4 -2882345.7 -13224.327 -17060.841 -26762.085 -19015.645 12.5214 12.5214 10.6652 1.5707963 1.5707963 1.5707963 6.6791017e-13 5.9117156e-12 1.2221335e-12
Loop time of 955.45 on 16 procs for 1000 steps with 216 atoms
99.9% CPU use with 16 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-9030.27246733301 -19015.6327742922 -19015.6450632365
Force two-norm initial, final = 17945.011 1358.6475
Force max component initial, final = 8489.2432 587.97816
Final line search alpha, max atom move = 3.4244012e-07 0.00020134731
Iterations, force evaluations = 1000 9605
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 879.31 | 893.77 | 912.21 | 25.0 | 93.54
Bond | 0.0028657 | 0.0044308 | 0.011561 | 3.4 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 1.2706 | 19.708 | 34.173 | 168.0 | 2.06
Output | 0.0018321 | 0.0018568 | 0.0020434 | 0.1 | 0.00
Modify | 41.533 | 41.548 | 41.557 | 0.1 | 4.35
Other | | 0.4166 | | | 0.04
Nlocal: 13.5 ave 16 max 11 min
Histogram: 1 0 4 0 1 0 8 0 0 2
Nghost: 3107.56 ave 3127 max 3084 min
Histogram: 1 1 2 3 0 2 1 2 2 2
Neighs: 12423.2 ave 14713 max 10129 min
Histogram: 1 0 4 0 1 6 2 0 0 2
Total # of neighbors = 198771
Ave neighs/atom = 920.23611
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
undump sci
unfix 2_2_qeq
log 2.3_Velocities.out