# 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 2.459976688027382*${_u_distance}
variable latticeconst_converted equal 2.459976688027382*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.45997668802738
Lattice spacing in x,y,z = 2.4599767 2.4599767 2.4599767
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (24.599767 24.599767 24.599767)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (24.599767 24.599767 24.599767)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

kim_interactions Mo

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

kim interactions Mo
#=== BEGIN kim interactions ==================================
pair_style kim SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000
pair_coeff * * Mo
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 14886.5127798101    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 14886.5127798101/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 14886.5127798101/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 14886.5127798101/(1*1*${_u_distance})
variable      V0_metal equal 14886.5127798101/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 14886.5127798101*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 14886.5127798101 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
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/1
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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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/MO_677328661525_000#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -25271.618     -25271.618     -25357.701     -25357.701      333.15         333.15         14886.513      14886.513      6176.542       6176.542     
      1000  -25186.285     -25186.285     -25273.053     -25273.053      335.80322      335.80322      14961.179      14961.179     -5041.0708     -5041.0708    
Loop time of 90.1461 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.958 ns/day, 25.041 hours/ns, 11.093 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.982     | 89.982     | 89.982     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025976   | 0.025976   | 0.025976   |   0.0 |  0.03
Output  | 0.00014344 | 0.00014344 | 0.00014344 |   0.0 |  0.00
Modify  | 0.12981    | 0.12981    | 0.12981    |   0.0 |  0.14
Other   |            | 0.008103   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       516000 ave      516000 max      516000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516000
Ave neighs/atom = 258
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -25186.285     -25186.285     -25273.053     -25273.053      335.80322      335.80322      14961.179      14961.179     -5041.0708     -5041.0708    
      2000  -25181.89      -25181.89      -25270.27      -25270.27       342.03949      342.03949      14954.603      14954.603     -941.48117     -941.48117    
Loop time of 75.5645 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.143 ns/day, 20.990 hours/ns, 13.234 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.408     | 75.408     | 75.408     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038257   | 0.038257   | 0.038257   |   0.0 |  0.05
Output  | 0.00028419 | 0.00028419 | 0.00028419 |   0.0 |  0.00
Modify  | 0.10671    | 0.10671    | 0.10671    |   0.0 |  0.14
Other   |            | 0.01142    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515884 ave      515884 max      515884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515884
Ave neighs/atom = 257.942
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -25181.89      -25181.89      -25270.27      -25270.27       342.03949      342.03949      14954.603      14954.603     -941.48117     -941.48117    
      3000  -25187.685     -25187.685     -25272.483     -25272.483      328.18012      328.18012      14938.999      14938.999      5881.0573      5881.0573    
Loop time of 58.461 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.478 ns/day, 16.239 hours/ns, 17.105 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.34      | 58.34      | 58.34      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02811    | 0.02811    | 0.02811    |   0.0 |  0.05
Output  | 9.8855e-05 | 9.8855e-05 | 9.8855e-05 |   0.0 |  0.00
Modify  | 0.080882   | 0.080882   | 0.080882   |   0.0 |  0.14
Other   |            | 0.01155    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515916 ave      515916 max      515916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515916
Ave neighs/atom = 257.958
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -25187.685     -25187.685     -25272.483     -25272.483      328.18012      328.18012      14938.999      14938.999      5881.0573      5881.0573    
      4000  -25181.908     -25181.908     -25268.941     -25268.941      336.82545      336.82545      14961.608      14961.608     -3986.5452     -3986.5452    
Loop time of 55.7496 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.550 ns/day, 15.486 hours/ns, 17.937 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.602     | 55.602     | 55.602     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037136   | 0.037136   | 0.037136   |   0.0 |  0.07
Output  | 0.00010442 | 0.00010442 | 0.00010442 |   0.0 |  0.00
Modify  | 0.10048    | 0.10048    | 0.10048    |   0.0 |  0.18
Other   |            | 0.00955    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515922 ave      515922 max      515922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515922
Ave neighs/atom = 257.961
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -25181.908     -25181.908     -25268.941     -25268.941      336.82545      336.82545      14961.608      14961.608     -3986.5452     -3986.5452    
      5000  -25187.123     -25187.123     -25272.091     -25272.091      328.83256      328.83256      14945.464      14945.464      2752.9127      2752.9127    
Loop time of 55.2444 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.564 ns/day, 15.346 hours/ns, 18.101 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.101     | 55.101     | 55.101     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040425   | 0.040425   | 0.040425   |   0.0 |  0.07
Output  | 3.8081e-05 | 3.8081e-05 | 3.8081e-05 |   0.0 |  0.00
Modify  | 0.092883   | 0.092883   | 0.092883   |   0.0 |  0.17
Other   |            | 0.01041    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515882 ave      515882 max      515882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515882
Ave neighs/atom = 257.941
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 = 327.042260937572, Press = -115.169119396434
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -25187.123     -25187.123     -25272.091     -25272.091      328.83256      328.83256      14945.464      14945.464      2752.9127      2752.9127    
      6000  -25185.294     -25185.294     -25271.359     -25271.359      333.07963      333.07963      14950.187      14950.187      610.51156      610.51156    
Loop time of 52.7245 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.639 ns/day, 14.646 hours/ns, 18.967 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.61      | 52.61      | 52.61      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027264   | 0.027264   | 0.027264   |   0.0 |  0.05
Output  | 6.5744e-05 | 6.5744e-05 | 6.5744e-05 |   0.0 |  0.00
Modify  | 0.076699   | 0.076699   | 0.076699   |   0.0 |  0.15
Other   |            | 0.01031    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515910 ave      515910 max      515910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515910
Ave neighs/atom = 257.955
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 = 333.884654755671, Press = -3.50330110935862
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -25185.294     -25185.294     -25271.359     -25271.359      333.07963      333.07963      14950.187      14950.187      610.51156      610.51156    
      7000  -25188.514     -25188.514     -25271.462     -25271.462      321.01805      321.01805      14953.105      14953.105     -948.4188      -948.4188     
Loop time of 49.8985 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.732 ns/day, 13.861 hours/ns, 20.041 timesteps/s
89.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.78      | 49.78      | 49.78      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028196   | 0.028196   | 0.028196   |   0.0 |  0.06
Output  | 0.00030879 | 0.00030879 | 0.00030879 |   0.0 |  0.00
Modify  | 0.07847    | 0.07847    | 0.07847    |   0.0 |  0.16
Other   |            | 0.01186    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515906 ave      515906 max      515906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515906
Ave neighs/atom = 257.953
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 = 332.687592011416, Press = -63.4119267151553
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -25188.514     -25188.514     -25271.462     -25271.462      321.01805      321.01805      14953.105      14953.105     -948.4188      -948.4188     
      8000  -25185.794     -25185.794     -25268.639     -25268.639      320.61614      320.61614      14937.876      14937.876      7759.3409      7759.3409    
Loop time of 50.6531 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.706 ns/day, 14.070 hours/ns, 19.742 timesteps/s
90.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.514     | 50.514     | 50.514     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029218   | 0.029218   | 0.029218   |   0.0 |  0.06
Output  | 7.8468e-05 | 7.8468e-05 | 7.8468e-05 |   0.0 |  0.00
Modify  | 0.097605   | 0.097605   | 0.097605   |   0.0 |  0.19
Other   |            | 0.01224    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515902 ave      515902 max      515902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515902
Ave neighs/atom = 257.951
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 = 332.63172719399, Press = 29.8307664383894
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -25185.794     -25185.794     -25268.639     -25268.639      320.61614      320.61614      14937.876      14937.876      7759.3409      7759.3409    
      9000  -25186.74      -25186.74      -25273.653     -25273.653      336.36254      336.36254      14969.043      14969.043     -8315.2686     -8315.2686    
Loop time of 50.5217 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.710 ns/day, 14.034 hours/ns, 19.793 timesteps/s
89.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.41      | 50.41      | 50.41      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027485   | 0.027485   | 0.027485   |   0.0 |  0.05
Output  | 8.0652e-05 | 8.0652e-05 | 8.0652e-05 |   0.0 |  0.00
Modify  | 0.073609   | 0.073609   | 0.073609   |   0.0 |  0.15
Other   |            | 0.01027    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515880 ave      515880 max      515880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515880
Ave neighs/atom = 257.94
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 = 332.760873111981, Press = -22.9903003496226
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -25186.74      -25186.74      -25273.653     -25273.653      336.36254      336.36254      14969.043      14969.043     -8315.2686     -8315.2686    
     10000  -25181.519     -25181.519     -25270.102     -25270.102      342.82228      342.82228      14946.233      14946.233      3562.5453      3562.5453    
Loop time of 50.4722 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.712 ns/day, 14.020 hours/ns, 19.813 timesteps/s
89.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.36      | 50.36      | 50.36      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027533   | 0.027533   | 0.027533   |   0.0 |  0.05
Output  | 6.948e-05  | 6.948e-05  | 6.948e-05  |   0.0 |  0.00
Modify  | 0.074577   | 0.074577   | 0.074577   |   0.0 |  0.15
Other   |            | 0.009987   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515868 ave      515868 max      515868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515868
Ave neighs/atom = 257.934
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 = 333.208791997133, Press = -3.42682264719387
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -25181.519     -25181.519     -25270.102     -25270.102      342.82228      342.82228      14946.233      14946.233      3562.5453      3562.5453    
     11000  -25187.088     -25187.088     -25272.356     -25272.356      329.99439      329.99439      14953.621      14953.621     -1396.0683     -1396.0683    
Loop time of 49.6666 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.740 ns/day, 13.796 hours/ns, 20.134 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.554     | 49.554     | 49.554     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028278   | 0.028278   | 0.028278   |   0.0 |  0.06
Output  | 7.4059e-05 | 7.4059e-05 | 7.4059e-05 |   0.0 |  0.00
Modify  | 0.073723   | 0.073723   | 0.073723   |   0.0 |  0.15
Other   |            | 0.01059    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7007 ave        7007 max        7007 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515880 ave      515880 max      515880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515880
Ave neighs/atom = 257.94
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 = 332.945331938191, Press = 1.78314339577674
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -25187.088     -25187.088     -25272.356     -25272.356      329.99439      329.99439      14953.621      14953.621     -1396.0683     -1396.0683    
     12000  -25183.883     -25183.883     -25270.466     -25270.466      335.08568      335.08568      14954.908      14954.908     -1469.2813     -1469.2813    
Loop time of 47.8919 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.804 ns/day, 13.303 hours/ns, 20.880 timesteps/s
93.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.777     | 47.777     | 47.777     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036621   | 0.036621   | 0.036621   |   0.0 |  0.08
Output  | 7.8367e-05 | 7.8367e-05 | 7.8367e-05 |   0.0 |  0.00
Modify  | 0.069838   | 0.069838   | 0.069838   |   0.0 |  0.15
Other   |            | 0.008062   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515922 ave      515922 max      515922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515922
Ave neighs/atom = 257.961
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 = 332.843594032725, Press = -12.2946603537746
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -25183.883     -25183.883     -25270.466     -25270.466      335.08568      335.08568      14954.908      14954.908     -1469.2813     -1469.2813    
     13000  -25186.184     -25186.184     -25270.074     -25270.074      324.66256      324.66256      14933.878      14933.878      8652.5324      8652.5324    
Loop time of 51.265 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.685 ns/day, 14.240 hours/ns, 19.506 timesteps/s
90.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.148     | 51.148     | 51.148     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029749   | 0.029749   | 0.029749   |   0.0 |  0.06
Output  | 0.00012691 | 0.00012691 | 0.00012691 |   0.0 |  0.00
Modify  | 0.074411   | 0.074411   | 0.074411   |   0.0 |  0.15
Other   |            | 0.01274    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515906 ave      515906 max      515906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515906
Ave neighs/atom = 257.953
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 = 333.038867680755, Press = 4.55652437303791
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -25186.184     -25186.184     -25270.074     -25270.074      324.66256      324.66256      14933.878      14933.878      8652.5324      8652.5324    
     14000  -25180.745     -25180.745     -25269.293     -25269.293      342.69147      342.69147      14977.525      14977.525     -11628.545     -11628.545    
Loop time of 50.3516 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.716 ns/day, 13.987 hours/ns, 19.860 timesteps/s
90.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.234     | 50.234     | 50.234     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028385   | 0.028385   | 0.028385   |   0.0 |  0.06
Output  | 6.406e-05  | 6.406e-05  | 6.406e-05  |   0.0 |  0.00
Modify  | 0.07818    | 0.07818    | 0.07818    |   0.0 |  0.16
Other   |            | 0.01147    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515928 ave      515928 max      515928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515928
Ave neighs/atom = 257.964
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 = 333.326924054551, Press = -5.37803243789954
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -25180.745     -25180.745     -25269.293     -25269.293      342.69147      342.69147      14977.525      14977.525     -11628.545     -11628.545    
     15000  -25183.204     -25183.204     -25270.913     -25270.913      339.4408       339.4408       14939.228      14939.228      6133.0424      6133.0424    
Loop time of 48.6412 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.776 ns/day, 13.511 hours/ns, 20.559 timesteps/s
94.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.527     | 48.527     | 48.527     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027447   | 0.027447   | 0.027447   |   0.0 |  0.06
Output  | 8.8606e-05 | 8.8606e-05 | 8.8606e-05 |   0.0 |  0.00
Modify  | 0.076801   | 0.076801   | 0.076801   |   0.0 |  0.16
Other   |            | 0.009969   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515884 ave      515884 max      515884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515884
Ave neighs/atom = 257.942
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 = 333.452694462247, Press = -4.37894372129535
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -25183.204     -25183.204     -25270.913     -25270.913      339.4408       339.4408       14939.228      14939.228      6133.0424      6133.0424    
     16000  -25187.126     -25187.126     -25271.594     -25271.594      326.89828      326.89828      14960.496      14960.496     -4663.9151     -4663.9151    
Loop time of 48.8392 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.769 ns/day, 13.566 hours/ns, 20.475 timesteps/s
93.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.697     | 48.697     | 48.697     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029737   | 0.029737   | 0.029737   |   0.0 |  0.06
Output  | 0.024253   | 0.024253   | 0.024253   |   0.0 |  0.05
Modify  | 0.07555    | 0.07555    | 0.07555    |   0.0 |  0.15
Other   |            | 0.01296    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515916 ave      515916 max      515916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515916
Ave neighs/atom = 257.958
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 = 333.448978539788, Press = -1.22584958239296
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -25187.126     -25187.126     -25271.594     -25271.594      326.89828      326.89828      14960.496      14960.496     -4663.9151     -4663.9151    
     17000  -25182.96      -25182.96      -25270.228     -25270.228      337.73642      337.73642      14939.247      14939.247      6240.1572      6240.1572    
Loop time of 52.6484 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.641 ns/day, 14.625 hours/ns, 18.994 timesteps/s
89.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.522     | 52.522     | 52.522     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029231   | 0.029231   | 0.029231   |   0.0 |  0.06
Output  | 8.8967e-05 | 8.8967e-05 | 8.8967e-05 |   0.0 |  0.00
Modify  | 0.084884   | 0.084884   | 0.084884   |   0.0 |  0.16
Other   |            | 0.01194    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515916 ave      515916 max      515916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515916
Ave neighs/atom = 257.958
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 = 333.162036393428, Press = -2.86389483849391
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -25182.96      -25182.96      -25270.228     -25270.228      337.73642      337.73642      14939.247      14939.247      6240.1572      6240.1572    
     18000  -25187.665     -25187.665     -25272.645     -25272.645      328.8816       328.8816       14962.726      14962.726     -5914.0991     -5914.0991    
Loop time of 51.4705 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.679 ns/day, 14.297 hours/ns, 19.429 timesteps/s
90.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.33      | 51.33      | 51.33      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050275   | 0.050275   | 0.050275   |   0.0 |  0.10
Output  | 0.00011982 | 0.00011982 | 0.00011982 |   0.0 |  0.00
Modify  | 0.074741   | 0.074741   | 0.074741   |   0.0 |  0.15
Other   |            | 0.01568    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515898 ave      515898 max      515898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515898
Ave neighs/atom = 257.949
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 = 333.034627845711, Press = -4.13887831442334
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -25187.665     -25187.665     -25272.645     -25272.645      328.8816       328.8816       14962.726      14962.726     -5914.0991     -5914.0991    
     19000  -25183.054     -25183.054     -25269.944     -25269.944      336.27054      336.27054      14926.511      14926.511      12457.538      12457.538    
Loop time of 51.9616 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.663 ns/day, 14.434 hours/ns, 19.245 timesteps/s
89.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.839     | 51.839     | 51.839     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032268   | 0.032268   | 0.032268   |   0.0 |  0.06
Output  | 6.6796e-05 | 6.6796e-05 | 6.6796e-05 |   0.0 |  0.00
Modify  | 0.074272   | 0.074272   | 0.074272   |   0.0 |  0.14
Other   |            | 0.01569    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515924 ave      515924 max      515924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515924
Ave neighs/atom = 257.962
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 = 332.920215482305, Press = -0.457844271067191
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -25183.054     -25183.054     -25269.944     -25269.944      336.27054      336.27054      14926.511      14926.511      12457.538      12457.538    
     20000  -25186.122     -25186.122     -25270.849     -25270.849      327.90292      327.90292      14966.832      14966.832     -7279.1771     -7279.1771    
Loop time of 50.0669 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.726 ns/day, 13.907 hours/ns, 19.973 timesteps/s
91.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.94      | 49.94      | 49.94      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029545   | 0.029545   | 0.029545   |   0.0 |  0.06
Output  | 5.3892e-05 | 5.3892e-05 | 5.3892e-05 |   0.0 |  0.00
Modify  | 0.084809   | 0.084809   | 0.084809   |   0.0 |  0.17
Other   |            | 0.01212    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515908 ave      515908 max      515908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515908
Ave neighs/atom = 257.954
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 = 333.022992537515, Press = 2.61070934226951
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -25186.122     -25186.122     -25270.849     -25270.849      327.90292      327.90292      14966.832      14966.832     -7279.1771     -7279.1771    
     21000  -25182.973     -25182.973     -25267.789     -25267.789      328.24482      328.24482      14946.377      14946.377      3091.1762      3091.1762    
Loop time of 50.9193 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.697 ns/day, 14.144 hours/ns, 19.639 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.78      | 50.78      | 50.78      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034524   | 0.034524   | 0.034524   |   0.0 |  0.07
Output  | 7.0623e-05 | 7.0623e-05 | 7.0623e-05 |   0.0 |  0.00
Modify  | 0.086363   | 0.086363   | 0.086363   |   0.0 |  0.17
Other   |            | 0.01827    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7007 ave        7007 max        7007 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515898 ave      515898 max      515898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515898
Ave neighs/atom = 257.949
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 = 333.007164729761, Press = -2.99343020354008
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -25182.973     -25182.973     -25267.789     -25267.789      328.24482      328.24482      14946.377      14946.377      3091.1762      3091.1762    
     22000  -25185.592     -25185.592     -25270.811     -25270.811      329.80351      329.80351      14947.749      14947.749      1925.4837      1925.4837    
Loop time of 48.1046 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.796 ns/day, 13.362 hours/ns, 20.788 timesteps/s
97.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.982     | 47.982     | 47.982     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031465   | 0.031465   | 0.031465   |   0.0 |  0.07
Output  | 7.8437e-05 | 7.8437e-05 | 7.8437e-05 |   0.0 |  0.00
Modify  | 0.076597   | 0.076597   | 0.076597   |   0.0 |  0.16
Other   |            | 0.01479    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515918 ave      515918 max      515918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515918
Ave neighs/atom = 257.959
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
14952.1131247576

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0