# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 2.653443209826946*${_u_distance}
variable latticeconst_converted equal 2.653443209826946*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.65344320982695
Lattice spacing in x,y,z = 2.65344 2.65344 2.65344
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (26.5344 26.5344 26.5344)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.0203252 secs

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

# specify which KIM Model to use
pair_style    kim SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001
pair_coeff    * * Mo
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 18682.2591166175    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 18682.2591166175/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 18682.2591166175/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 18682.2591166175/(1*1*${_u_distance})
variable      V0_metal equal 18682.2591166175/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 18682.2591166175*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 18682.2591166175 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16701.424   -16701.424   -16772.004   -16772.004       273.15       273.15    18682.259    18682.259    4035.1981    4035.1981 
    1000   -16631.262   -16631.262   -16704.225   -16704.225    282.37293    282.37293    18738.263    18738.263   -3526.3106   -3526.3106 
Loop time of 81.0795 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.066 ns/day, 22.522 hours/ns, 12.334 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.838     | 80.838     | 80.838     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032831   | 0.032831   | 0.032831   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.17632    | 0.17632    | 0.17632    |   0.0 |  0.22
Other   |            | 0.03208    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  360000 ave 360000 max 360000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360000
Ave neighs/atom = 180
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16631.262   -16631.262   -16704.225   -16704.225    282.37293    282.37293    18738.263    18738.263   -3526.3106   -3526.3106 
    2000   -16628.361   -16628.361   -16695.429   -16695.429    259.55845    259.55845    18745.563    18745.563   -4824.2403   -4824.2403 
Loop time of 75.7637 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.140 ns/day, 21.045 hours/ns, 13.199 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.538     | 75.538     | 75.538     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072314   | 0.072314   | 0.072314   |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.14134    | 0.14134    | 0.14134    |   0.0 |  0.19
Other   |            | 0.01186    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354628 ave 354628 max 354628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354628
Ave neighs/atom = 177.314
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16628.361   -16628.361   -16695.429   -16695.429    259.55845    259.55845    18745.563    18745.563   -4824.2403   -4824.2403 
    3000   -16632.922   -16632.922   -16698.677   -16698.677    254.47841    254.47841    18732.453    18732.453   -544.77334   -544.77334 
Loop time of 72.6198 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.190 ns/day, 20.172 hours/ns, 13.770 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.413     | 72.413     | 72.413     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032547   | 0.032547   | 0.032547   |   0.0 |  0.04
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.16228    | 0.16228    | 0.16228    |   0.0 |  0.22
Other   |            | 0.01206    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  353910 ave 353910 max 353910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353910
Ave neighs/atom = 176.955
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16632.922   -16632.922   -16698.677   -16698.677    254.47841    254.47841    18732.453    18732.453   -544.77334   -544.77334 
    4000   -16628.194   -16628.194   -16697.504   -16697.504    268.23599    268.23599    18736.577    18736.577   -1802.7541   -1802.7541 
Loop time of 70.6494 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.223 ns/day, 19.625 hours/ns, 14.154 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.431     | 70.431     | 70.431     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052583   | 0.052583   | 0.052583   |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.12249    | 0.12249    | 0.12249    |   0.0 |  0.17
Other   |            | 0.0433     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354306 ave 354306 max 354306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354306
Ave neighs/atom = 177.153
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16628.194   -16628.194   -16697.504   -16697.504    268.23599    268.23599    18736.577    18736.577   -1802.7541   -1802.7541 
    5000   -16631.654   -16631.654   -16702.037   -16702.037    272.39182    272.39182    18729.761    18729.761   -76.411043   -76.411043 
Loop time of 73.5504 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.175 ns/day, 20.431 hours/ns, 13.596 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.384     | 73.384     | 73.384     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052675   | 0.052675   | 0.052675   |   0.0 |  0.07
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.10207    | 0.10207    | 0.10207    |   0.0 |  0.14
Other   |            | 0.01195    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354264 ave 354264 max 354264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354264
Ave neighs/atom = 177.132
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 = 269.577418662327, Press = 45.9671187029113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16631.654   -16631.654   -16702.037   -16702.037    272.39182    272.39182    18729.761    18729.761   -76.411043   -76.411043 
    6000   -16627.854   -16627.854   -16698.912   -16698.912    274.99989    274.99989    18743.592    18743.592   -4741.8828   -4741.8828 
Loop time of 85.4494 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.011 ns/day, 23.736 hours/ns, 11.703 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.212     | 85.212     | 85.212     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07292    | 0.07292    | 0.07292    |   0.0 |  0.09
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.1422     | 0.1422     | 0.1422     |   0.0 |  0.17
Other   |            | 0.02248    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354664 ave 354664 max 354664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354664
Ave neighs/atom = 177.332
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 = 274.339567223872, Press = 16.4513712448249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16627.854   -16627.854   -16698.912   -16698.912    274.99989    274.99989    18743.592    18743.592   -4741.8828   -4741.8828 
    7000   -16628.476   -16628.476   -16701.946   -16701.946    284.33646    284.33646    18709.021    18709.021    7765.4052    7765.4052 
Loop time of 85.8085 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.007 ns/day, 23.836 hours/ns, 11.654 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.556     | 85.556     | 85.556     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053507   | 0.053507   | 0.053507   |   0.0 |  0.06
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.18703    | 0.18703    | 0.18703    |   0.0 |  0.22
Other   |            | 0.0123     |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354322 ave 354322 max 354322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354322
Ave neighs/atom = 177.161
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 = 274.123253068347, Press = -27.4343457194605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16628.476   -16628.476   -16701.946   -16701.946    284.33646    284.33646    18709.021    18709.021    7765.4052    7765.4052 
    8000   -16632.355   -16632.355   -16702.616   -16702.616    271.91507    271.91507    18738.794    18738.794   -3523.7621   -3523.7621 
Loop time of 82.1426 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.052 ns/day, 22.817 hours/ns, 12.174 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.914     | 81.914     | 81.914     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068958   | 0.068958   | 0.068958   |   0.0 |  0.08
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12708    | 0.12708    | 0.12708    |   0.0 |  0.15
Other   |            | 0.03214    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  355128 ave 355128 max 355128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355128
Ave neighs/atom = 177.564
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 = 273.515526769221, Press = 13.480598718805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16632.355   -16632.355   -16702.616   -16702.616    271.91507    271.91507    18738.794    18738.794   -3523.7621   -3523.7621 
    9000   -16628.405   -16628.405   -16700.814   -16700.814     280.2309     280.2309     18731.51     18731.51   -412.16493   -412.16493 
Loop time of 81.8601 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.055 ns/day, 22.739 hours/ns, 12.216 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.552     | 81.552     | 81.552     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09336    | 0.09336    | 0.09336    |   0.0 |  0.11
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20258    | 0.20258    | 0.20258    |   0.0 |  0.25
Other   |            | 0.01208    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354422 ave 354422 max 354422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354422
Ave neighs/atom = 177.211
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 = 273.546590059939, Press = 1.71907117918808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16628.405   -16628.405   -16700.814   -16700.814     280.2309     280.2309     18731.51     18731.51   -412.16493   -412.16493 
   10000   -16629.926   -16629.926   -16701.035   -16701.035     275.2015     275.2015    18733.988    18733.988   -1445.7688   -1445.7688 
Loop time of 78.0114 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.108 ns/day, 21.670 hours/ns, 12.819 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.719     | 77.719     | 77.719     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072991   | 0.072991   | 0.072991   |   0.0 |  0.09
Output  | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 |   0.0 |  0.00
Modify  | 0.16671    | 0.16671    | 0.16671    |   0.0 |  0.21
Other   |            | 0.05227    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354364 ave 354364 max 354364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354364
Ave neighs/atom = 177.182
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 = 273.383556367168, Press = -5.78947878657758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16629.926   -16629.926   -16701.035   -16701.035     275.2015     275.2015    18733.988    18733.988   -1445.7688   -1445.7688 
   11000   -16629.319   -16629.319   -16698.663   -16698.663    268.36727    268.36727    18722.734    18722.734    3302.5339    3302.5339 
Loop time of 75.9533 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.138 ns/day, 21.098 hours/ns, 13.166 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.703     | 75.703     | 75.703     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072639   | 0.072639   | 0.072639   |   0.0 |  0.10
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16601    | 0.16601    | 0.16601    |   0.0 |  0.22
Other   |            | 0.01207    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354402 ave 354402 max 354402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354402
Ave neighs/atom = 177.201
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 = 273.841260372033, Press = 18.3517359432271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16629.319   -16629.319   -16698.663   -16698.663    268.36727    268.36727    18722.734    18722.734    3302.5339    3302.5339 
   12000    -16629.69    -16629.69   -16697.029   -16697.029    260.60525    260.60525    18736.801    18736.801   -1953.7199   -1953.7199 
Loop time of 67.2889 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.284 ns/day, 18.691 hours/ns, 14.861 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.057     | 67.057     | 67.057     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052617   | 0.052617   | 0.052617   |   0.0 |  0.08
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16716    | 0.16716    | 0.16716    |   0.0 |  0.25
Other   |            | 0.01208    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354536 ave 354536 max 354536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354536
Ave neighs/atom = 177.268
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 = 273.714748872026, Press = -10.2861756488698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -16629.69    -16629.69   -16697.029   -16697.029    260.60525    260.60525    18736.801    18736.801   -1953.7199   -1953.7199 
   13000   -16634.427   -16634.427   -16702.167   -16702.167    262.16121    262.16121    18722.272    18722.272    2567.5207    2567.5207 
Loop time of 63.8649 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.353 ns/day, 17.740 hours/ns, 15.658 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.652     | 63.652     | 63.652     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033784   | 0.033784   | 0.033784   |   0.0 |  0.05
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14714    | 0.14714    | 0.14714    |   0.0 |  0.23
Other   |            | 0.03211    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354226 ave 354226 max 354226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354226
Ave neighs/atom = 177.113
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 = 273.460716386201, Press = 7.58633880697641
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16634.427   -16634.427   -16702.167   -16702.167    262.16121    262.16121    18722.272    18722.272    2567.5207    2567.5207 
   14000   -16629.667   -16629.667    -16698.14    -16698.14     264.9966     264.9966    18728.089    18728.089    1079.1467    1079.1467 
Loop time of 61.4949 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.405 ns/day, 17.082 hours/ns, 16.262 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.345     | 61.345     | 61.345     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032613   | 0.032613   | 0.032613   |   0.0 |  0.05
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10566    | 0.10566    | 0.10566    |   0.0 |  0.17
Other   |            | 0.01202    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354824 ave 354824 max 354824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354824
Ave neighs/atom = 177.412
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 = 273.250835344809, Press = -1.89427114862905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16629.667   -16629.667    -16698.14    -16698.14     264.9966     264.9966    18728.089    18728.089    1079.1467    1079.1467 
   15000   -16632.644   -16632.644   -16701.884   -16701.884    267.96546    267.96546     18726.33     18726.33    1164.8592    1164.8592 
Loop time of 67.8052 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.274 ns/day, 18.835 hours/ns, 14.748 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.604     | 67.604     | 67.604     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05239    | 0.05239    | 0.05239    |   0.0 |  0.08
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.13677    | 0.13677    | 0.13677    |   0.0 |  0.20
Other   |            | 0.01192    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354506 ave 354506 max 354506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354506
Ave neighs/atom = 177.253
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 = 273.047447986133, Press = 4.5690818910888
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16632.644   -16632.644   -16701.884   -16701.884    267.96546    267.96546     18726.33     18726.33    1164.8592    1164.8592 
   16000    -16628.18    -16628.18   -16700.279   -16700.279    279.02861    279.02861    18729.589    18729.589     510.3981     510.3981 
Loop time of 68.4305 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.263 ns/day, 19.008 hours/ns, 14.613 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.198     | 68.198     | 68.198     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032383   | 0.032383   | 0.032383   |   0.0 |  0.05
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14832    | 0.14832    | 0.14832    |   0.0 |  0.22
Other   |            | 0.0521     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354756 ave 354756 max 354756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354756
Ave neighs/atom = 177.378
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 = 273.042789257115, Press = -2.84447924649813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -16628.18    -16628.18   -16700.279   -16700.279    279.02861    279.02861    18729.589    18729.589     510.3981     510.3981 
   17000   -16631.068   -16631.068   -16701.335   -16701.335    271.94266    271.94266    18743.084    18743.084   -4880.6177   -4880.6177 
Loop time of 65.0045 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.329 ns/day, 18.057 hours/ns, 15.384 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.801     | 64.801     | 64.801     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063232   | 0.063232   | 0.063232   |   0.0 |  0.10
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12818    | 0.12818    | 0.12818    |   0.0 |  0.20
Other   |            | 0.01208    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354586 ave 354586 max 354586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354586
Ave neighs/atom = 177.293
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 = 273.053877451298, Press = -1.32771649065212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16631.068   -16631.068   -16701.335   -16701.335    271.94266    271.94266    18743.084    18743.084   -4880.6177   -4880.6177 
   18000   -16629.869   -16629.869   -16701.142   -16701.142    275.83498    275.83498    18713.121    18713.121    6374.0023    6374.0023 
Loop time of 66.4958 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.299 ns/day, 18.471 hours/ns, 15.039 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.304     | 66.304     | 66.304     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052311   | 0.052311   | 0.052311   |   0.0 |  0.08
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.12783    | 0.12783    | 0.12783    |   0.0 |  0.19
Other   |            | 0.01202    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354248 ave 354248 max 354248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354248
Ave neighs/atom = 177.124
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 = 273.04593346453, Press = 2.22157376957352
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16629.869   -16629.869   -16701.142   -16701.142    275.83498    275.83498    18713.121    18713.121    6374.0023    6374.0023 
   19000    -16629.63    -16629.63   -16700.873   -16700.873    275.71769    275.71769    18745.634    18745.634   -5791.3915   -5791.3915 
Loop time of 65.9534 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.310 ns/day, 18.320 hours/ns, 15.162 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.761     | 65.761     | 65.761     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052182   | 0.052182   | 0.052182   |   0.0 |  0.08
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12821    | 0.12821    | 0.12821    |   0.0 |  0.19
Other   |            | 0.01194    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354894 ave 354894 max 354894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354894
Ave neighs/atom = 177.447
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 = 273.015311868734, Press = -1.26387803434017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -16629.63    -16629.63   -16700.873   -16700.873    275.71769    275.71769    18745.634    18745.634   -5791.3915   -5791.3915 
   20000   -16630.139   -16630.139   -16699.011   -16699.011    266.54293    266.54293    18718.908    18718.908    4551.0516    4551.0516 
Loop time of 70.2792 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.229 ns/day, 19.522 hours/ns, 14.229 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.039     | 70.039     | 70.039     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052352   | 0.052352   | 0.052352   |   0.0 |  0.07
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.17575    | 0.17575    | 0.17575    |   0.0 |  0.25
Other   |            | 0.01212    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354208 ave 354208 max 354208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354208
Ave neighs/atom = 177.104
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 = 273.163923127747, Press = 1.86039882084282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16630.139   -16630.139   -16699.011   -16699.011    266.54293    266.54293    18718.908    18718.908    4551.0516    4551.0516 
   21000   -16627.077   -16627.077   -16699.813   -16699.813    281.49806    281.49806    18735.149    18735.149   -1505.0588   -1505.0588 
Loop time of 67.4009 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.282 ns/day, 18.722 hours/ns, 14.837 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.229     | 67.229     | 67.229     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032531   | 0.032531   | 0.032531   |   0.0 |  0.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12696    | 0.12696    | 0.12696    |   0.0 |  0.19
Other   |            | 0.01201    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354654 ave 354654 max 354654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354654
Ave neighs/atom = 177.327
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 = 273.258716728903, Press = -1.21815955735707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16627.077   -16627.077   -16699.813   -16699.813    281.49806    281.49806    18735.149    18735.149   -1505.0588   -1505.0588 
   22000   -16631.773   -16631.773   -16702.184   -16702.184    272.49786    272.49786    18731.266    18731.266   -775.36667   -775.36667 
Loop time of 69.0224 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.252 ns/day, 19.173 hours/ns, 14.488 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.79      | 68.79      | 68.79      |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052145   | 0.052145   | 0.052145   |   0.0 |  0.08
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16854    | 0.16854    | 0.16854    |   0.0 |  0.24
Other   |            | 0.01211    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354468 ave 354468 max 354468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354468
Ave neighs/atom = 177.234
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 = 273.356179937301, Press = 0.675984434891912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16631.773   -16631.773   -16702.184   -16702.184    272.49786    272.49786    18731.266    18731.266   -775.36667   -775.36667 
   23000   -16633.493   -16633.493   -16701.826   -16701.826    264.45926    264.45926    18726.997    18726.997    850.17414    850.17414 
Loop time of 68.1698 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.267 ns/day, 18.936 hours/ns, 14.669 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.938     | 67.938     | 67.938     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032173   | 0.032173   | 0.032173   |   0.0 |  0.05
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.18795    | 0.18795    | 0.18795    |   0.0 |  0.28
Other   |            | 0.01192    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354498 ave 354498 max 354498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354498
Ave neighs/atom = 177.249
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 = 273.358113962851, Press = -0.716761236395242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16633.493   -16633.493   -16701.826   -16701.826    264.45926    264.45926    18726.997    18726.997    850.17414    850.17414 
   24000   -16629.333   -16629.333   -16699.928   -16699.928    273.20843    273.20843    18734.182    18734.182   -1275.0181   -1275.0181 
Loop time of 68.1653 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.268 ns/day, 18.935 hours/ns, 14.670 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.812     | 67.812     | 67.812     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092459   | 0.092459   | 0.092459   |   0.0 |  0.14
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22783    | 0.22783    | 0.22783    |   0.0 |  0.33
Other   |            | 0.03257    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354664 ave 354664 max 354664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354664
Ave neighs/atom = 177.332
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 = 273.236991918138, Press = 0.660700155369153
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16629.333   -16629.333   -16699.928   -16699.928    273.20843    273.20843    18734.182    18734.182   -1275.0181   -1275.0181 
   25000   -16631.939   -16631.939   -16702.247   -16702.247    272.09894    272.09894    18723.604    18723.604    2167.9087    2167.9087 
Loop time of 72.3439 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.194 ns/day, 20.096 hours/ns, 13.823 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.153     | 72.153     | 72.153     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071775   | 0.071775   | 0.071775   |   0.0 |  0.10
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10724    | 0.10724    | 0.10724    |   0.0 |  0.15
Other   |            | 0.01184    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354392 ave 354392 max 354392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354392
Ave neighs/atom = 177.196
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 = 273.174691760878, Press = -1.88486686699318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16631.939   -16631.939   -16702.247   -16702.247    272.09894    272.09894    18723.604    18723.604    2167.9087    2167.9087 
   26000   -16629.393   -16629.393   -16701.396   -16701.396    278.66068    278.66068    18745.544    18745.544   -5788.9017   -5788.9017 
Loop time of 64.965 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.330 ns/day, 18.046 hours/ns, 15.393 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.733     | 64.733     | 64.733     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05206    | 0.05206    | 0.05206    |   0.0 |  0.08
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16837    | 0.16837    | 0.16837    |   0.0 |  0.26
Other   |            | 0.01198    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354684 ave 354684 max 354684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354684
Ave neighs/atom = 177.342
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 = 273.200417505905, Press = 1.82331304172246
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16629.393   -16629.393   -16701.396   -16701.396    278.66068    278.66068    18745.544    18745.544   -5788.9017   -5788.9017 
   27000     -16629.1     -16629.1   -16700.304   -16700.304    275.56806    275.56806    18715.929    18715.929     5540.729     5540.729 
Loop time of 66.2403 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.304 ns/day, 18.400 hours/ns, 15.097 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.009     | 66.009     | 66.009     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070468   | 0.070468   | 0.070468   |   0.0 |  0.11
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.14837    | 0.14837    | 0.14837    |   0.0 |  0.22
Other   |            | 0.01218    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354200 ave 354200 max 354200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354200
Ave neighs/atom = 177.1
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 = 273.237106854007, Press = -2.36913074744324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000     -16629.1     -16629.1   -16700.304   -16700.304    275.56806    275.56806    18715.929    18715.929     5540.729     5540.729 
   28000   -16631.707   -16631.707   -16703.041   -16703.041    276.06782    276.06782    18744.284    18744.284   -5655.1458   -5655.1458 
Loop time of 62.5054 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.382 ns/day, 17.363 hours/ns, 15.999 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.313     | 62.313     | 62.313     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072356   | 0.072356   | 0.072356   |   0.0 |  0.12
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.087759   | 0.087759   | 0.087759   |   0.0 |  0.14
Other   |            | 0.03199    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354694 ave 354694 max 354694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354694
Ave neighs/atom = 177.347
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 = 273.329259944063, Press = 1.05863273739879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16631.707   -16631.707   -16703.041   -16703.041    276.06782    276.06782    18744.284    18744.284   -5655.1458   -5655.1458 
   29000   -16629.679   -16629.679   -16700.842   -16700.842    275.40742    275.40742     18723.96     18723.96    2451.9453    2451.9453 
Loop time of 69.6367 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.241 ns/day, 19.344 hours/ns, 14.360 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.319     | 69.319     | 69.319     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11245    | 0.11245    | 0.11245    |   0.0 |  0.16
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.15261    | 0.15261    | 0.15261    |   0.0 |  0.22
Other   |            | 0.05231    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  354348 ave 354348 max 354348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354348
Ave neighs/atom = 177.174
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
18730.1863382204

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0