# 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 4.097743973135948*${_u_distance}
variable latticeconst_converted equal 4.097743973135948*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.09774397313595
Lattice spacing in x,y,z = 4.09774 4.09774 4.09774
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.9774 40.9774 40.9774)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000455856 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ag__MO_137719994600_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68807.2911565472    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68807.2911565472/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68807.2911565472/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68807.2911565472/(1*1*${_u_distance})
variable      V0_metal equal 68807.2911565472/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68807.2911565472*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68807.2911565472 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 = 8.98338
  ghost atom cutoff = 8.98338
  binsize = 4.49169, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.98338
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -11160.44    -11160.44   -11291.296   -11291.296       253.15       253.15    68807.291    68807.291    2031.2803    2031.2803 
    1000   -11018.893   -11018.893   -11155.596   -11155.596    264.46237    264.46237    69353.029    69353.029    1397.7474    1397.7474 
Loop time of 51.0054 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.694 ns/day, 14.168 hours/ns, 19.606 timesteps/s
21.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.187     | 50.187     | 50.187     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28043    | 0.28043    | 0.28043    |   0.0 |  0.55
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.51688    | 0.51688    | 0.51688    |   0.0 |  1.01
Other   |            | 0.02066    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11018.893   -11018.893   -11155.596   -11155.596    264.46237    264.46237    69353.029    69353.029    1397.7474    1397.7474 
    2000   -11031.239   -11031.239   -11160.605   -11160.605    250.26747    250.26747    69384.932    69384.932    594.75368    594.75368 
Loop time of 52.1262 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.658 ns/day, 14.479 hours/ns, 19.184 timesteps/s
21.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.828     | 50.828     | 50.828     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36158    | 0.36158    | 0.36158    |   0.0 |  0.69
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.87579    | 0.87579    | 0.87579    |   0.0 |  1.68
Other   |            | 0.06078    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705168 ave 705168 max 705168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705168
Ave neighs/atom = 176.292
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11031.239   -11031.239   -11160.605   -11160.605    250.26747    250.26747    69384.932    69384.932    594.75368    594.75368 
    3000    -11025.48    -11025.48   -11160.853   -11160.853     261.8875     261.8875     69464.07     69464.07   -458.74698   -458.74698 
Loop time of 52.0851 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.659 ns/day, 14.468 hours/ns, 19.199 timesteps/s
21.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.728     | 50.728     | 50.728     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33141    | 0.33141    | 0.33141    |   0.0 |  0.64
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.90484    | 0.90484    | 0.90484    |   0.0 |  1.74
Other   |            | 0.1209     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704928 ave 704928 max 704928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704928
Ave neighs/atom = 176.232
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -11025.48    -11025.48   -11160.853   -11160.853     261.8875     261.8875     69464.07     69464.07   -458.74698   -458.74698 
    4000   -11026.264   -11026.264   -11159.331   -11159.331    257.42876    257.42876    69449.342    69449.342   -254.58473   -254.58473 
Loop time of 51.8423 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.667 ns/day, 14.401 hours/ns, 19.289 timesteps/s
21.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.079     | 51.079     | 51.079     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28111    | 0.28111    | 0.28111    |   0.0 |  0.54
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.46174    | 0.46174    | 0.46174    |   0.0 |  0.89
Other   |            | 0.02036    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704858 ave 704858 max 704858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704858
Ave neighs/atom = 176.214
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11026.264   -11026.264   -11159.331   -11159.331    257.42876    257.42876    69449.342    69449.342   -254.58473   -254.58473 
    5000   -11029.571   -11029.571    -11158.37    -11158.37    249.17107    249.17107    69416.292    69416.292    186.30685    186.30685 
Loop time of 51.6115 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.674 ns/day, 14.337 hours/ns, 19.376 timesteps/s
21.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.366     | 50.366     | 50.366     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30063    | 0.30063    | 0.30063    |   0.0 |  0.58
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.76469    | 0.76469    | 0.76469    |   0.0 |  1.48
Other   |            | 0.1805     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704880 ave 704880 max 704880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704880
Ave neighs/atom = 176.22
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 = 251.817415476774, Press = -475.791441694265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11029.571   -11029.571    -11158.37    -11158.37    249.17107    249.17107    69416.292    69416.292    186.30685    186.30685 
    6000   -11026.017   -11026.017   -11158.798   -11158.798    256.87474    256.87474    69381.472    69381.472    761.48426    761.48426 
Loop time of 51.8382 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.667 ns/day, 14.400 hours/ns, 19.291 timesteps/s
21.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.048     | 51.048     | 51.048     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15905    | 0.15905    | 0.15905    |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.54014    | 0.54014    | 0.54014    |   0.0 |  1.04
Other   |            | 0.09086    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704998 ave 704998 max 704998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704998
Ave neighs/atom = 176.25
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 = 252.575464933548, Press = -30.1333975747987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11026.017   -11026.017   -11158.798   -11158.798    256.87474    256.87474    69381.472    69381.472    761.48426    761.48426 
    7000   -11028.205   -11028.205   -11155.517   -11155.517    246.29202    246.29202     69379.12     69379.12    888.83888    888.83888 
Loop time of 52.2424 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.654 ns/day, 14.512 hours/ns, 19.142 timesteps/s
21.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.959     | 50.959     | 50.959     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.39204    | 0.39204    | 0.39204    |   0.0 |  0.75
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.83074    | 0.83074    | 0.83074    |   0.0 |  1.59
Other   |            | 0.06048    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704956 ave 704956 max 704956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704956
Ave neighs/atom = 176.239
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 = 252.937335615064, Press = -11.8703924890993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11028.205   -11028.205   -11155.517   -11155.517    246.29202    246.29202     69379.12     69379.12    888.83888    888.83888 
    8000   -11029.081   -11029.081   -11156.284   -11156.284    246.08232    246.08232    69376.762    69376.762    873.96047    873.96047 
Loop time of 52.2324 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.654 ns/day, 14.509 hours/ns, 19.145 timesteps/s
21.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.106     | 51.106     | 51.106     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36163    | 0.36163    | 0.36163    |   0.0 |  0.69
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.66371    | 0.66371    | 0.66371    |   0.0 |  1.27
Other   |            | 0.1006     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705064 ave 705064 max 705064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705064
Ave neighs/atom = 176.266
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 = 253.107238461967, Press = -1.85481489620633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11029.081   -11029.081   -11156.284   -11156.284    246.08232    246.08232    69376.762    69376.762    873.96047    873.96047 
    9000    -11025.51    -11025.51   -11158.108   -11158.108    256.52011    256.52011    69424.844    69424.844    159.93028    159.93028 
Loop time of 50.5526 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.709 ns/day, 14.042 hours/ns, 19.781 timesteps/s
21.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.46      | 49.46      | 49.46      |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17054    | 0.17054    | 0.17054    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.82205    | 0.82205    | 0.82205    |   0.0 |  1.63
Other   |            | 0.1004     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705118 ave 705118 max 705118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705118
Ave neighs/atom = 176.28
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 = 253.356719391644, Press = 3.59218949320819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -11025.51    -11025.51   -11158.108   -11158.108    256.52011    256.52011    69424.844    69424.844    159.93028    159.93028 
   10000   -11031.002   -11031.002   -11161.049   -11161.049    251.58411    251.58411    69467.757    69467.757   -642.03534   -642.03534 
Loop time of 51.0758 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.692 ns/day, 14.188 hours/ns, 19.579 timesteps/s
21.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.984     | 49.984     | 49.984     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31154    | 0.31154    | 0.31154    |   0.0 |  0.61
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.68992    | 0.68992    | 0.68992    |   0.0 |  1.35
Other   |            | 0.0906     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705002 ave 705002 max 705002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705002
Ave neighs/atom = 176.25
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 = 253.019250419775, Press = 1.06655711782456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11031.002   -11031.002   -11161.049   -11161.049    251.58411    251.58411    69467.757    69467.757   -642.03534   -642.03534 
   11000    -11028.43    -11028.43   -11156.864   -11156.864    248.46336    248.46336    69451.982    69451.982   -230.82863   -230.82863 
Loop time of 51.1299 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.690 ns/day, 14.203 hours/ns, 19.558 timesteps/s
21.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.232     | 50.232     | 50.232     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26904    | 0.26904    | 0.26904    |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.57686    | 0.57686    | 0.57686    |   0.0 |  1.13
Other   |            | 0.05165    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704814 ave 704814 max 704814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704814
Ave neighs/atom = 176.203
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 = 253.012456239548, Press = -2.41858954460364
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -11028.43    -11028.43   -11156.864   -11156.864    248.46336    248.46336    69451.982    69451.982   -230.82863   -230.82863 
   12000   -11024.202   -11024.202   -11157.501   -11157.501     257.8759     257.8759    69456.823    69456.823   -216.65802   -216.65802 
Loop time of 54.0669 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.598 ns/day, 15.019 hours/ns, 18.496 timesteps/s
21.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.152     | 53.152     | 53.152     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12356    | 0.12356    | 0.12356    |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.58924    | 0.58924    | 0.58924    |   0.0 |  1.09
Other   |            | 0.202      |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704854 ave 704854 max 704854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704854
Ave neighs/atom = 176.214
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 = 253.135081931034, Press = -2.63507667405971
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11024.202   -11024.202   -11157.501   -11157.501     257.8759     257.8759    69456.823    69456.823   -216.65802   -216.65802 
   13000   -11028.711   -11028.711     -11157.9     -11157.9    249.92441    249.92441    69439.625    69439.625    -92.25492    -92.25492 
Loop time of 53.1508 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.626 ns/day, 14.764 hours/ns, 18.814 timesteps/s
21.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.879     | 51.879     | 51.879     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082071   | 0.082071   | 0.082071   |   0.0 |  0.15
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.95881    | 0.95881    | 0.95881    |   0.0 |  1.80
Other   |            | 0.2311     |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704940 ave 704940 max 704940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704940
Ave neighs/atom = 176.235
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 = 253.323546918543, Press = -2.61911781038161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11028.711   -11028.711     -11157.9     -11157.9    249.92441    249.92441    69439.625    69439.625    -92.25492    -92.25492 
   14000   -11025.756   -11025.756   -11158.135   -11158.135    256.09683    256.09683    69453.493    69453.493   -231.26841   -231.26841 
Loop time of 50.8376 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.700 ns/day, 14.122 hours/ns, 19.670 timesteps/s
21.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.04      | 50.04      | 50.04      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24044    | 0.24044    | 0.24044    |   0.0 |  0.47
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.43733    | 0.43733    | 0.43733    |   0.0 |  0.86
Other   |            | 0.1202     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704922 ave 704922 max 704922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704922
Ave neighs/atom = 176.231
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 = 253.274440594668, Press = -3.57995016899258
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11025.756   -11025.756   -11158.135   -11158.135    256.09683    256.09683    69453.493    69453.493   -231.26841   -231.26841 
   15000   -11031.092   -11031.092   -11160.085   -11160.085    249.54635    249.54635    69387.274    69387.274    553.73206    553.73206 
Loop time of 52.0862 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.659 ns/day, 14.468 hours/ns, 19.199 timesteps/s
21.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.004     | 51.004     | 51.004     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31111    | 0.31111    | 0.31111    |   0.0 |  0.60
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.63008    | 0.63008    | 0.63008    |   0.0 |  1.21
Other   |            | 0.1406     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704872 ave 704872 max 704872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704872
Ave neighs/atom = 176.218
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 = 253.254528549066, Press = -4.44121566408629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11031.092   -11031.092   -11160.085   -11160.085    249.54635    249.54635    69387.274    69387.274    553.73206    553.73206 
   16000   -11025.992   -11025.992   -11158.584   -11158.584    256.50826    256.50826    69347.203    69347.203    1266.3517    1266.3517 
Loop time of 50.8665 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.699 ns/day, 14.130 hours/ns, 19.659 timesteps/s
21.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.717     | 49.717     | 49.717     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28078    | 0.28078    | 0.28078    |   0.0 |  0.55
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.76873    | 0.76873    | 0.76873    |   0.0 |  1.51
Other   |            | 0.1005     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704962 ave 704962 max 704962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704962
Ave neighs/atom = 176.24
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 = 253.353587210363, Press = -2.65648439361438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11025.992   -11025.992   -11158.584   -11158.584    256.50826    256.50826    69347.203    69347.203    1266.3517    1266.3517 
   17000   -11027.885   -11027.885   -11158.392   -11158.392    252.47427    252.47427      69354.2      69354.2    1123.6461    1123.6461 
Loop time of 51.3932 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.681 ns/day, 14.276 hours/ns, 19.458 timesteps/s
21.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.459     | 50.459     | 50.459     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1915     | 0.1915     | 0.1915     |   0.0 |  0.37
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.62165    | 0.62165    | 0.62165    |   0.0 |  1.21
Other   |            | 0.1207     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705032 ave 705032 max 705032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705032
Ave neighs/atom = 176.258
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.41242032545, Press = -0.932549699629645
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11027.885   -11027.885   -11158.392   -11158.392    252.47427    252.47427      69354.2      69354.2    1123.6461    1123.6461 
   18000   -11028.935   -11028.935   -11156.348   -11156.348    246.49012    246.49012    69413.438    69413.438    337.25752    337.25752 
Loop time of 50.9325 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.696 ns/day, 14.148 hours/ns, 19.634 timesteps/s
21.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.913     | 49.913     | 49.913     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20015    | 0.20015    | 0.20015    |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.73906    | 0.73906    | 0.73906    |   0.0 |  1.45
Other   |            | 0.08019    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705102 ave 705102 max 705102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705102
Ave neighs/atom = 176.275
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 = 253.460128962488, Press = -0.387152030368327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11028.935   -11028.935   -11156.348   -11156.348    246.49012    246.49012    69413.438    69413.438    337.25752    337.25752 
   19000   -11026.455   -11026.455   -11157.645   -11157.645    253.79536    253.79536    69422.767    69422.767    232.61654    232.61654 
Loop time of 49.3787 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.750 ns/day, 13.716 hours/ns, 20.252 timesteps/s
22.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.349     | 48.349     | 48.349     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12089    | 0.12089    | 0.12089    |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.85823    | 0.85823    | 0.85823    |   0.0 |  1.74
Other   |            | 0.05025    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705008 ave 705008 max 705008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705008
Ave neighs/atom = 176.252
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 = 253.356171940044, Press = -1.27346924842476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11026.455   -11026.455   -11157.645   -11157.645    253.79536    253.79536    69422.767    69422.767    232.61654    232.61654 
   20000   -11024.944   -11024.944   -11155.521   -11155.521    252.60988    252.60988    69452.246    69452.246   -108.62602   -108.62602 
Loop time of 50.6431 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.706 ns/day, 14.068 hours/ns, 19.746 timesteps/s
21.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.344     | 49.344     | 49.344     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3004     | 0.3004     | 0.3004     |   0.0 |  0.59
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.80885    | 0.80885    | 0.80885    |   0.0 |  1.60
Other   |            | 0.1903     |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704994 ave 704994 max 704994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704994
Ave neighs/atom = 176.249
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.325710706015, Press = -1.17597602168981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11024.944   -11024.944   -11155.521   -11155.521    252.60988    252.60988    69452.246    69452.246   -108.62602   -108.62602 
   21000   -11027.346   -11027.346   -11158.207   -11158.207    253.15902    253.15902    69468.255    69468.255   -466.04319   -466.04319 
Loop time of 50.5954 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.708 ns/day, 14.054 hours/ns, 19.765 timesteps/s
21.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.597     | 49.597     | 49.597     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1602     | 0.1602     | 0.1602     |   0.0 |  0.32
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.77805    | 0.77805    | 0.77805    |   0.0 |  1.54
Other   |            | 0.0603     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705022 ave 705022 max 705022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705022
Ave neighs/atom = 176.256
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 = 253.380261208883, Press = -0.561118993486062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11027.346   -11027.346   -11158.207   -11158.207    253.15902    253.15902    69468.255    69468.255   -466.04319   -466.04319 
   22000   -11028.312   -11028.312   -11156.112   -11156.112    247.23777    247.23777    69533.172    69533.172   -1328.6511   -1328.6511 
Loop time of 50.6325 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.706 ns/day, 14.065 hours/ns, 19.750 timesteps/s
21.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.22      | 49.22      | 49.22      |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32244    | 0.32244    | 0.32244    |   0.0 |  0.64
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 1.0097     | 1.0097     | 1.0097     |   0.0 |  1.99
Other   |            | 0.08071    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704980 ave 704980 max 704980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704980
Ave neighs/atom = 176.245
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 = 253.402174122899, Press = -1.83645496513823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11028.312   -11028.312   -11156.112   -11156.112    247.23777    247.23777    69533.172    69533.172   -1328.6511   -1328.6511 
   23000   -11025.494   -11025.494   -11156.808   -11156.808    254.03512    254.03512    69505.521    69505.521   -904.62307   -904.62307 
Loop time of 49.7931 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.735 ns/day, 13.831 hours/ns, 20.083 timesteps/s
22.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.933     | 48.933     | 48.933     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2007     | 0.2007     | 0.2007     |   0.0 |  0.40
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.52932    | 0.52932    | 0.52932    |   0.0 |  1.06
Other   |            | 0.1304     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704968 ave 704968 max 704968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704968
Ave neighs/atom = 176.242
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 = 253.464081412693, Press = -2.78316667274155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11025.494   -11025.494   -11156.808   -11156.808    254.03512    254.03512    69505.521    69505.521   -904.62307   -904.62307 
   24000   -11026.534   -11026.534   -11159.368   -11159.368    256.97562    256.97562    69452.513    69452.513   -278.72362   -278.72362 
Loop time of 49.881 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.732 ns/day, 13.856 hours/ns, 20.048 timesteps/s
21.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.046     | 49.046     | 49.046     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09091    | 0.09091    | 0.09091    |   0.0 |  0.18
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.68359    | 0.68359    | 0.68359    |   0.0 |  1.37
Other   |            | 0.06042    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704748 ave 704748 max 704748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704748
Ave neighs/atom = 176.187
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 = 253.456724863619, Press = -2.21493845645985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11026.534   -11026.534   -11159.368   -11159.368    256.97562    256.97562    69452.513    69452.513   -278.72362   -278.72362 
   25000   -11028.884   -11028.884   -11159.507   -11159.507    252.69908    252.69908    69402.735    69402.735    403.84431    403.84431 
Loop time of 50.3968 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.714 ns/day, 13.999 hours/ns, 19.843 timesteps/s
21.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.037     | 49.037     | 49.037     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36053    | 0.36053    | 0.36053    |   0.0 |  0.72
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.93857    | 0.93857    | 0.93857    |   0.0 |  1.86
Other   |            | 0.06026    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704916 ave 704916 max 704916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704916
Ave neighs/atom = 176.229
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 = 253.519592008376, Press = -1.99136464376528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11028.884   -11028.884   -11159.507   -11159.507    252.69908    252.69908    69402.735    69402.735    403.84431    403.84431 
   26000   -11026.302   -11026.302   -11156.759   -11156.759    252.37764    252.37764    69401.786    69401.786     537.6868     537.6868 
Loop time of 49.6698 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.739 ns/day, 13.797 hours/ns, 20.133 timesteps/s
21.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.637     | 48.637     | 48.637     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19043    | 0.19043    | 0.19043    |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.72161    | 0.72161    | 0.72161    |   0.0 |  1.45
Other   |            | 0.1204     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705000 ave 705000 max 705000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705000
Ave neighs/atom = 176.25
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 = 253.43531804583, Press = -1.29996689520278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11026.302   -11026.302   -11156.759   -11156.759    252.37764    252.37764    69401.786    69401.786     537.6868     537.6868 
   27000   -11030.306   -11030.306   -11157.962   -11157.962    246.95952    246.95952     69339.58     69339.58     1320.965     1320.965 
Loop time of 50.9695 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.695 ns/day, 14.158 hours/ns, 19.620 timesteps/s
21.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.731     | 49.731     | 49.731     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27042    | 0.27042    | 0.27042    |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.86756    | 0.86756    | 0.86756    |   0.0 |  1.70
Other   |            | 0.1001     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705130 ave 705130 max 705130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705130
Ave neighs/atom = 176.282
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 = 253.408295182456, Press = -0.503495570261756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11030.306   -11030.306   -11157.962   -11157.962    246.95952    246.95952     69339.58     69339.58     1320.965     1320.965 
   28000    -11026.72    -11026.72   -11159.823   -11159.823    257.49581    257.49581    69334.985    69334.985     1392.258     1392.258 
Loop time of 49.0315 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.762 ns/day, 13.620 hours/ns, 20.395 timesteps/s
22.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.827     | 47.827     | 47.827     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2041     | 0.2041     | 0.2041     |   0.0 |  0.42
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.95995    | 0.95995    | 0.95995    |   0.0 |  1.96
Other   |            | 0.04021    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705106 ave 705106 max 705106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705106
Ave neighs/atom = 176.276
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 = 253.328377753663, Press = 1.26749145755574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -11026.72    -11026.72   -11159.823   -11159.823    257.49581    257.49581    69334.985    69334.985     1392.258     1392.258 
   29000   -11029.923   -11029.923   -11159.416   -11159.416    250.51341    250.51341    69407.277    69407.277    314.03435    314.03435 
Loop time of 48.7869 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.771 ns/day, 13.552 hours/ns, 20.497 timesteps/s
22.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.603     | 47.603     | 47.603     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29512    | 0.29512    | 0.29512    |   0.0 |  0.60
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.78845    | 0.78845    | 0.78845    |   0.0 |  1.62
Other   |            | 0.1003     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705156 ave 705156 max 705156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705156
Ave neighs/atom = 176.289
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 = 253.299941014014, Press = 0.316095716705579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -11029.923   -11029.923   -11159.416   -11159.416    250.51341    250.51341    69407.277    69407.277    314.03435    314.03435 
   30000   -11030.581   -11030.581   -11159.606   -11159.606    249.60852    249.60852    69443.474    69443.474   -188.25643   -188.25643 
Loop time of 48.203 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.792 ns/day, 13.390 hours/ns, 20.746 timesteps/s
22.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.385     | 47.385     | 47.385     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20028    | 0.20028    | 0.20028    |   0.0 |  0.42
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.56783    | 0.56783    | 0.56783    |   0.0 |  1.18
Other   |            | 0.05003    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705060 ave 705060 max 705060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705060
Ave neighs/atom = 176.265
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
69435.1506795787

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0