# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.355957195162773*${_u_distance}
variable latticeconst_converted equal 5.355957195162773*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.35595719516277
Lattice spacing in x,y,z = 5.3559572 5.3559572 5.3559572
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (53.559572 53.559572 53.559572)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (53.559572 53.559572 53.559572)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Si
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style reaxff NULL mincap 200 safezone 2
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXqAK0N5/ReaxFF_HOSiCeNaCl.txt Si
WARNING: Van der Waals parameters for element SI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251)
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296)
fix reaxqeq all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 153642.474252245    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 153642.474252245/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 153642.474252245/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 153642.474252245/(1*1*${_u_distance})
variable      V0_metal equal 153642.474252245/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 153642.474252245*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 153642.474252245 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1000
timestep ${timestep_converted}
timestep 1

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1000
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*0.986923266716013
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1000

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso 0 0 1000

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/23.0605480120695
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/23.0605480120695
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/0.986923266716013
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_282799919035_000#item-citation

- 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: 4000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reaxff, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 609.5 | 609.5 | 609.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -832608.75     -36105.332     -838644.73     -36367.077      253.15         253.15         153642.47      153642.47      1795.8712      1819.6665    
      1000  -826070.96     -35821.827     -832229.49     -36088.886      258.28971      258.28971      153668.52      153668.52     -784.82349     -795.2224     
Loop time of 341.975 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.253 ns/day, 94.993 hours/ns, 2.924 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.31     | 261.31     | 261.31     |   0.0 | 76.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06844    | 0.06844    | 0.06844    |   0.0 |  0.02
Output  | 0.00011199 | 0.00011199 | 0.00011199 |   0.0 |  0.00
Modify  | 80.56      | 80.56      | 80.56      |   0.0 | 23.56
Other   |            | 0.03388    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15171 ave       15171 max       15171 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:     1.8731e+06 ave  1.8731e+06 max  1.8731e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1873098
Ave neighs/atom = 234.13725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -826070.96     -35821.827     -832229.49     -36088.886      258.28971      258.28971      153668.52      153668.52     -784.82349     -795.2224     
      2000  -826773.32     -35852.284     -832445.21     -36098.241      237.87994      237.87994      153514.58      153514.58     -37.745274     -38.245399    
Loop time of 345.827 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.250 ns/day, 96.063 hours/ns, 2.892 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 264.43     | 264.43     | 264.43     |   0.0 | 76.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069776   | 0.069776   | 0.069776   |   0.0 |  0.02
Output  | 9.6181e-05 | 9.6181e-05 | 9.6181e-05 |   0.0 |  0.00
Modify  | 81.291     | 81.291     | 81.291     |   0.0 | 23.51
Other   |            | 0.03337    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15667 ave       15667 max       15667 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.82859e+06 ave 1.82859e+06 max 1.82859e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1828586
Ave neighs/atom = 228.57325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -826773.32     -35852.284     -832445.21     -36098.241      237.87994      237.87994      153514.58      153514.58     -37.745274     -38.245399    
      3000  -826355.49     -35834.165     -832441.84     -36098.094      255.26245      255.26245      153507.42      153507.42      141.15377      143.02406    
Loop time of 346.81 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.249 ns/day, 96.336 hours/ns, 2.883 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 265.06     | 265.06     | 265.06     |   0.0 | 76.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070246   | 0.070246   | 0.070246   |   0.0 |  0.02
Output  | 9.5399e-05 | 9.5399e-05 | 9.5399e-05 |   0.0 |  0.00
Modify  | 81.65      | 81.65      | 81.65      |   0.0 | 23.54
Other   |            | 0.03343    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15743 ave       15743 max       15743 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83187e+06 ave 1.83187e+06 max 1.83187e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831874
Ave neighs/atom = 228.98425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -826355.49     -35834.165     -832441.84     -36098.094      255.26245      255.26245      153507.42      153507.42      141.15377      143.02406    
      4000  -826610.73     -35845.233     -832536.82     -36102.213      248.54124      248.54124      153568.18      153568.18     -114.6334      -116.15229    
Loop time of 346.124 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.250 ns/day, 96.146 hours/ns, 2.889 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 264.61     | 264.61     | 264.61     |   0.0 | 76.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070115   | 0.070115   | 0.070115   |   0.0 |  0.02
Output  | 0.00042487 | 0.00042487 | 0.00042487 |   0.0 |  0.00
Modify  | 81.412     | 81.412     | 81.412     |   0.0 | 23.52
Other   |            | 0.03347    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15690 ave       15690 max       15690 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83225e+06 ave 1.83225e+06 max 1.83225e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832249
Ave neighs/atom = 229.03113
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -826610.73     -35845.233     -832536.82     -36102.213      248.54124      248.54124      153568.18      153568.18     -114.6334      -116.15229    
      5000  -826512.11     -35840.957     -832588.05     -36104.435      254.82567      254.82567      153525.95      153525.95      214.32809      217.16794    
Loop time of 346.685 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.249 ns/day, 96.301 hours/ns, 2.884 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 265.14     | 265.14     | 265.14     |   0.0 | 76.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070632   | 0.070632   | 0.070632   |   0.0 |  0.02
Output  | 7.8978e-05 | 7.8978e-05 | 7.8978e-05 |   0.0 |  0.00
Modify  | 81.444     | 81.444     | 81.444     |   0.0 | 23.49
Other   |            | 0.03356    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15781 ave       15781 max       15781 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83126e+06 ave 1.83126e+06 max 1.83126e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831263
Ave neighs/atom = 228.90787
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 255.028304351491, Press = -77.6376585303236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -826512.11     -35840.957     -832588.05     -36104.435      254.82567      254.82567      153525.95      153525.95      214.32809      217.16794    
      6000  -826463.18     -35838.835     -832386.99     -36095.716      248.44557      248.44557      153419.01      153419.01      638.78694      647.25087    
Loop time of 346.438 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.249 ns/day, 96.233 hours/ns, 2.887 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 264.78     | 264.78     | 264.78     |   0.0 | 76.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07007    | 0.07007    | 0.07007    |   0.0 |  0.02
Output  | 6.8248e-05 | 6.8248e-05 | 6.8248e-05 |   0.0 |  0.00
Modify  | 81.553     | 81.553     | 81.553     |   0.0 | 23.54
Other   |            | 0.0334     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15725 ave       15725 max       15725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83142e+06 ave 1.83142e+06 max 1.83142e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831416
Ave neighs/atom = 228.927
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.685863813822, Press = -10.5001411009651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -826463.18     -35838.835     -832386.99     -36095.716      248.44557      248.44557      153419.01      153419.01      638.78694      647.25087    
      7000  -826626.94     -35845.937     -832641.26     -36106.742      252.24124      252.24124      153529.78      153529.78      207.58314      210.33362    
Loop time of 346.249 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.250 ns/day, 96.180 hours/ns, 2.888 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 264.59     | 264.59     | 264.59     |   0.0 | 76.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068972   | 0.068972   | 0.068972   |   0.0 |  0.02
Output  | 6.5382e-05 | 6.5382e-05 | 6.5382e-05 |   0.0 |  0.00
Modify  | 81.556     | 81.556     | 81.556     |   0.0 | 23.55
Other   |            | 0.03317    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15656 ave       15656 max       15656 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83288e+06 ave 1.83288e+06 max 1.83288e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832884
Ave neighs/atom = 229.1105
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.190642277161, Press = -1.78020538559406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -826626.94     -35845.937     -832641.26     -36106.742      252.24124      252.24124      153529.78      153529.78      207.58314      210.33362    
      8000  -826417.87     -35836.87      -832409.5      -36096.692      251.28964      251.28964      153559.17      153559.17     -193.83544     -196.40376    
Loop time of 346.108 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.250 ns/day, 96.141 hours/ns, 2.889 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 264.71     | 264.71     | 264.71     |   0.0 | 76.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069676   | 0.069676   | 0.069676   |   0.0 |  0.02
Output  | 6.6324e-05 | 6.6324e-05 | 6.6324e-05 |   0.0 |  0.00
Modify  | 81.296     | 81.296     | 81.296     |   0.0 | 23.49
Other   |            | 0.03317    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15777 ave       15777 max       15777 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83161e+06 ave 1.83161e+06 max 1.83161e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831613
Ave neighs/atom = 228.95163
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.116744282234, Press = -5.29737604517686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -826417.87     -35836.87      -832409.5      -36096.692      251.28964      251.28964      153559.17      153559.17     -193.83544     -196.40376    
      9000  -826596.28     -35844.607     -832751.42     -36111.519      258.14725      258.14725      153445.72      153445.72      734.48945      744.22144    
Loop time of 346.264 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.250 ns/day, 96.184 hours/ns, 2.888 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 264.79     | 264.79     | 264.79     |   0.0 | 76.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068962   | 0.068962   | 0.068962   |   0.0 |  0.02
Output  | 6.6575e-05 | 6.6575e-05 | 6.6575e-05 |   0.0 |  0.00
Modify  | 81.368     | 81.368     | 81.368     |   0.0 | 23.50
Other   |            | 0.03324    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15690 ave       15690 max       15690 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83158e+06 ave 1.83158e+06 max 1.83158e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831575
Ave neighs/atom = 228.94688
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.075310253817, Press = -4.21545366621041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -826596.28     -35844.607     -832751.42     -36111.519      258.14725      258.14725      153445.72      153445.72      734.48945      744.22144    
     10000  -826490.66     -35840.027     -832651.95     -36107.206      258.40543      258.40543      153510.53      153510.53      332.92539      337.33665    
Loop time of 346.125 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.250 ns/day, 96.146 hours/ns, 2.889 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 264.64     | 264.64     | 264.64     |   0.0 | 76.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069935   | 0.069935   | 0.069935   |   0.0 |  0.02
Output  | 6.6545e-05 | 6.6545e-05 | 6.6545e-05 |   0.0 |  0.00
Modify  | 81.383     | 81.383     | 81.383     |   0.0 | 23.51
Other   |            | 0.03326    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15730 ave       15730 max       15730 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83317e+06 ave 1.83317e+06 max 1.83317e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833171
Ave neighs/atom = 229.14638
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
153553.458317108

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0