# 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 3.149100035429001*${_u_distance}
variable latticeconst_converted equal 3.149100035429001*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.149100035429
Lattice spacing in x,y,z = 3.1491 3.1491 3.1491
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.491 31.491 31.491)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000286102 secs

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

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_682749584055_000-files/b'U_Mo.adp.txt' 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 31229.0929578012    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31229.0929578012/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31229.0929578012/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31229.0929578012/(1*1*${_u_distance})
variable      V0_metal equal 31229.0929578012/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31229.0929578012*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31229.0929578012 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*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 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.197
  ghost atom cutoff = 8.197
  binsize = 4.0985, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13695.249   -13695.249    -13760.66    -13760.66       253.15       253.15    31229.093    31229.093    2237.2435    2237.2435 
    1000   -13629.457   -13629.457   -13697.242   -13697.242    262.33494    262.33494    31464.899    31464.899    -4319.723    -4319.723 
Loop time of 17.9952 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.801 ns/day, 4.999 hours/ns, 55.571 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.728     | 17.728     | 17.728     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051922   | 0.051922   | 0.051922   |   0.0 |  0.29
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.20344    | 0.20344    | 0.20344    |   0.0 |  1.13
Other   |            | 0.01215    |            |       |  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:    168000 ave 168000 max 168000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168000
Ave neighs/atom = 84
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) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13629.457   -13629.457   -13697.242   -13697.242    262.33494    262.33494    31464.899    31464.899    -4319.723    -4319.723 
    2000   -13628.486   -13628.486   -13694.645   -13694.645    256.04393    256.04393    31465.659    31465.659   -3889.5121   -3889.5121 
Loop time of 18.3037 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.720 ns/day, 5.084 hours/ns, 54.634 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.996     | 17.996     | 17.996     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071633   | 0.071633   | 0.071633   |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.18386    | 0.18386    | 0.18386    |   0.0 |  1.00
Other   |            | 0.05234    |            |       |  0.29

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:    150906 ave 150906 max 150906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150906
Ave neighs/atom = 75.453
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) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13628.486   -13628.486   -13694.645   -13694.645    256.04393    256.04393    31465.659    31465.659   -3889.5121   -3889.5121 
    3000   -13631.138   -13631.138   -13698.154   -13698.154    259.35947    259.35947    31388.103    31388.103    2553.9778    2553.9778 
Loop time of 17.93 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.819 ns/day, 4.981 hours/ns, 55.773 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.602     | 17.602     | 17.602     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13181    | 0.13181    | 0.13181    |   0.0 |  0.74
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.16385    | 0.16385    | 0.16385    |   0.0 |  0.91
Other   |            | 0.03195    |            |       |  0.18

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:    150921 ave 150921 max 150921 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150921
Ave neighs/atom = 75.4605
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) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13631.138   -13631.138   -13698.154   -13698.154    259.35947    259.35947    31388.103    31388.103    2553.9778    2553.9778 
    4000   -13627.863   -13627.863   -13693.433   -13693.433    253.76383    253.76383    31452.141    31452.141   -2154.3316   -2154.3316 
Loop time of 18.1342 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.764 ns/day, 5.037 hours/ns, 55.145 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.817     | 17.817     | 17.817     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071143   | 0.071143   | 0.071143   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.17366    | 0.17366    | 0.17366    |   0.0 |  0.96
Other   |            | 0.07222    |            |       |  0.40

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:    152212 ave 152212 max 152212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152212
Ave neighs/atom = 76.106
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) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13627.863   -13627.863   -13693.433   -13693.433    253.76383    253.76383    31452.141    31452.141   -2154.3316   -2154.3316 
    5000   -13630.996   -13630.996   -13698.543   -13698.543    261.41527    261.41527    31386.514    31386.514    2871.9059    2871.9059 
Loop time of 16.931 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.103 ns/day, 4.703 hours/ns, 59.063 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.632     | 16.632     | 16.632     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09199    | 0.09199    | 0.09199    |   0.0 |  0.54
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19452    | 0.19452    | 0.19452    |   0.0 |  1.15
Other   |            | 0.01199    |            |       |  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:    151097 ave 151097 max 151097 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151097
Ave neighs/atom = 75.5485
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 = 250.513881636866, Press = -197.610043114515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13630.996   -13630.996   -13698.543   -13698.543    261.41527    261.41527    31386.514    31386.514    2871.9059    2871.9059 
    6000   -13629.597   -13629.597   -13691.904   -13691.904    241.13494    241.13494    31421.798    31421.798    1016.1222    1016.1222 
Loop time of 17.1886 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.027 ns/day, 4.775 hours/ns, 58.178 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.919     | 16.919     | 16.919     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071345   | 0.071345   | 0.071345   |   0.0 |  0.42
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.18622    | 0.18622    | 0.18622    |   0.0 |  1.08
Other   |            | 0.01197    |            |       |  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:    152216 ave 152216 max 152216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152216
Ave neighs/atom = 76.108
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.863669885205, Press = -8.9724887132134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13629.597   -13629.597   -13691.904   -13691.904    241.13494    241.13494    31421.798    31421.798    1016.1222    1016.1222 
    7000   -13630.224   -13630.224   -13690.978   -13690.978    235.12366    235.12366    31426.742    31426.742    633.82929    633.82929 
Loop time of 17.365 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.976 ns/day, 4.824 hours/ns, 57.587 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.113     | 17.113     | 17.113     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051576   | 0.051576   | 0.051576   |   0.0 |  0.30
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.18779    | 0.18779    | 0.18779    |   0.0 |  1.08
Other   |            | 0.01213    |            |       |  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:    151616 ave 151616 max 151616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151616
Ave neighs/atom = 75.808
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.492787571031, Press = 48.7150339014222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13630.224   -13630.224   -13690.978   -13690.978    235.12366    235.12366    31426.742    31426.742    633.82929    633.82929 
    8000   -13629.564   -13629.564   -13696.412   -13696.412    258.70813    258.70813    31372.343    31372.343    4481.1095    4481.1095 
Loop time of 16.3988 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.269 ns/day, 4.555 hours/ns, 60.980 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.184     | 16.184     | 16.184     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054819   | 0.054819   | 0.054819   |   0.0 |  0.33
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14764    | 0.14764    | 0.14764    |   0.0 |  0.90
Other   |            | 0.01191    |            |       |  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:    151510 ave 151510 max 151510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151510
Ave neighs/atom = 75.755
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.099403590636, Press = 18.1541434296895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13629.564   -13629.564   -13696.412   -13696.412    258.70813    258.70813    31372.343    31372.343    4481.1095    4481.1095 
    9000   -13629.245   -13629.245   -13694.043   -13694.043    250.77605    250.77605    31421.648    31421.648    672.64024    672.64024 
Loop time of 16.4105 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.265 ns/day, 4.558 hours/ns, 60.937 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    | 16.25      | 16.25      | 16.25      |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061217   | 0.061217   | 0.061217   |   0.0 |  0.37
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.087758   | 0.087758   | 0.087758   |   0.0 |  0.53
Other   |            | 0.01187    |            |       |  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:    152376 ave 152376 max 152376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152376
Ave neighs/atom = 76.188
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.008809345146, Press = 2.27768820747652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13629.245   -13629.245   -13694.043   -13694.043    250.77605    250.77605    31421.648    31421.648    672.64024    672.64024 
   10000   -13631.251   -13631.251   -13694.701   -13694.701    245.56051    245.56051    31442.176    31442.176   -1616.5019   -1616.5019 
Loop time of 16.5068 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.234 ns/day, 4.585 hours/ns, 60.581 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    | 16.216     | 16.216     | 16.216     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051667   | 0.051667   | 0.051667   |   0.0 |  0.31
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20709    | 0.20709    | 0.20709    |   0.0 |  1.25
Other   |            | 0.03209    |            |       |  0.19

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:    151666 ave 151666 max 151666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151666
Ave neighs/atom = 75.833
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.961543973722, Press = 4.12717466391072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13631.251   -13631.251   -13694.701   -13694.701    245.56051    245.56051    31442.176    31442.176   -1616.5019   -1616.5019 
   11000   -13629.035   -13629.035   -13695.408   -13695.408    256.87146    256.87146    31439.456    31439.456   -1306.3289   -1306.3289 
Loop time of 16.5385 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.224 ns/day, 4.594 hours/ns, 60.465 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.188     | 16.188     | 16.188     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091555   | 0.091555   | 0.091555   |   0.0 |  0.55
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.24706    | 0.24706    | 0.24706    |   0.0 |  1.49
Other   |            | 0.01217    |            |       |  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:    151289 ave 151289 max 151289 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151289
Ave neighs/atom = 75.6445
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.941788612046, Press = -2.8282384342639
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13629.035   -13629.035   -13695.408   -13695.408    256.87146    256.87146    31439.456    31439.456   -1306.3289   -1306.3289 
   12000    -13630.81    -13630.81   -13697.579   -13697.579    258.40293    258.40293    31421.942    31421.942   -221.64393   -221.64393 
Loop time of 16.4881 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.240 ns/day, 4.580 hours/ns, 60.650 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    | 16.226     | 16.226     | 16.226     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081652   | 0.081652   | 0.081652   |   0.0 |  0.50
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16792    | 0.16792    | 0.16792    |   0.0 |  1.02
Other   |            | 0.01217    |            |       |  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:    151384 ave 151384 max 151384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151384
Ave neighs/atom = 75.692
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.673191856705, Press = -0.62789095747825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13630.81    -13630.81   -13697.579   -13697.579    258.40293    258.40293    31421.942    31421.942   -221.64393   -221.64393 
   13000   -13630.875   -13630.875   -13695.597   -13695.597    250.48112    250.48112    31441.967    31441.967   -1815.1102   -1815.1102 
Loop time of 16.4793 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.243 ns/day, 4.578 hours/ns, 60.682 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    | 16.189     | 16.189     | 16.189     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031243   | 0.031243   | 0.031243   |   0.0 |  0.19
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.20676    | 0.20676    | 0.20676    |   0.0 |  1.25
Other   |            | 0.05197    |            |       |  0.32

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:    151598 ave 151598 max 151598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151598
Ave neighs/atom = 75.799
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.706582646801, Press = 3.20055197807521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13630.875   -13630.875   -13695.597   -13695.597    250.48112    250.48112    31441.967    31441.967   -1815.1102   -1815.1102 
   14000   -13627.028   -13627.028   -13691.396   -13691.396    249.11018    249.11018     31431.06     31431.06    185.42114    185.42114 
Loop time of 16.3655 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.279 ns/day, 4.546 hours/ns, 61.104 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.095     | 16.095     | 16.095     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091388   | 0.091388   | 0.091388   |   0.0 |  0.56
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16682    | 0.16682    | 0.16682    |   0.0 |  1.02
Other   |            | 0.01191    |            |       |  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:    151309 ave 151309 max 151309 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151309
Ave neighs/atom = 75.6545
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.829641775783, Press = -0.928424652398644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13627.028   -13627.028   -13691.396   -13691.396    249.11018    249.11018     31431.06     31431.06    185.42114    185.42114 
   15000   -13630.949   -13630.949   -13694.562   -13694.562    246.18936    246.18936    31428.566    31428.566   -437.86889   -437.86889 
Loop time of 16.6274 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.196 ns/day, 4.619 hours/ns, 60.142 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.417     | 16.417     | 16.417     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031273   | 0.031273   | 0.031273   |   0.0 |  0.19
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.16712    | 0.16712    | 0.16712    |   0.0 |  1.01
Other   |            | 0.0121     |            |       |  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:    151520 ave 151520 max 151520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151520
Ave neighs/atom = 75.76
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.890836349903, Press = -2.01847461035252
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13630.949   -13630.949   -13694.562   -13694.562    246.18936    246.18936    31428.566    31428.566   -437.86889   -437.86889 
   16000    -13628.36    -13628.36    -13696.14    -13696.14     262.3145     262.3145     31417.34     31417.34    497.60118    497.60118 
Loop time of 16.4786 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.243 ns/day, 4.577 hours/ns, 60.685 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.239     | 16.239     | 16.239     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071172   | 0.071172   | 0.071172   |   0.0 |  0.43
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.15687    | 0.15687    | 0.15687    |   0.0 |  0.95
Other   |            | 0.01193    |            |       |  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:    151614 ave 151614 max 151614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151614
Ave neighs/atom = 75.807
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.836273463607, Press = -1.55191900304861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13628.36    -13628.36    -13696.14    -13696.14     262.3145     262.3145     31417.34     31417.34    497.60118    497.60118 
   17000   -13630.043   -13630.043   -13693.299   -13693.299    244.80755    244.80755    31399.648    31399.648    2449.4242    2449.4242 
Loop time of 16.4066 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.266 ns/day, 4.557 hours/ns, 60.951 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    | 16.116     | 16.116     | 16.116     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11123    | 0.11123    | 0.11123    |   0.0 |  0.68
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16689    | 0.16689    | 0.16689    |   0.0 |  1.02
Other   |            | 0.01202    |            |       |  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:    151745 ave 151745 max 151745 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151745
Ave neighs/atom = 75.8725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.975882987075, Press = 0.227336208678583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13630.043   -13630.043   -13693.299   -13693.299    244.80755    244.80755    31399.648    31399.648    2449.4242    2449.4242 
   18000   -13629.102   -13629.102   -13691.305   -13691.305    240.73191    240.73191    31423.964    31423.964     792.7467     792.7467 
Loop time of 16.3412 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.287 ns/day, 4.539 hours/ns, 61.195 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    | 16.009     | 16.009     | 16.009     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031804   | 0.031804   | 0.031804   |   0.0 |  0.19
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.24828    | 0.24828    | 0.24828    |   0.0 |  1.52
Other   |            | 0.0521     |            |       |  0.32

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:    152081 ave 152081 max 152081 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152081
Ave neighs/atom = 76.0405
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.978278440554, Press = 2.56710775712003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13629.102   -13629.102   -13691.305   -13691.305    240.73191    240.73191    31423.964    31423.964     792.7467     792.7467 
   19000   -13629.608   -13629.608   -13695.601   -13695.601    255.39972    255.39972    31417.992    31417.992    425.56545    425.56545 
Loop time of 16.2916 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.303 ns/day, 4.525 hours/ns, 61.381 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.962     | 15.962     | 15.962     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09152    | 0.09152    | 0.09152    |   0.0 |  0.56
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.22651    | 0.22651    | 0.22651    |   0.0 |  1.39
Other   |            | 0.01179    |            |       |  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:    151548 ave 151548 max 151548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151548
Ave neighs/atom = 75.774
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.194358294078, Press = 3.52854277199164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13629.608   -13629.608   -13695.601   -13695.601    255.39972    255.39972    31417.992    31417.992    425.56545    425.56545 
   20000   -13628.567   -13628.567   -13692.136   -13692.136    246.01783    246.01783    31419.372    31419.372    1140.7071    1140.7071 
Loop time of 16.6405 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.192 ns/day, 4.622 hours/ns, 60.094 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.41      | 16.41      | 16.41      |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051188   | 0.051188   | 0.051188   |   0.0 |  0.31
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14701    | 0.14701    | 0.14701    |   0.0 |  0.88
Other   |            | 0.03228    |            |       |  0.19

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:    151592 ave 151592 max 151592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151592
Ave neighs/atom = 75.796
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.19990830003, Press = 1.4551193950278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13628.567   -13628.567   -13692.136   -13692.136    246.01783    246.01783    31419.372    31419.372    1140.7071    1140.7071 
   21000   -13631.514   -13631.514   -13697.364   -13697.364    254.84453    254.84453    31436.981    31436.981   -1883.0689   -1883.0689 
Loop time of 15.6195 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.532 ns/day, 4.339 hours/ns, 64.023 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.409     | 15.409     | 15.409     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031278   | 0.031278   | 0.031278   |   0.0 |  0.20
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16711    | 0.16711    | 0.16711    |   0.0 |  1.07
Other   |            | 0.01194    |            |       |  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:    151677 ave 151677 max 151677 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151677
Ave neighs/atom = 75.8385
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.1661477862, Press = -1.71077772951996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13631.514   -13631.514   -13697.364   -13697.364    254.84453    254.84453    31436.981    31436.981   -1883.0689   -1883.0689 
   22000   -13629.308   -13629.308   -13695.135   -13695.135    254.76007    254.76007    31429.479    31429.479   -657.01231   -657.01231 
Loop time of 15.9065 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.432 ns/day, 4.418 hours/ns, 62.867 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.676     | 15.676     | 15.676     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071226   | 0.071226   | 0.071226   |   0.0 |  0.45
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.14698    | 0.14698    | 0.14698    |   0.0 |  0.92
Other   |            | 0.01201    |            |       |  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:    151369 ave 151369 max 151369 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151369
Ave neighs/atom = 75.6845
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.007450441903, Press = -1.13242525208501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13629.308   -13629.308   -13695.135   -13695.135    254.76007    254.76007    31429.479    31429.479   -657.01231   -657.01231 
   23000   -13631.118   -13631.118   -13695.678   -13695.678    249.85096    249.85096    31420.577    31420.577    324.13178    324.13178 
Loop time of 15.8264 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.459 ns/day, 4.396 hours/ns, 63.186 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.501     | 15.501     | 15.501     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051094   | 0.051094   | 0.051094   |   0.0 |  0.32
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.22185    | 0.22185    | 0.22185    |   0.0 |  1.40
Other   |            | 0.05208    |            |       |  0.33

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:    151631 ave 151631 max 151631 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151631
Ave neighs/atom = 75.8155
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.980651142235, Press = 0.339865529970361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13631.118   -13631.118   -13695.678   -13695.678    249.85096    249.85096    31420.577    31420.577    324.13178    324.13178 
   24000   -13629.848   -13629.848   -13695.436   -13695.436    253.83147    253.83147    31421.223    31421.223    251.88996    251.88996 
Loop time of 16.5827 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.210 ns/day, 4.606 hours/ns, 60.304 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    | 16.305     | 16.305     | 16.305     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031598   | 0.031598   | 0.031598   |   0.0 |  0.19
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21417    | 0.21417    | 0.21417    |   0.0 |  1.29
Other   |            | 0.03207    |            |       |  0.19

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:    151631 ave 151631 max 151631 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151631
Ave neighs/atom = 75.8155
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.897286078164, Press = 2.11862887566226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13629.848   -13629.848   -13695.436   -13695.436    253.83147    253.83147    31421.223    31421.223    251.88996    251.88996 
   25000   -13627.352   -13627.352   -13692.525   -13692.525     252.2251     252.2251    31450.647    31450.647   -1899.5372   -1899.5372 
Loop time of 14.2057 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.082 ns/day, 3.946 hours/ns, 70.394 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.955     | 13.955     | 13.955     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051871   | 0.051871   | 0.051871   |   0.0 |  0.37
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18711    | 0.18711    | 0.18711    |   0.0 |  1.32
Other   |            | 0.01218    |            |       |  0.09

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:    151593 ave 151593 max 151593 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151593
Ave neighs/atom = 75.7965
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.030598559816, Press = 2.43132930609729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13627.352   -13627.352   -13692.525   -13692.525     252.2251     252.2251    31450.647    31450.647   -1899.5372   -1899.5372 
   26000   -13629.948   -13629.948   -13694.905   -13694.905    251.39243    251.39243    31473.793    31473.793   -4411.2334   -4411.2334 
Loop time of 14.8558 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.816 ns/day, 4.127 hours/ns, 67.314 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.611     | 14.611     | 14.611     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067415   | 0.067415   | 0.067415   |   0.0 |  0.45
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12552    | 0.12552    | 0.12552    |   0.0 |  0.84
Other   |            | 0.05184    |            |       |  0.35

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:    151272 ave 151272 max 151272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151272
Ave neighs/atom = 75.636
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.074883421912, Press = 1.21103883156985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13629.948   -13629.948   -13694.905   -13694.905    251.39243    251.39243    31473.793    31473.793   -4411.2334   -4411.2334 
   27000   -13624.527   -13624.527   -13691.774   -13691.774     260.2519     260.2519    31451.958    31451.958   -1917.4039   -1917.4039 
Loop time of 14.96 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.775 ns/day, 4.156 hours/ns, 66.845 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.729     | 14.729     | 14.729     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051258   | 0.051258   | 0.051258   |   0.0 |  0.34
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.16623    | 0.16623    | 0.16623    |   0.0 |  1.11
Other   |            | 0.01398    |            |       |  0.09

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:    150816 ave 150816 max 150816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150816
Ave neighs/atom = 75.408
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.176012930432, Press = 1.89375212358262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13624.527   -13624.527   -13691.774   -13691.774     260.2519     260.2519    31451.958    31451.958   -1917.4039   -1917.4039 
   28000   -13630.829   -13630.829   -13695.874   -13695.874    251.73156    251.73156    31447.464    31447.464   -2328.5106   -2328.5106 
Loop time of 13.289 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.502 ns/day, 3.691 hours/ns, 75.250 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.079     | 13.079     | 13.079     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031196   | 0.031196   | 0.031196   |   0.0 |  0.23
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16675    | 0.16675    | 0.16675    |   0.0 |  1.25
Other   |            | 0.01198    |            |       |  0.09

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:    151160 ave 151160 max 151160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151160
Ave neighs/atom = 75.58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.219776647046, Press = 1.95239149602895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13630.829   -13630.829   -13695.874   -13695.874    251.73156    251.73156    31447.464    31447.464   -2328.5106   -2328.5106 
   29000   -13632.143   -13632.143   -13697.849   -13697.849    254.28975    254.28975    31435.714    31435.714   -1666.9437   -1666.9437 
Loop time of 14.3113 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.037 ns/day, 3.975 hours/ns, 69.875 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.082     | 14.082     | 14.082     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091226   | 0.091226   | 0.091226   |   0.0 |  0.64
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.12627    | 0.12627    | 0.12627    |   0.0 |  0.88
Other   |            | 0.012      |            |       |  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:    151203 ave 151203 max 151203 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151203
Ave neighs/atom = 75.6015
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.237534583259, Press = 2.10326094659474
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13632.143   -13632.143   -13697.849   -13697.849    254.28975    254.28975    31435.714    31435.714   -1666.9437   -1666.9437 
   30000   -13628.215   -13628.215   -13694.618   -13694.618    256.98355    256.98355    31417.143    31417.143    780.59258    780.59258 
Loop time of 15.7015 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.503 ns/day, 4.362 hours/ns, 63.688 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.371     | 15.371     | 15.371     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071339   | 0.071339   | 0.071339   |   0.0 |  0.45
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.24673    | 0.24673    | 0.24673    |   0.0 |  1.57
Other   |            | 0.01207    |            |       |  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:    151381 ave 151381 max 151381 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151381
Ave neighs/atom = 75.6905
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.176619512414, Press = 1.28386038355173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13628.215   -13628.215   -13694.618   -13694.618    256.98355    256.98355    31417.143    31417.143    780.59258    780.59258 
   31000   -13630.155   -13630.155   -13696.526   -13696.526    256.86136    256.86136    31429.197    31429.197   -689.32747   -689.32747 
Loop time of 13.2308 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.530 ns/day, 3.675 hours/ns, 75.581 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    | 13.061     | 13.061     | 13.061     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051016   | 0.051016   | 0.051016   |   0.0 |  0.39
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.10638    | 0.10638    | 0.10638    |   0.0 |  0.80
Other   |            | 0.01187    |            |       |  0.09

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:    151738 ave 151738 max 151738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151738
Ave neighs/atom = 75.869
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.111205728396, Press = 0.231017291616446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13630.155   -13630.155   -13696.526   -13696.526    256.86136    256.86136    31429.197    31429.197   -689.32747   -689.32747 
   32000   -13627.152   -13627.152   -13694.145   -13694.145    259.26974    259.26974    31404.419    31404.419    1995.9779    1995.9779 
Loop time of 12.6807 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.814 ns/day, 3.522 hours/ns, 78.860 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.451     | 12.451     | 12.451     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051031   | 0.051031   | 0.051031   |   0.0 |  0.40
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14633    | 0.14633    | 0.14633    |   0.0 |  1.15
Other   |            | 0.032      |            |       |  0.25

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:    151556 ave 151556 max 151556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151556
Ave neighs/atom = 75.778
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.096977558935, Press = 0.721392528025756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13627.152   -13627.152   -13694.145   -13694.145    259.26974    259.26974    31404.419    31404.419    1995.9779    1995.9779 
   33000   -13630.638   -13630.638   -13696.346   -13696.346     254.2964     254.2964    31402.308    31402.308    1607.0815    1607.0815 
Loop time of 12.7349 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.784 ns/day, 3.537 hours/ns, 78.524 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.546     | 12.546     | 12.546     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071191   | 0.071191   | 0.071191   |   0.0 |  0.56
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.10605    | 0.10605    | 0.10605    |   0.0 |  0.83
Other   |            | 0.01191    |            |       |  0.09

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:    151907 ave 151907 max 151907 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151907
Ave neighs/atom = 75.9535
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.171490403205, Press = -0.282849156162424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13630.638   -13630.638   -13696.346   -13696.346     254.2964     254.2964    31402.308    31402.308    1607.0815    1607.0815 
   34000   -13627.432   -13627.432   -13695.814   -13695.814    264.64736    264.64736    31423.201    31423.201   -48.352667   -48.352667 
Loop time of 14.0542 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.148 ns/day, 3.904 hours/ns, 71.153 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.865     | 13.865     | 13.865     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031038   | 0.031038   | 0.031038   |   0.0 |  0.22
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14652    | 0.14652    | 0.14652    |   0.0 |  1.04
Other   |            | 0.01204    |            |       |  0.09

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:    151935 ave 151935 max 151935 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151935
Ave neighs/atom = 75.9675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.181651899081, Press = 0.270637186403752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13627.432   -13627.432   -13695.814   -13695.814    264.64736    264.64736    31423.201    31423.201   -48.352667   -48.352667 
   35000   -13630.554   -13630.554   -13696.484   -13696.484    255.15678    255.15678    31426.962    31426.962   -602.43726   -602.43726 
Loop time of 14.1089 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.124 ns/day, 3.919 hours/ns, 70.877 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    | 13.919     | 13.919     | 13.919     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030926   | 0.030926   | 0.030926   |   0.0 |  0.22
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.14676    | 0.14676    | 0.14676    |   0.0 |  1.04
Other   |            | 0.01191    |            |       |  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:    151536 ave 151536 max 151536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151536
Ave neighs/atom = 75.768
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
31424.6037068602

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0