#-------------------------------------------------------------------------------
# Stage 2.3: NVE integration for Deposition for 100 ps with a timestep of 0.2 fs
#-------------------------------------------------------------------------------
group deposition_atoms_N_atom id 4657
1 atoms in group deposition_atoms_N_atom
delete_atoms group deposition_atoms_N_atom
WARNING: Ignoring 'compress yes' for molecular system (src/delete_atoms.cpp:140)
Deleted 1 atoms, new total = 4656
molecule depositing_species_N_atom deposition_N_atom.dat
Read molecule template depositing_species_N_atom:
1 molecules
0 fragments
1 atoms with max type 1
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_N_atom block EDGE EDGE EDGE EDGE 50 60 units box
region evaporation_region block EDGE EDGE EDGE EDGE 90 EDGE units box
group evaporation_group dynamic all region evaporation_region every 1000
dynamic group evaporation_group defined
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 2 evaporation_group reax/c/species 1 1 1000 removed_fragments.out element N Si terse yes
fix 3 all evaporate 1000 1000 evaporation_region 1 molecule yes
fix dlan subset_thermostat langevin 300 300 20.0 401 tally yes
fix 4 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 5 movable ave/time 50000000 1 50000000 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 6 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
fix deposition_N_atom_1 deposition_atoms_N_atom deposit 500 0 1000 1 region deposition_region_N_atom mol depositing_species_N_atom vz -0.10564503102330547 -0.12912170458404001 vx 0.020697854830212851 -0.020697854830212851 vy 0.020697854830212851 -0.020697854830212851 near 1.50 id next units box
fix deposition_N_atom_2 deposition_atoms_N_atom nve
dump trj all custom 50000 2.3.Trajectory.xyz id mol type q xs ys zs
fix trjE all ave/time 50000 1 50000 v_etotal v_pe v_ke file 2.3.energies.txt
dump trj_N_atom deposition_atoms_N_atom custom 50000 2.3.trajectory_1.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 = 8 3 8
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) = 52.27 | 52.27 | 52.27 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 -18092.656 253683.8 0.85517953 300.07526 0 0 0 0 -614732.23 1.2158474e-12 0 0 -614732.23 1974.0895
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 413980: (3.6116284171145785e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 413983: (0.0005699220319828349, 4.70377230265491e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 413984: (1.940794031870079e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414141: (2.474495154512958e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414150: (1.0001587525687217e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414362: (6.200712050172348e-06, 1.333523028709248e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414364: (6.796954720412123e-05, 1.828372164434937e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414374: (0.00010628252243434406, 8.683545544994185e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414376: (9.623063176933778e-07, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414393: (3.910539352830987e-06, 9.900687094669466e-07) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414398: (2.043801588226622e-06, 8.543278277169891e-07) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414401: (5.249909425078709e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414423: (1.1118250025858924e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414486: (1.0957717441133696e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414513: (0.0002640338841088624, 7.351903437465686e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414534: (1.1355870836997308e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414535: (2.658133059144108e-06, 8.777409759003051e-07) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414626: (1.3189351480828898e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414627: (1.9113215065321558e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414645: (1.8667111152010272e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414745: (3.345462718469279e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414746: (0.000141163409644158, 5.320891743263156e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414761: (1.2932818926945075e-05, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414792: (6.107995109762102e-05, 3.2654505638331164e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414796: (2.78859383743999e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414852: (2.7779472847026876e-05, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414854: (0.00012222871459966126, 1.039716142229065e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414886: (4.803365936038641e-06, 2.1287552029223877e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414931: (1.310833910789167e-05, 4.368209182508277e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414932: (4.419477311189098e-05, 1.4590693679958565e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414933: (0.00016521277602470896, 0.00015720122757476097) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414934: (0.003508666179582353, 0.0008159800317877697) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414935: (0.00019977936498838552, 0.00011272856860401485) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414936: (0.0008717289837926258, 7.0262130390893265e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414937: (0.014386620174431005, 4.030674102835895e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414938: (0.0006067611423998272, 3.5756211064910634e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414939: (0.00010902289975108629, 4.01844968454661e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414940: (2.2028645168866594e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414941: (1.7017861949747095e-05, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414943: (1.584942596168636e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414944: (2.3274964807807082e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414951: (7.051927426350716e-06, 1.950811170731569e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414952: (1.912225321312487e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414954: (0.01006237427148605, 0.00016658814021240146) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414958: (2.001879790893637e-05, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414960: (5.0823049705070685e-05, 1.7372134722467095e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414961: (0.00017736055212106758, 7.213684921214307e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414963: (1.3512401953663927e-06, 4.640277483266115e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414964: (2.987806328226957e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414965: (9.79597456215098e-06, 1.932089319055956e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414966: (4.038837464503307e-06, 1.7943436230697187e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414967: (1.1285290504052247e-05, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 414995: (0.0002063517762318047, 0.0004331927394470166) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415003: (2.573687462189081e-05, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415004: (4.051111829303607e-05, 1.8904231749674596e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415005: (0.00018676996456960975, 4.078130024417944e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415007: (1.9338472195865922e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415008: (1.8426455360929694e-06, 1.0125449726206646e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415032: (1.0867121450963638e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415048: (1.0055601000192624e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415052: (1.6411980352220023e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415067: (0.0005597509920910407, 0.0001199424483100436) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415068: (3.0022486957297557e-06, 1.3393669123576752e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415069: (7.857348204532785e-06, 2.0796083727813996e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415070: (0.000178778895689949, 8.212346392657995e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415071: (2.379897146439396e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415072: (2.3922039156646078e-05, 6.954231819430042e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415073: (9.292930227113556e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415082: (0.0002449410936706823, 3.471398641532284e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415102: (1.6810644880080881e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415103: (9.550581736104603e-05, 9.14358531362046e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415108: (1.0123042453556942e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415109: (0.00044730456366509657, 7.345662359363696e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415112: (1.5061364716493665e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415113: (7.264929184276227e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415117: (7.054131226267246e-06, 1.4637455266451753e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415121: (1.5655580838097309e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415122: (3.580482391137582e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415123: (8.023706198765118e-05, 7.349248360217756e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415124: (4.505376747131147e-05, 6.774320001064173e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415125: (8.01040532620037e-05, 8.608711115786277e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415126: (1.3981290814668903e-05, 1.8980631950284485e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415127: (0.00015863496536663968, 4.661555530572541e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415128: (0.00034223983346033605, 1.6757028271795318e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415136: (9.48461015786866e-06, 5.014434684118245e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415137: (0.0013071838522423116, 0.00012569292817805238) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415165: (5.913057610566872e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415166: (6.586701348015636e-05, 4.0934551977635865e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415167: (1.1916798020627217e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 415173: (0.00015143645209789186, 7.285336584260209e-05) (src/KOKKOS/fix_qeq_reaxff_kokko