#-------------------------------------------------------------------------------
# Stage 2.3: NVE integration for Deposition for 500 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 = 36495
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 255 260 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 = 36480
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 255 260 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 = 36465
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 255 260 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 = 36450
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 255 260 units box
group deposition_atoms_TSA_4 id 36421 36422 36423 36424 36425 36426 36427 36428
8 atoms in group deposition_atoms_TSA_4
group deposition_atoms_TSA_4 id 36429 36430 36431 36432 36433 36434 36435
15 atoms in group deposition_atoms_TSA_4
delete_atoms group deposition_atoms_TSA_4
WARNING: Ignoring 'compress yes' for molecular system (src/delete_atoms.cpp:140)
Deleted 15 atoms, new total = 36435
molecule depositing_species_TSA_4 deposition_TSA_4.dat
Read molecule template depositing_species_TSA_4:
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_4 block EDGE EDGE EDGE EDGE 255 260 units box
group deposition_atoms_TSA_5 id 36436 36437 36438 36439 36440 36441 36442 36443
8 atoms in group deposition_atoms_TSA_5
group deposition_atoms_TSA_5 id 36444 36445 36446 36447 36448 36449 36450
15 atoms in group deposition_atoms_TSA_5
delete_atoms group deposition_atoms_TSA_5
WARNING: Ignoring 'compress yes' for molecular system (src/delete_atoms.cpp:140)
Deleted 15 atoms, new total = 36420
molecule depositing_species_TSA_5 deposition_TSA_5.dat
Read molecule template depositing_species_TSA_5:
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_5 block EDGE EDGE EDGE EDGE 255 260 units box
group deposition_atoms_TSA_6 id 36451 36452 36453 36454 36455 36456 36457 36458
8 atoms in group deposition_atoms_TSA_6
group deposition_atoms_TSA_6 id 36459 36460 36461 36462 36463 36464 36465
15 atoms in group deposition_atoms_TSA_6
delete_atoms group deposition_atoms_TSA_6
WARNING: Ignoring 'compress yes' for molecular system (src/delete_atoms.cpp:140)
Deleted 15 atoms, new total = 36405
molecule depositing_species_TSA_6 deposition_TSA_6.dat
Read molecule template depositing_species_TSA_6:
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_6 block EDGE EDGE EDGE EDGE 255 260 units box
group deposition_atoms_TSA_7 id 36466 36467 36468 36469 36470 36471 36472 36473
8 atoms in group deposition_atoms_TSA_7
group deposition_atoms_TSA_7 id 36474 36475 36476 36477 36478 36479 36480
15 atoms in group deposition_atoms_TSA_7
delete_atoms group deposition_atoms_TSA_7
WARNING: Ignoring 'compress yes' for molecular system (src/delete_atoms.cpp:140)
Deleted 15 atoms, new total = 36390
molecule depositing_species_TSA_7 deposition_TSA_7.dat
Read molecule template depositing_species_TSA_7:
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_7 block EDGE EDGE EDGE EDGE 255 260 units box
group deposition_atoms_TSA_8 id 36481 36482 36483 36484 36485 36486 36487 36488
8 atoms in group deposition_atoms_TSA_8
group deposition_atoms_TSA_8 id 36489 36490 36491 36492 36493 36494 36495
15 atoms in group deposition_atoms_TSA_8
delete_atoms group deposition_atoms_TSA_8
WARNING: Ignoring 'compress yes' for molecular system (src/delete_atoms.cpp:140)
Deleted 15 atoms, new total = 36375
molecule depositing_species_TSA_8 deposition_TSA_8.dat
Read molecule template depositing_species_TSA_8:
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_8 block EDGE EDGE EDGE EDGE 255 260 units box
group deposition_atoms_TSA_9 id 36496 36497 36498 36499 36500 36501 36502 36503
8 atoms in group deposition_atoms_TSA_9
group deposition_atoms_TSA_9 id 36504 36505 36506 36507 36508 36509 36510
15 atoms in group deposition_atoms_TSA_9
delete_atoms group deposition_atoms_TSA_9
WARNING: Ignoring 'compress yes' for molecular system (src/delete_atoms.cpp:140)
Deleted 15 atoms, new total = 36360
molecule depositing_species_TSA_9 deposition_TSA_9.dat
Read molecule template depositing_species_TSA_9:
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_9 block EDGE EDGE EDGE EDGE 255 260 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 29853 tally yes
fix 2 movable ave/time 1 250000 250000 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 250 1 250 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 500 0 5000 5059 region deposition_region_TSA mol depositing_species_TSA vz -0.025275614576186285 -0.030892417815338795 vx -0.3210017739891618 0.3210017739891618 vy -0.3210017739891618 0.3210017739891618 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 500 0 5000 743 region deposition_region_TSA_1 mol depositing_species_TSA_1 vz -0.025275614576186285 -0.030892417815338795 vx -0.3210017739891618 0.3210017739891618 vy -0.3210017739891618 0.3210017739891618 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 500 0 5000 81123221 region deposition_region_TSA_2 mol depositing_species_TSA_2 vz -0.025275614576186285 -0.030892417815338795 vx -0.3210017739891618 0.3210017739891618 vy -0.3210017739891618 0.3210017739891618 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 500 0 5000 742 region deposition_region_TSA_3 mol depositing_species_TSA_3 vz -0.025275614576186285 -0.030892417815338795 vx -0.3210017739891618 0.3210017739891618 vy -0.3210017739891618 0.3210017739891618 near 1.50 id next units box
fix deposition_TSA_3_2 deposition_atoms_TSA_3 nve
fix deposition_TSA_4_1 deposition_atoms_TSA_4 deposit 500 0 5000 702 region deposition_region_TSA_4 mol depositing_species_TSA_4 vz -0.025275614576186285 -0.030892417815338795 vx -0.3210017739891618 0.3210017739891618 vy -0.3210017739891618 0.3210017739891618 near 1.50 id next units box
fix deposition_TSA_4_2 deposition_atoms_TSA_4 nve
fix deposition_TSA_5_1 deposition_atoms_TSA_5 deposit 500 0 5000 60780 region deposition_region_TSA_5 mol depositing_species_TSA_5 vz -0.025275614576186285 -0.030892417815338795 vx -0.3210017739891618 0.3210017739891618 vy -0.3210017739891618 0.3210017739891618 near 1.50 id next units box
fix deposition_TSA_5_2 deposition_atoms_TSA_5 nve
fix deposition_TSA_6_1 deposition_atoms_TSA_6 deposit 500 0 5000 60870 region deposition_region_TSA_6 mol depositing_species_TSA_6 vz -0.025275614576186285 -0.030892417815338795 vx -0.3210017739891618 0.3210017739891618 vy -0.3210017739891618 0.3210017739891618 near 1.50 id next units box
fix deposition_TSA_6_2 deposition_atoms_TSA_6 nve
fix deposition_TSA_7_1 deposition_atoms_TSA_7 deposit 500 0 5000 158 region deposition_region_TSA_7 mol depositing_species_TSA_7 vz -0.025275614576186285 -0.030892417815338795 vx -0.3210017739891618 0.3210017739891618 vy -0.3210017739891618 0.3210017739891618 near 1.50 id next units box
fix deposition_TSA_7_2 deposition_atoms_TSA_7 nve
fix deposition_TSA_8_1 deposition_atoms_TSA_8 deposit 500 0 5000 6496 region deposition_region_TSA_8 mol depositing_species_TSA_8 vz -0.025275614576186285 -0.030892417815338795 vx -0.3210017739891618 0.3210017739891618 vy -0.3210017739891618 0.3210017739891618 near 1.50 id next units box
fix deposition_TSA_8_2 deposition_atoms_TSA_8 nve
fix deposition_TSA_9_1 deposition_atoms_TSA_9 deposit 500 0 5000 84 region deposition_region_TSA_9 mol depositing_species_TSA_9 vz -0.025275614576186285 -0.030892417815338795 vx -0.3210017739891618 0.3210017739891618 vy -0.3210017739891618 0.3210017739891618 near 1.50 id next units box
fix deposition_TSA_9_2 deposition_atoms_TSA_9 nve
dump trj all custom 10000 2.3.Trajectory.xyz id mol type q xs ys zs
fix trjE all ave/time 10