# 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 3.165199972689152*${_u_distance}
variable latticeconst_converted equal 3.165199972689152*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16519997268915
Lattice spacing in x,y,z = 3.1652 3.1652 3.1652
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.652 31.652 31.652)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00027895 secs

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

# specify which KIM Model to use
pair_style    kim EAM_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * W
mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31710.5270189675    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5270189675/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5270189675/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5270189675/(1*1*${_u_distance})
variable      V0_metal equal 31710.5270189675/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31710.5270189675*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31710.5270189675 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 6.2689
  ghost atom cutoff = 6.2689
  binsize = 3.13445, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.2689
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17719.085   -17719.085       -17800       -17800       313.15       313.15    31710.527    31710.527    2725.4804    2725.4804 
    1000   -17644.041   -17644.041   -17720.783   -17720.783     296.9995     296.9995    31682.939    31682.939    1847.1424    1847.1424 
Loop time of 7.015 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.316 ns/day, 1.949 hours/ns, 142.552 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7498     | 6.7498     | 6.7498     |   0.0 | 96.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039555   | 0.039555   | 0.039555   |   0.0 |  0.56
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.21503    | 0.21503    | 0.21503    |   0.0 |  3.07
Other   |            | 0.01059    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17644.041   -17644.041   -17720.783   -17720.783     296.9995     296.9995    31682.939    31682.939    1847.1424    1847.1424 
    2000   -17638.338   -17638.338   -17722.185   -17722.185    324.49543    324.49543    31728.468    31728.468   -3428.3015   -3428.3015 
Loop time of 8.15179 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.599 ns/day, 2.264 hours/ns, 122.672 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9637     | 7.9637     | 7.9637     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020121   | 0.020121   | 0.020121   |   0.0 |  0.25
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.15716    | 0.15716    | 0.15716    |   0.0 |  1.93
Other   |            | 0.01073    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3000 ave 3000 max 3000 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:  117734 ave 117734 max 117734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117734
Ave neighs/atom = 58.867
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17638.338   -17638.338   -17722.185   -17722.185    324.49543    324.49543    31728.468    31728.468   -3428.3015   -3428.3015 
    3000   -17644.249   -17644.249   -17721.972   -17721.972    300.79583    300.79583    31705.241    31705.241    -176.0492    -176.0492 
Loop time of 8.00816 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.789 ns/day, 2.224 hours/ns, 124.873 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6728     | 7.6728     | 7.6728     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040118   | 0.040118   | 0.040118   |   0.0 |  0.50
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.2243     | 0.2243     | 0.2243     |   0.0 |  2.80
Other   |            | 0.07088    |            |       |  0.89

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3003 ave 3003 max 3003 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:  117414 ave 117414 max 117414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117414
Ave neighs/atom = 58.707
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17644.249   -17644.249   -17721.972   -17721.972    300.79583    300.79583    31705.241    31705.241    -176.0492    -176.0492 
    4000   -17639.573   -17639.573   -17721.144   -17721.144    315.68662    315.68662    31672.449    31672.449    3691.6097    3691.6097 
Loop time of 8.2719 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.445 ns/day, 2.298 hours/ns, 120.891 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8945     | 7.8945     | 7.8945     |   0.0 | 95.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1007     | 0.1007     | 0.1007     |   0.0 |  1.22
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.24578    | 0.24578    | 0.24578    |   0.0 |  2.97
Other   |            | 0.03089    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2998 ave 2998 max 2998 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:  117598 ave 117598 max 117598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117598
Ave neighs/atom = 58.799
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17639.573   -17639.573   -17721.144   -17721.144    315.68662    315.68662    31672.449    31672.449    3691.6097    3691.6097 
    5000   -17643.547   -17643.547   -17723.875   -17723.875    310.87715    310.87715    31691.547    31691.547    2468.4912    2468.4912 
Loop time of 8.39801 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.288 ns/day, 2.333 hours/ns, 119.076 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1211     | 8.1211     | 8.1211     |   0.0 | 96.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060186   | 0.060186   | 0.060186   |   0.0 |  0.72
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.20574    | 0.20574    | 0.20574    |   0.0 |  2.45
Other   |            | 0.01094    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3013 ave 3013 max 3013 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:  117722 ave 117722 max 117722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117722
Ave neighs/atom = 58.861
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 = 307.969800804775, Press = 182.5966324065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17643.547   -17643.547   -17723.875   -17723.875    310.87715    310.87715    31691.547    31691.547    2468.4912    2468.4912 
    6000   -17645.037   -17645.037   -17722.991   -17722.991    301.68892    301.68892    31691.733    31691.733    1566.9058    1566.9058 
Loop time of 8.41391 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.269 ns/day, 2.337 hours/ns, 118.851 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0339     | 8.0339     | 8.0339     |   0.0 | 95.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080149   | 0.080149   | 0.080149   |   0.0 |  0.95
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.26885    | 0.26885    | 0.26885    |   0.0 |  3.20
Other   |            | 0.03093    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2992 ave 2992 max 2992 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:  117634 ave 117634 max 117634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117634
Ave neighs/atom = 58.817
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 = 312.947003367667, Press = 1.5048595364672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17645.037   -17645.037   -17722.991   -17722.991    301.68892    301.68892    31691.733    31691.733    1566.9058    1566.9058 
    7000    -17642.94    -17642.94   -17724.597   -17724.597    316.01882    316.01882    31720.896    31720.896   -1123.8892   -1123.8892 
Loop time of 8.34773 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.350 ns/day, 2.319 hours/ns, 119.793 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8225     | 7.8225     | 7.8225     |   0.0 | 93.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090153   | 0.090153   | 0.090153   |   0.0 |  1.08
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.404      | 0.404      | 0.404      |   0.0 |  4.84
Other   |            | 0.03104    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3029 ave 3029 max 3029 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:  117490 ave 117490 max 117490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117490
Ave neighs/atom = 58.745
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 = 313.516237042603, Press = 19.2116838961199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -17642.94    -17642.94   -17724.597   -17724.597    316.01882    316.01882    31720.896    31720.896   -1123.8892   -1123.8892 
    8000   -17639.539   -17639.539    -17719.43    -17719.43    309.18549    309.18549    31709.502    31709.502   -1058.2991   -1058.2991 
Loop time of 8.15766 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.591 ns/day, 2.266 hours/ns, 122.584 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7546     | 7.7546     | 7.7546     |   0.0 | 95.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060302   | 0.060302   | 0.060302   |   0.0 |  0.74
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.31193    | 0.31193    | 0.31193    |   0.0 |  3.82
Other   |            | 0.03079    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2988 ave 2988 max 2988 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:  117458 ave 117458 max 117458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117458
Ave neighs/atom = 58.729
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 = 313.634141209395, Press = 10.9871064060221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17639.539   -17639.539    -17719.43    -17719.43    309.18549    309.18549    31709.502    31709.502   -1058.2991   -1058.2991 
    9000   -17644.111   -17644.111   -17723.248   -17723.248    306.27089    306.27089     31702.68     31702.68   -85.867632   -85.867632 
Loop time of 8.3524 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.344 ns/day, 2.320 hours/ns, 119.726 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9237     | 7.9237     | 7.9237     |   0.0 | 94.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039974   | 0.039974   | 0.039974   |   0.0 |  0.48
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.3579     | 0.3579     | 0.3579     |   0.0 |  4.29
Other   |            | 0.03084    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3006 ave 3006 max 3006 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:  117582 ave 117582 max 117582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117582
Ave neighs/atom = 58.791
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 = 312.827492769359, Press = 12.9140621864848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17644.111   -17644.111   -17723.248   -17723.248    306.27089    306.27089     31702.68     31702.68   -85.867632   -85.867632 
   10000   -17643.304   -17643.304   -17723.685   -17723.685    311.08317    311.08317    31698.447    31698.447    1523.1801    1523.1801 
Loop time of 8.80437 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.813 ns/day, 2.446 hours/ns, 113.580 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4437     | 8.4437     | 8.4437     |   0.0 | 95.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040684   | 0.040684   | 0.040684   |   0.0 |  0.46
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.2689     | 0.2689     | 0.2689     |   0.0 |  3.05
Other   |            | 0.05104    |            |       |  0.58

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3027 ave 3027 max 3027 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:  117584 ave 117584 max 117584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117584
Ave neighs/atom = 58.792
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 = 312.887690557109, Press = 21.6981939984999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17643.304   -17643.304   -17723.685   -17723.685    311.08317    311.08317    31698.447    31698.447    1523.1801    1523.1801 
   11000   -17640.067   -17640.067   -17721.633   -17721.633    315.66802    315.66802    31699.069    31699.069    444.66693    444.66693 
Loop time of 8.0907 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.679 ns/day, 2.247 hours/ns, 123.599 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.822      | 7.822      | 7.822      |   0.0 | 96.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040186   | 0.040186   | 0.040186   |   0.0 |  0.50
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.15771    | 0.15771    | 0.15771    |   0.0 |  1.95
Other   |            | 0.07082    |            |       |  0.88

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2995 ave 2995 max 2995 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:  117564 ave 117564 max 117564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117564
Ave neighs/atom = 58.782
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 = 312.844378122336, Press = 8.79207968814609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17640.067   -17640.067   -17721.633   -17721.633    315.66802    315.66802    31699.069    31699.069    444.66693    444.66693 
   12000   -17640.063   -17640.063    -17719.78    -17719.78    308.51463    308.51463    31709.143    31709.143   -1453.4211   -1453.4211 
Loop time of 8.49371 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.172 ns/day, 2.359 hours/ns, 117.734 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0338     | 8.0338     | 8.0338     |   0.0 | 94.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040282   | 0.040282   | 0.040282   |   0.0 |  0.47
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.3687     | 0.3687     | 0.3687     |   0.0 |  4.34
Other   |            | 0.05088    |            |       |  0.60

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3017 ave 3017 max 3017 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:  117718 ave 117718 max 117718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117718
Ave neighs/atom = 58.859
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 = 312.82601267633, Press = -1.24811767008641
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17640.063   -17640.063    -17719.78    -17719.78    308.51463    308.51463    31709.143    31709.143   -1453.4211   -1453.4211 
   13000   -17642.692   -17642.692   -17723.465   -17723.465    312.59993    312.59993    31724.002    31724.002   -1911.0144   -1911.0144 
Loop time of 8.02634 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.765 ns/day, 2.230 hours/ns, 124.590 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5866     | 7.5866     | 7.5866     |   0.0 | 94.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10153    | 0.10153    | 0.10153    |   0.0 |  1.26
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.30607    | 0.30607    | 0.30607    |   0.0 |  3.81
Other   |            | 0.03213    |            |       |  0.40

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3012 ave 3012 max 3012 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:  117596 ave 117596 max 117596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117596
Ave neighs/atom = 58.798
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 = 312.938966662963, Press = 4.43416050593002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17642.692   -17642.692   -17723.465   -17723.465    312.59993    312.59993    31724.002    31724.002   -1911.0144   -1911.0144 
   14000   -17640.164   -17640.164   -17721.469   -17721.469    314.65533    314.65533    31695.282    31695.282    1420.8521    1420.8521 
Loop time of 7.67294 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.260 ns/day, 2.131 hours/ns, 130.328 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3206     | 7.3206     | 7.3206     |   0.0 | 95.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06056    | 0.06056    | 0.06056    |   0.0 |  0.79
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.26071    | 0.26071    | 0.26071    |   0.0 |  3.40
Other   |            | 0.03101    |            |       |  0.40

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2977 ave 2977 max 2977 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:  117430 ave 117430 max 117430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117430
Ave neighs/atom = 58.715
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 = 312.622588353461, Press = 3.74642116157916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17640.164   -17640.164   -17721.469   -17721.469    314.65533    314.65533    31695.282    31695.282    1420.8521    1420.8521 
   15000   -17640.645   -17640.645   -17722.262   -17722.262    315.86392    315.86392    31712.199    31712.199   -1044.5048   -1044.5048 
Loop time of 8.01787 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.776 ns/day, 2.227 hours/ns, 124.721 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6783     | 7.6783     | 7.6783     |   0.0 | 95.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040015   | 0.040015   | 0.040015   |   0.0 |  0.50
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.24844    | 0.24844    | 0.24844    |   0.0 |  3.10
Other   |            | 0.05102    |            |       |  0.64

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3005 ave 3005 max 3005 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:  117586 ave 117586 max 117586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117586
Ave neighs/atom = 58.793
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 = 313.158437535408, Press = 2.88275338059616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17640.645   -17640.645   -17722.262   -17722.262    315.86392    315.86392    31712.199    31712.199   -1044.5048   -1044.5048 
   16000   -17644.175   -17644.175   -17724.117   -17724.117    309.38202    309.38202    31704.138    31704.138   -10.489794   -10.489794 
Loop time of 8.44295 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.233 ns/day, 2.345 hours/ns, 118.442 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1295     | 8.1295     | 8.1295     |   0.0 | 96.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020113   | 0.020113   | 0.020113   |   0.0 |  0.24
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24248    | 0.24248    | 0.24248    |   0.0 |  2.87
Other   |            | 0.05078    |            |       |  0.60

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2981 ave 2981 max 2981 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:  117476 ave 117476 max 117476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117476
Ave neighs/atom = 58.738
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 = 312.876592879606, Press = 2.59565677559398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17644.175   -17644.175   -17724.117   -17724.117    309.38202    309.38202    31704.138    31704.138   -10.489794   -10.489794 
   17000   -17639.575   -17639.575   -17722.006   -17722.006    319.01791    319.01791    31701.431    31701.431    272.15151    272.15151 
Loop time of 8.07353 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.702 ns/day, 2.243 hours/ns, 123.862 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6946     | 7.6946     | 7.6946     |   0.0 | 95.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080171   | 0.080171   | 0.080171   |   0.0 |  0.99
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28802    | 0.28802    | 0.28802    |   0.0 |  3.57
Other   |            | 0.01075    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3023 ave 3023 max 3023 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:  117514 ave 117514 max 117514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117514
Ave neighs/atom = 58.757
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 = 312.8270699477, Press = 0.849230379786897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17639.575   -17639.575   -17722.006   -17722.006    319.01791    319.01791    31701.431    31701.431    272.15151    272.15151 
   18000   -17643.353   -17643.353   -17724.421   -17724.421    313.74189    313.74189    31739.179    31739.179    -4356.237    -4356.237 
Loop time of 8.28227 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.432 ns/day, 2.301 hours/ns, 120.740 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9615     | 7.9615     | 7.9615     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080358   | 0.080358   | 0.080358   |   0.0 |  0.97
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.20931    | 0.20931    | 0.20931    |   0.0 |  2.53
Other   |            | 0.03108    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3008 ave 3008 max 3008 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:  117618 ave 117618 max 117618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117618
Ave neighs/atom = 58.809
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 = 312.866055311763, Press = 3.11153067198674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17643.353   -17643.353   -17724.421   -17724.421    313.74189    313.74189    31739.179    31739.179    -4356.237    -4356.237 
   19000   -17640.603   -17640.603   -17720.503   -17720.503    309.22225    309.22225    31673.782    31673.782    3329.0391    3329.0391 
Loop time of 7.88832 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.953 ns/day, 2.191 hours/ns, 126.770 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5497     | 7.5497     | 7.5497     |   0.0 | 95.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079965   | 0.079965   | 0.079965   |   0.0 |  1.01
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22781    | 0.22781    | 0.22781    |   0.0 |  2.89
Other   |            | 0.03078    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2994 ave 2994 max 2994 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:  117512 ave 117512 max 117512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117512
Ave neighs/atom = 58.756
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 = 312.822438627065, Press = 3.67610725177408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17640.603   -17640.603   -17720.503   -17720.503    309.22225    309.22225    31673.782    31673.782    3329.0391    3329.0391 
   20000   -17642.577   -17642.577       -17722       -17722    307.37749    307.37749    31696.992    31696.992    1050.9892    1050.9892 
Loop time of 8.98303 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.618 ns/day, 2.495 hours/ns, 111.321 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7009     | 8.7009     | 8.7009     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040703   | 0.040703   | 0.040703   |   0.0 |  0.45
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1703     | 0.1703     | 0.1703     |   0.0 |  1.90
Other   |            | 0.07114    |            |       |  0.79

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3048 ave 3048 max 3048 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:  117704 ave 117704 max 117704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117704
Ave neighs/atom = 58.852
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 = 312.895872164476, Press = -0.558830666075895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17642.577   -17642.577       -17722       -17722    307.37749    307.37749    31696.992    31696.992    1050.9892    1050.9892 
   21000   -17640.973   -17640.973   -17721.532   -17721.532    311.77224    311.77224    31755.265    31755.265   -6658.3862   -6658.3862 
Loop time of 8.2037 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.532 ns/day, 2.279 hours/ns, 121.896 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8828     | 7.8828     | 7.8828     |   0.0 | 96.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08068    | 0.08068    | 0.08068    |   0.0 |  0.98
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.22914    | 0.22914    | 0.22914    |   0.0 |  2.79
Other   |            | 0.01104    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3013 ave 3013 max 3013 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:  117582 ave 117582 max 117582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117582
Ave neighs/atom = 58.791
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 = 312.852873855237, Press = -3.3418443388543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17640.973   -17640.973   -17721.532   -17721.532    311.77224    311.77224    31755.265    31755.265   -6658.3862   -6658.3862 
   22000   -17641.369   -17641.369    -17722.62    -17722.62    314.44657    314.44657    31719.863    31719.863   -2450.1026   -2450.1026 
Loop time of 7.91931 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.910 ns/day, 2.200 hours/ns, 126.274 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5971     | 7.5971     | 7.5971     |   0.0 | 95.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060805   | 0.060805   | 0.060805   |   0.0 |  0.77
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25021    | 0.25021    | 0.25021    |   0.0 |  3.16
Other   |            | 0.01121    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3011 ave 3011 max 3011 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:  117476 ave 117476 max 117476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117476
Ave neighs/atom = 58.738
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 = 312.89262918606, Press = 3.25031090417656
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17641.369   -17641.369    -17722.62    -17722.62    314.44657    314.44657    31719.863    31719.863   -2450.1026   -2450.1026 
   23000   -17640.621   -17640.621   -17722.055   -17722.055    315.15618    315.15618    31718.476    31718.476   -1605.8916   -1605.8916 
Loop time of 8.45432 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.220 ns/day, 2.348 hours/ns, 118.283 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2243     | 8.2243     | 8.2243     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040086   | 0.040086   | 0.040086   |   0.0 |  0.47
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17901    | 0.17901    | 0.17901    |   0.0 |  2.12
Other   |            | 0.01085    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3007 ave 3007 max 3007 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:  117542 ave 117542 max 117542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117542
Ave neighs/atom = 58.771
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 = 312.922928495339, Press = 2.15239067142403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17640.621   -17640.621   -17722.055   -17722.055    315.15618    315.15618    31718.476    31718.476   -1605.8916   -1605.8916 
   24000   -17638.418   -17638.418   -17720.972   -17720.972    319.49373    319.49373    31717.328    31717.328   -1641.8307   -1641.8307 
Loop time of 8.84237 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.771 ns/day, 2.456 hours/ns, 113.092 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5116     | 8.5116     | 8.5116     |   0.0 | 96.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040207   | 0.040207   | 0.040207   |   0.0 |  0.45
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.27957    | 0.27957    | 0.27957    |   0.0 |  3.16
Other   |            | 0.01098    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2992 ave 2992 max 2992 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:  117506 ave 117506 max 117506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117506
Ave neighs/atom = 58.753
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 = 313.013938405309, Press = 0.510042425149615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17638.418   -17638.418   -17720.972   -17720.972    319.49373    319.49373    31717.328    31717.328   -1641.8307   -1641.8307 
   25000   -17643.497   -17643.497   -17725.001   -17725.001     315.4289     315.4289    31718.725    31718.725   -1740.6256   -1740.6256 
Loop time of 8.19565 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.542 ns/day, 2.277 hours/ns, 122.016 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9771     | 7.9771     | 7.9771     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01975    | 0.01975    | 0.01975    |   0.0 |  0.24
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18791    | 0.18791    | 0.18791    |   0.0 |  2.29
Other   |            | 0.01085    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3034 ave 3034 max 3034 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:  117546 ave 117546 max 117546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117546
Ave neighs/atom = 58.773
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 = 313.117932442103, Press = 1.49235938161487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17643.497   -17643.497   -17725.001   -17725.001     315.4289     315.4289    31718.725    31718.725   -1740.6256   -1740.6256 
   26000   -17638.028   -17638.028   -17721.492   -17721.492    323.01664    323.01664    31731.888    31731.888   -3519.4387   -3519.4387 
Loop time of 7.95558 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.860 ns/day, 2.210 hours/ns, 125.698 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6158     | 7.6158     | 7.6158     |   0.0 | 95.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020111   | 0.020111   | 0.020111   |   0.0 |  0.25
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28888    | 0.28888    | 0.28888    |   0.0 |  3.63
Other   |            | 0.0308     |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3006 ave 3006 max 3006 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:  117468 ave 117468 max 117468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117468
Ave neighs/atom = 58.734
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 = 313.180449135938, Press = 4.98667668535603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17638.028   -17638.028   -17721.492   -17721.492    323.01664    323.01664    31731.888    31731.888   -3519.4387   -3519.4387 
   27000   -17641.764   -17641.764   -17722.196   -17722.196    311.27766    311.27766    31667.071    31667.071    4649.1496    4649.1496 
Loop time of 7.68806 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.238 ns/day, 2.136 hours/ns, 130.072 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4289     | 7.4289     | 7.4289     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080419   | 0.080419   | 0.080419   |   0.0 |  1.05
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16765    | 0.16765    | 0.16765    |   0.0 |  2.18
Other   |            | 0.01108    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2996 ave 2996 max 2996 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:  117504 ave 117504 max 117504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117504
Ave neighs/atom = 58.752
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 = 313.244451998158, Press = 4.33583975773537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17641.764   -17641.764   -17722.196   -17722.196    311.27766    311.27766    31667.071    31667.071    4649.1496    4649.1496 
   28000     -17637.5     -17637.5   -17721.918   -17721.918    326.70537    326.70537    31700.957    31700.957    882.49432    882.49432 
Loop time of 8.85732 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.755 ns/day, 2.460 hours/ns, 112.901 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5369     | 8.5369     | 8.5369     |   0.0 | 96.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081007   | 0.081007   | 0.081007   |   0.0 |  0.91
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22854    | 0.22854    | 0.22854    |   0.0 |  2.58
Other   |            | 0.01081    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3029 ave 3029 max 3029 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:  117692 ave 117692 max 117692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117692
Ave neighs/atom = 58.846
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 = 313.391570247858, Press = 1.95602368772491
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000     -17637.5     -17637.5   -17721.918   -17721.918    326.70537    326.70537    31700.957    31700.957    882.49432    882.49432 
   29000   -17642.474   -17642.474   -17722.783   -17722.783    310.80637    310.80637    31695.291    31695.291      737.545      737.545 
Loop time of 8.16184 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.586 ns/day, 2.267 hours/ns, 122.521 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7774     | 7.7774     | 7.7774     |   0.0 | 95.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082168   | 0.082168   | 0.082168   |   0.0 |  1.01
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.27127    | 0.27127    | 0.27127    |   0.0 |  3.32
Other   |            | 0.03098    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3013 ave 3013 max 3013 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:  117558 ave 117558 max 117558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117558
Ave neighs/atom = 58.779
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 = 313.428086999593, Press = -0.254236522975586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17642.474   -17642.474   -17722.783   -17722.783    310.80637    310.80637    31695.291    31695.291      737.545      737.545 
   30000   -17641.288   -17641.288   -17723.347   -17723.347    317.57916    317.57916    31685.847    31685.847    2664.4645    2664.4645 
Loop time of 6.9453 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.440 ns/day, 1.929 hours/ns, 143.982 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7012     | 6.7012     | 6.7012     |   0.0 | 96.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035742   | 0.035742   | 0.035742   |   0.0 |  0.51
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17742    | 0.17742    | 0.17742    |   0.0 |  2.55
Other   |            | 0.03092    |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3004 ave 3004 max 3004 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:  117590 ave 117590 max 117590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117590
Ave neighs/atom = 58.795
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 = 313.387206255805, Press = 1.60046686317724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17641.288   -17641.288   -17723.347   -17723.347    317.57916    317.57916    31685.847    31685.847    2664.4645    2664.4645 
   31000   -17642.094   -17642.094   -17722.765   -17722.765     312.2047     312.2047    31658.818    31658.818    6123.6162    6123.6162 
Loop time of 7.27841 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.871 ns/day, 2.022 hours/ns, 137.393 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0425     | 7.0425     | 7.0425     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02004    | 0.02004    | 0.02004    |   0.0 |  0.28
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.20501    | 0.20501    | 0.20501    |   0.0 |  2.82
Other   |            | 0.01088    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3001 ave 3001 max 3001 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:  117576 ave 117576 max 117576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117576
Ave neighs/atom = 58.788
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 = 313.385167380112, Press = -0.205717416284745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17642.094   -17642.094   -17722.765   -17722.765     312.2047     312.2047    31658.818    31658.818    6123.6162    6123.6162 
   32000   -17645.707   -17645.707   -17724.583   -17724.583    305.25601    305.25601    31711.573    31711.573   -560.82347   -560.82347 
Loop time of 7.9101 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.923 ns/day, 2.197 hours/ns, 126.421 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5295     | 7.5295     | 7.5295     |   0.0 | 95.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10042    | 0.10042    | 0.10042    |   0.0 |  1.27
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24935    | 0.24935    | 0.24935    |   0.0 |  3.15
Other   |            | 0.03084    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3017 ave 3017 max 3017 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:  117702 ave 117702 max 117702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117702
Ave neighs/atom = 58.851
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 = 313.339662943982, Press = 0.796193384676158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17645.707   -17645.707   -17724.583   -17724.583    305.25601    305.25601    31711.573    31711.573   -560.82347   -560.82347 
   33000   -17638.846   -17638.846   -17722.103   -17722.103    322.21319    322.21319    31705.221    31705.221   -287.40373   -287.40373 
Loop time of 7.71707 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.196 ns/day, 2.144 hours/ns, 129.583 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3558     | 7.3558     | 7.3558     |   0.0 | 95.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040133   | 0.040133   | 0.040133   |   0.0 |  0.52
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.27011    | 0.27011    | 0.27011    |   0.0 |  3.50
Other   |            | 0.05098    |            |       |  0.66

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2982 ave 2982 max 2982 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:  117510 ave 117510 max 117510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117510
Ave neighs/atom = 58.755
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 = 313.283736633404, Press = 1.8025702039312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17638.846   -17638.846   -17722.103   -17722.103    322.21319    322.21319    31705.221    31705.221   -287.40373   -287.40373 
   34000   -17642.019   -17642.019   -17720.922   -17720.922    305.36395    305.36395    31677.209    31677.209    3692.0201    3692.0201 
Loop time of 6.89496 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.531 ns/day, 1.915 hours/ns, 145.033 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.5938     | 6.5938     | 6.5938     |   0.0 | 95.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040551   | 0.040551   | 0.040551   |   0.0 |  0.59
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.2296     | 0.2296     | 0.2296     |   0.0 |  3.33
Other   |            | 0.03099    |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3011 ave 3011 max 3011 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:  117564 ave 117564 max 117564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117564
Ave neighs/atom = 58.782
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 = 313.321291471344, Press = 1.72057832672438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17642.019   -17642.019   -17720.922   -17720.922    305.36395    305.36395    31677.209    31677.209    3692.0201    3692.0201 
   35000   -17642.379   -17642.379   -17721.001   -17721.001    304.27331    304.27331    31680.461    31680.461    2808.6782    2808.6782 
Loop time of 6.30749 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.698 ns/day, 1.752 hours/ns, 158.542 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0484     | 6.0484     | 6.0484     |   0.0 | 95.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040695   | 0.040695   | 0.040695   |   0.0 |  0.65
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.20748    | 0.20748    | 0.20748    |   0.0 |  3.29
Other   |            | 0.01092    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3016 ave 3016 max 3016 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:  117678 ave 117678 max 117678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117678
Ave neighs/atom = 58.839
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 = 313.233744580674, Press = 1.24941950516039
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17642.379   -17642.379   -17721.001   -17721.001    304.27331    304.27331    31680.461    31680.461    2808.6782    2808.6782 
   36000   -17644.072   -17644.072   -17723.105   -17723.105    305.86653    305.86653    31716.973    31716.973   -1474.6934   -1474.6934 
Loop time of 7.24835 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.920 ns/day, 2.013 hours/ns, 137.962 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9279     | 6.9279     | 6.9279     |   0.0 | 95.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060238   | 0.060238   | 0.060238   |   0.0 |  0.83
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24936    | 0.24936    | 0.24936    |   0.0 |  3.44
Other   |            | 0.01085    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3012 ave 3012 max 3012 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:  117670 ave 117670 max 117670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117670
Ave neighs/atom = 58.835
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
31704.7527840273

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0