#-------------------------------------------------------------------------------
# Stage 2.3: NVE integration for Deposition for 100 ps with a timestep of 0.2 fs
#-------------------------------------------------------------------------------
group deposition_atoms_TSA id 22537 22538 22539 22540 22541 22542 22543 22544
8 atoms in group deposition_atoms_TSA
group deposition_atoms_TSA id 22545 22546 22547 22548 22549 22550 22551
15 atoms in group deposition_atoms_TSA
delete_atoms group deposition_atoms_TSA
WARNING: Ignoring 'compress yes' for molecular system (src/delete_atoms.cpp:140)
Deleted 15 atoms, new total = 43317
molecule depositing_species_TSA deposition_TSA.dat
Read molecule template depositing_species_TSA:
1 molecules
0 fragments
15 atoms with max type 4
0 bonds with max type 0
0 angles with max type 0
0 dihedrals with max type 0
0 impropers with max type 0
region deposition_region_TSA block EDGE EDGE EDGE EDGE 300 330 units box
group deposition_atoms_TSA_1 id 22552 22553 22554 22555 22556 22557 22558 22559
8 atoms in group deposition_atoms_TSA_1
group deposition_atoms_TSA_1 id 22560 22561 22562 22563 22564 22565 22566
15 atoms in group deposition_atoms_TSA_1
delete_atoms group deposition_atoms_TSA_1
WARNING: Ignoring 'compress yes' for molecular system (src/delete_atoms.cpp:140)
Deleted 15 atoms, new total = 43302
molecule depositing_species_TSA_1 deposition_TSA_1.dat
Read molecule template depositing_species_TSA_1:
1 molecules
0 fragments
15 atoms with max type 4
0 bonds with max type 0
0 angles with max type 0
0 dihedrals with max type 0
0 impropers with max type 0
region deposition_region_TSA_1 block EDGE EDGE EDGE EDGE 300 330 units box
group deposition_atoms_TSA_2 id 22567 22568 22569 22570 22571 22572 22573 22574
8 atoms in group deposition_atoms_TSA_2
group deposition_atoms_TSA_2 id 22575 22576 22577 22578 22579 22580 22581
15 atoms in group deposition_atoms_TSA_2
delete_atoms group deposition_atoms_TSA_2
WARNING: Ignoring 'compress yes' for molecular system (src/delete_atoms.cpp:140)
Deleted 15 atoms, new total = 43287
molecule depositing_species_TSA_2 deposition_TSA_2.dat
Read molecule template depositing_species_TSA_2:
1 molecules
0 fragments
15 atoms with max type 4
0 bonds with max type 0
0 angles with max type 0
0 dihedrals with max type 0
0 impropers with max type 0
region deposition_region_TSA_2 block EDGE EDGE EDGE EDGE 300 330 units box
group deposition_atoms_TSA_3 id 22582 22583 22584 22585 22586 22587 22588 22589
8 atoms in group deposition_atoms_TSA_3
group deposition_atoms_TSA_3 id 22590 22591 22592 22593 22594 22595 22596
15 atoms in group deposition_atoms_TSA_3
delete_atoms group deposition_atoms_TSA_3
WARNING: Ignoring 'compress yes' for molecular system (src/delete_atoms.cpp:140)
Deleted 15 atoms, new total = 43272
molecule depositing_species_TSA_3 deposition_TSA_3.dat
Read molecule template depositing_species_TSA_3:
1 molecules
0 fragments
15 atoms with max type 4
0 bonds with max type 0
0 angles with max type 0
0 dihedrals with max type 0
0 impropers with max type 0
region deposition_region_TSA_3 block EDGE EDGE EDGE EDGE 300 330 units box
uncompute thermo_temp
compute thermo_temp movable temp
thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke
WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:903)
thermo ${Nthermo}
thermo 0
fix 1 movable nve
fix dlan subset_thermoset langevin 300 300 20.0 1321151 tally yes
fix 2 movable ave/time 1 50000 50000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy f_dlan file 2.3_averages.txt off 1
fix 3 movable ave/time 50 1 50 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy f_dlan file 2.3_instantaneous.txt
fix 4 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
fix deposition_TSA_1 deposition_atoms_TSA deposit 100 0 5000 53 region deposition_region_TSA mol depositing_species_TSA vz -0.025275614576186285 -0.030892417815338795 vx -0.10481097532317302 0.10481097532317302 vy -0.10481097532317302 0.10481097532317302 near 1.50 id next units box
fix deposition_TSA_2 deposition_atoms_TSA nve
fix deposition_TSA_1_1 deposition_atoms_TSA_1 deposit 100 0 5000 167484860 region deposition_region_TSA_1 mol depositing_species_TSA_1 vz -0.025275614576186285 -0.030892417815338795 vx -0.10481097532317302 0.10481097532317302 vy -0.10481097532317302 0.10481097532317302 near 1.50 id next units box
fix deposition_TSA_1_2 deposition_atoms_TSA_1 nve
fix deposition_TSA_2_1 deposition_atoms_TSA_2 deposit 100 0 5000 273089593 region deposition_region_TSA_2 mol depositing_species_TSA_2 vz -0.025275614576186285 -0.030892417815338795 vx -0.10481097532317302 0.10481097532317302 vy -0.10481097532317302 0.10481097532317302 near 1.50 id next units box
fix deposition_TSA_2_2 deposition_atoms_TSA_2 nve
fix deposition_TSA_3_1 deposition_atoms_TSA_3 deposit 100 0 5000 76443841 region deposition_region_TSA_3 mol depositing_species_TSA_3 vz -0.025275614576186285 -0.030892417815338795 vx -0.10481097532317302 0.10481097532317302 vy -0.10481097532317302 0.10481097532317302 near 1.50 id next units box
fix deposition_TSA_3_2 deposition_atoms_TSA_3 nve
dump trj all custom 10000 2.3.Trajectory.xyz id mol type q xs ys zs
fix trjE all ave/time 10000 1 10000 v_etotal v_pe v_ke file 2.3.energies.txt
dump trj_TSA deposition_atoms_TSA custom 10000 2.3.trajectory_1.xyz id mol type q xs ys zs
dump trj_TSA_1 deposition_atoms_TSA_1 custom 10000 2.3.trajectory_2.xyz id mol type q xs ys zs
dump trj_TSA_2 deposition_atoms_TSA_2 custom 10000 2.3.trajectory_3.xyz id mol type q xs ys zs
dump trj_TSA_3 deposition_atoms_TSA_3 custom 10000 2.3.trajectory_4.xyz id mol type q xs ys zs
timestep 0.2
run 500000
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
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 12, bins = 17 3 42
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
attributes: full, newton off, kokkos_device
pair build: full/bin/kk/device
stencil: full/bin/3d
bin: kk/device
WARNING: Fixes cannot yet send exchange data in Kokkos communication, switching to classic exchange/border communication (src/KOKKOS/comm_kokkos.cpp:581)
Per MPI rank memory allocation (min/avg/max) = 397.9 | 397.9 | 397.9 Mbytes
Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng
0 1e-06 -113473.97 3065240 0.48737675 299.92982 0 0 0 0 -1984732.8 -212093.15 0 0 -2196825.9 38685.738
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 82749: (1.991736601649393e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 82750: (2.2533019488089164e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 82774: (0.00015294969605686047, 5.7076972233664555e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 82853: (5.005125879801846e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83095: (1.991124615221614e-05, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83099: (1.1373465897656256e-05, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83221: (7.386445347643957e-06, 1.3379196672161503e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83253: (0.001780411633681187, 8.78869578060705e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83254: (6.4882933662577564e-06, 1.253858299725145e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83259: (5.994898566669177e-06, 1.3292692093207402e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83260: (1.1695833913158181e-05, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83261: (1.4760233223984697e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83262: (5.5870487443121645e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83269: (1.415141235087522e-05, 2.207559080797271e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83272: (1.2341943898420912e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83278: (4.577768748159778e-05, 8.741313065760898e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83279: (9.954148663266957e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83280: (1.9007586445082314e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83283: (2.466889111097711e-05, 1.3511450056859647e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83289: (0.00014915477266325697, 6.472882554121494e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83290: (1.4431341482022619e-05, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83291: (0.0021431185417203034, 0.0007532301238385319) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83292: (0.00037791918853800975, 3.242810016683154e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83293: (0.0023250809901789126, 5.1719366761078814e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83297: (7.792418005345385e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83303: (9.624114573233907e-07, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83309: (1.8880718451394805e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83310: (4.015436249908669e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83311: (0.0001855334228107598, 1.375401904189186e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83323: (4.2448892116801856e-05, 3.7960600492235097e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83330: (7.013970962807373e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83331: (1.1201739844947521e-05, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83340: (2.6746280911799042e-05, 2.7545458282991973e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83341: (0.0034169452496117005, 9.529111101861868e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83352: (3.320663523687086e-05, 2.519357521826222e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83354: (1.4972966060479983e-05, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83355: (2.5764715662312146e-05, 8.999250734125044e-07) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83358: (1.1104104992464847e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83359: (8.737558732122607e-06, 1.0142710103888405e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83360: (3.566170764758668e-05, 2.19049446712307e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83361: (0.000101603565810901, 1.380499796340006e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83365: (1.0427829162565746e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83367: (1.3627497301349165e-05, 7.038709251243557e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83373: (6.0103757003615605e-05, 4.492017476683215e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83374: (1.6533451839422327e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83375: (5.957971777311357e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83376: (1.228869223851484e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83377: (0.00024664677066189503, 4.2816375582547123e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83378: (0.00023427545586527962, 4.5916406629023034e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83387: (1.1449466842882728e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83392: (1.2934672272527836e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83393: (4.816171149598255e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83395: (0.0002758600178894787, 1.3776862631107777e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83403: (2.2229451603568733e-05, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83410: (0.0001213757163904406, 2.5954719705486148e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83411: (0.00019546050102963562, 4.372113517200094e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83412: (6.540877905878949e-05, 6.94716939545714e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83413: (0.0006435754097906174, 8.15884443841217e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83414: (0.002879672939484102, 9.912109576873486e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83415: (5.861182288927342e-05, 3.8016873482885437e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83416: (0.0006900652362718385, 0.0001330926957767635) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83417: (0.0019908523158640554, 0.00020620043225256477) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83418: (0.0004219143219839261, 5.615566952908762e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83419: (0.0077034362930676215, 0.014890985753874464) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83420: (5.915837228427907, 0.008673421332747483) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83421: (0.1760600024472855, 0.0009225416654406723) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83422: (0.38944150125332677, 0.00384040130642505) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83423: (0.17279216407968812, 0.002073651489864598) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83424: (0.5192495838301161, 0.013185710503890611) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83425: (1.772630464115508, 0.015190276726861612) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83426: (0.4439573035160905, 0.007857807853917138) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83427: (0.4031806424752407, 0.017466647356828548) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83428: (0.316092065913108, 0.013125027513017789) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83429: (0.6743162819528077, 0.012878594981157133) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83430: (0.42563573967593055, 0.011663104193269052) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83431: (0.14364496820628406, 0.0013908137789759509) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83432: (0.1511154804211575, 0.0025449976694086394) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83433: (1.2957246788461705, 0.004185037848696893) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83434: (1.4902384507220066, 0.009573108813712433) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83435: (1.042957775025918, 0.010855362207215414) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83436: (0.8924829678381143, 0.011723124513052652) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83437: (0.6558761217207819, 0.007226254504300796) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83438: (0.8901414889315749, 0.014706028943653091) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83439: (1.8511428093805036, 0.010181365456888039) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83440: (2.0481603980745353, 0.020992716731514212) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83441: (28.838540057999197, 0.003501853365916581) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83442: (2.7014468701784415, 0.011270194629500595) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83443: (1.5289779941839967, 0.010991456173478483) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83444: (6.150617092365916, 0.02901508413881101) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83445: (17.129691855675375, 0.06797227021026082) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83446: (3.905754757973489, 0.09216428536826758) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83447: (3.868557982577626, 0.060596390057117006) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83448: (2.011227537916707, 0.07297786108446902) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 83449: (1.5809826322347091, 0.049298184850258366) (sr