#-------------------------------------------------------------------------------
# Stage 2.3: NVE integration for Deposition for 1000 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 8390514 molecule yes
fix dlan subset_thermostat langevin 300 300 20.0 221559 tally yes
fix 4 movable ave/time 1 500000 500000 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 10000 8390514 region deposition_region_N_atom mol depositing_species_N_atom vz -0.10564503102330547 -0.12912170458404001 vx 0.010269713969315307 -0.010269713969315307 vy 0.010269713969315307 -0.010269713969315307 near 1.50 id next units box
fix deposition_N_atom_2 deposition_atoms_N_atom nve
dump trj all custom 50 2.3.Trajectory.xyz id mol type q xs ys zs
fix trjE all ave/time 50 1 50 v_etotal v_pe v_ke file 2.3.energies.txt
dump trj_N_atom deposition_atoms_N_atom custom 50 2.3.trajectory_1.xyz id mol type q xs ys zs
timestep 0.2
run 5000000
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 3.7283993e-13 0 0 -614732.23 1974.0895
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1588072: (1.8370010555366126e-05, 1.2957226718088253e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1592176: (1.355601150165672e-05, 5.2431287394367336e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1592179: (7.680965095766319e-07, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1592185: (9.989445487976076e-05, 1.2655700810869114e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1592283: (1.0264757145523856e-06, 1.2679907087269444e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1592290: (3.305040335299101e-05, 3.7562915453522307e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1592291: (1.2375960778727763e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1592538: (2.0079198303213283e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1592923: (1.6792806475166293e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1593112: (5.151232627113746e-05, 0.00032039761637902523) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1593331: (7.206781153665434e-07, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1593546: (2.42602561889666e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1593572: (4.820021120676082e-06, 3.4627832441269032e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1593731: (4.476600844762806e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1593855: (4.080422584860315e-06, 4.069318127347814e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1593856: (7.869020296657001e-06, 8.770608646133282e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1593896: (1.9649996865891073e-06, 1.9531389158225857e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1593902: (3.2405242205896475e-06, 9.804343341652837e-07) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1593903: (9.28210870325811e-06, 4.459174621316616e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594002: (9.339800918860823e-07, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594012: (2.2596871114636104e-06, 9.343671612287426e-07) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594013: (1.6533514482956943e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594014: (0.0005915945774424155, 3.875809998390745e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594157: (1.5699778374484677e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594280: (0.011497334038973964, 2.6308189688440353e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594283: (0.0048086393239226985, 1.2274900612144647e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594284: (6.646195299902365e-05, 3.107668655842638e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594285: (2.682117804400832e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594370: (1.6528023722185673e-06, 2.6712730864249574e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594376: (3.755053232418133e-05, 3.6512243004937977e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594422: (0, 1.9268988483970647e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594492: (3.2787479145955082e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594495: (1.702110630986094e-05, 4.270286159411702e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594502: (3.7574548231876186e-05, 3.184114861968686e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594503: (0.0001492397494961009, 0.00010045536108705175) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594520: (1.443982122460815e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594526: (1.363448757347072e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594538: (0.00010727359549572629, 3.055505552028927e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594539: (2.0759209581492526e-06, 1.0544917710031858e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594591: (2.2709671952428766e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594592: (1.399590979611777e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594692: (2.481287103755884e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594710: (2.101294474288479e-06, 8.944126011547344e-07) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594711: (2.310230095194003e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594712: (9.747353862769088e-07, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594722: (6.981559414089879e-05, 4.5386759454106845e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594724: (1.2942089330090325e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594728: (1.310618356420801e-05, 1.0984229525569949e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594795: (3.6331655948474786e-06, 1.5271799597543671e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594796: (8.210358545171718e-06, 4.120791326244477e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594868: (3.084995010835095e-06, 9.899400438852286e-07) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594873: (1.0405509908016361e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594905: (3.0853833216666366e-06, 7.478758424151361e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594909: (8.38556667285612e-06, 5.315871827881469e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594910: (3.9750668161464874e-05, 1.1863727877465391e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594955: (1.2267830462171523e-06, 1.0318946641854555e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594956: (0.0007400823585691848, 4.010608299747379e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594957: (2.394567171876268e-05, 1.3010247726755314e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594970: (7.190687085359352e-06, 1.6289506514930581e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1594973: (2.0604695922338004e-06, 1.9960302982966424e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595036: (0.0002878568676627411, 2.208158336609631e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595037: (0, 2.135396147363215e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595043: (2.6997772419077854e-06, 1.2681957038602413e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595078: (1.3504976411463087e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595081: (7.501116546471221e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595118: (7.971584598275242e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595236: (1.7695714490488376e-05, 1.8590377481963078e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595268: (2.480179709330511e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595286: (1.6461695921535402e-06, 1.0528803475474133e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595287: (0.0002836763295134535, 0.00018583707361220038) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595301: (4.417609999617575e-06, 1.202987038841945e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595431: (1.918701169420677e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595483: (8.908479965954324e-07, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595484: (2.9499345196893013e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595527: (1.3543951704234855e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595535: (8.966513528125393e-06, 3.250008159911401e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595539: (8.602703355866935e-06, 6.463553449802563e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595541: (4.444493901517734e-06, 1.6363051959699133e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595586: (8.142000655381781e-06, 2.580715853666387e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595587: (5.951820926642768e-06, 2.6731531842270053e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595588: (0.00030279343711672464, 4.798877690980891e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595594: (5.097351733351388e-05, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595595: (2.0554030713356195e-05, 4.386087784992801e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595602: (2.7640143329873472e-05, 1.1816492408110514e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595604: (2.1629232045543174e-06, 5.3964202652801534e-06) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595607: (1.7206849554561434e-06, 0) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595620: (2.544119592473542e-06, 0.009887030676638953) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595621: (3.060317395269593e-06, 7.364971056220325e-05) (src/KOKKOS/fix_qeq_reaxff_kokkos.cpp:818)
WARNING: Fix qeq/reaxff/kk cg_solve convergence failed after 200 iterations at step 1595622: (0.0001467625857572471, 0.0001