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

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

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.866007231175899*${_u_distance}
variable latticeconst_converted equal 2.866007231175899*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8660072311759
Lattice spacing in x,y,z = 2.86601 2.86601 2.86601
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6601 28.6601 28.6601)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000296116 secs

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

# specify which KIM Model to use
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy ./SM_237089298463_000-files/b'FeCr_d.eam.alloy' Cr
pair_coeff * * eam/fs ./SM_237089298463_000-files/b'FeCr_s.eam.fs' Cr
mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23541.3760861316    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23541.3760861316*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23541.3760861316 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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8137.0598   -8137.0598   -8202.4715   -8202.4715       253.15       253.15    23541.376    23541.376    2967.8451    2967.8451 
    1000   -8071.9534   -8071.9534   -8139.0863   -8139.0863    259.81102    259.81102     23613.73     23613.73   -2138.7167   -2138.7167 
Loop time of 28.163 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.068 ns/day, 7.823 hours/ns, 35.508 timesteps/s
30.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.625     | 27.625     | 27.625     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17829    | 0.17829    | 0.17829    |   0.0 |  0.63
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.34624    | 0.34624    | 0.34624    |   0.0 |  1.23
Other   |            | 0.01308    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8071.9534   -8071.9534   -8139.0863   -8139.0863    259.81102    259.81102     23613.73     23613.73   -2138.7167   -2138.7167 
    2000   -8069.3599   -8069.3599   -8138.3328   -8138.3328    266.93203    266.93203        23546        23546    4532.1319    4532.1319 
Loop time of 38.3964 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.250 ns/day, 10.666 hours/ns, 26.044 timesteps/s
23.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.837     | 37.837     | 37.837     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21055    | 0.21055    | 0.21055    |   0.0 |  0.55
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.30564    | 0.30564    | 0.30564    |   0.0 |  0.80
Other   |            | 0.04328    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5464 ave 5464 max 5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136726 ave 136726 max 136726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136726
Ave neighs/atom = 68.363
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8069.3599   -8069.3599   -8138.3328   -8138.3328    266.93203    266.93203        23546        23546    4532.1319    4532.1319 
    3000    -8073.285    -8073.285    -8130.928    -8130.928    223.08443    223.08443    23637.347    23637.347   -4258.7289   -4258.7289 
Loop time of 38.5502 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.241 ns/day, 10.708 hours/ns, 25.940 timesteps/s
23.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.883     | 37.883     | 37.883     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21533    | 0.21533    | 0.21533    |   0.0 |  0.56
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.4079     | 0.4079     | 0.4079     |   0.0 |  1.06
Other   |            | 0.04361    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5458 ave 5458 max 5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136785 ave 136785 max 136785 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136785
Ave neighs/atom = 68.3925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -8073.285    -8073.285    -8130.928    -8130.928    223.08443    223.08443    23637.347    23637.347   -4258.7289   -4258.7289 
    4000   -8069.7181   -8069.7181   -8132.5568   -8132.5568     243.1921     243.1921    23579.343    23579.343     1310.114     1310.114 
Loop time of 37.3175 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.315 ns/day, 10.366 hours/ns, 26.797 timesteps/s
23.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.572     | 36.572     | 36.572     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15472    | 0.15472    | 0.15472    |   0.0 |  0.41
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.53663    | 0.53663    | 0.53663    |   0.0 |  1.44
Other   |            | 0.05368    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5445 ave 5445 max 5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136900 ave 136900 max 136900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136900
Ave neighs/atom = 68.45
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8069.7181   -8069.7181   -8132.5568   -8132.5568     243.1921     243.1921    23579.343    23579.343     1310.114     1310.114 
    5000   -8072.5402   -8072.5402   -8138.0042   -8138.0042    253.35277    253.35277    23597.444    23597.444   -276.40544   -276.40544 
Loop time of 36.4787 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.369 ns/day, 10.133 hours/ns, 27.413 timesteps/s
24.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.823     | 35.823     | 35.823     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3422     | 0.3422     | 0.3422     |   0.0 |  0.94
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.30007    | 0.30007    | 0.30007    |   0.0 |  0.82
Other   |            | 0.01314    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5456 ave 5456 max 5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    137084 ave 137084 max 137084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137084
Ave neighs/atom = 68.542
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 = 247.209044566702, Press = 855.527862875138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8072.5402   -8072.5402   -8138.0042   -8138.0042    253.35277    253.35277    23597.444    23597.444   -276.40544   -276.40544 
    6000    -8071.505    -8071.505   -8133.3693   -8133.3693    239.42151    239.42151    23605.752    23605.752   -938.82101   -938.82101 
Loop time of 36.0513 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.397 ns/day, 10.014 hours/ns, 27.738 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.5       | 35.5       | 35.5       |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15463    | 0.15463    | 0.15463    |   0.0 |  0.43
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.3523     | 0.3523     | 0.3523     |   0.0 |  0.98
Other   |            | 0.04485    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136812 ave 136812 max 136812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136812
Ave neighs/atom = 68.406
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 = 252.769319266474, Press = -15.2393514019946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -8071.505    -8071.505   -8133.3693   -8133.3693    239.42151    239.42151    23605.752    23605.752   -938.82101   -938.82101 
    7000   -8071.4004   -8071.4004   -8135.5262   -8135.5262     248.1732     248.1732    23571.812    23571.812    2284.0606    2284.0606 
Loop time of 34.6165 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.496 ns/day, 9.616 hours/ns, 28.888 timesteps/s
25.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.989     | 33.989     | 33.989     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094456   | 0.094456   | 0.094456   |   0.0 |  0.27
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.40967    | 0.40967    | 0.40967    |   0.0 |  1.18
Other   |            | 0.1234     |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136828 ave 136828 max 136828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136828
Ave neighs/atom = 68.414
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 = 251.638617556053, Press = 19.3541891509696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8071.4004   -8071.4004   -8135.5262   -8135.5262     248.1732     248.1732    23571.812    23571.812    2284.0606    2284.0606 
    8000   -8072.2826   -8072.2826    -8137.614    -8137.614    252.83905    252.83905    23606.454    23606.454   -1089.8617   -1089.8617 
Loop time of 33.3383 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.592 ns/day, 9.261 hours/ns, 29.996 timesteps/s
26.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.645     | 32.645     | 32.645     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1152     | 0.1152     | 0.1152     |   0.0 |  0.35
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.47535    | 0.47535    | 0.47535    |   0.0 |  1.43
Other   |            | 0.1025     |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136695 ave 136695 max 136695 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136695
Ave neighs/atom = 68.3475
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 = 252.079226198195, Press = 6.1908941592642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8072.2826   -8072.2826    -8137.614    -8137.614    252.83905    252.83905    23606.454    23606.454   -1089.8617   -1089.8617 
    9000   -8068.7447   -8068.7447   -8137.5217   -8137.5217    266.17446    266.17446    23581.487    23581.487    1451.5157    1451.5157 
Loop time of 37.7308 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.290 ns/day, 10.481 hours/ns, 26.504 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.165     | 37.165     | 37.165     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12598    | 0.12598    | 0.12598    |   0.0 |  0.33
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.39621    | 0.39621    | 0.39621    |   0.0 |  1.05
Other   |            | 0.04401    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136728 ave 136728 max 136728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136728
Ave neighs/atom = 68.364
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 = 252.347783716225, Press = -3.51545700183025
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8068.7447   -8068.7447   -8137.5217   -8137.5217    266.17446    266.17446    23581.487    23581.487    1451.5157    1451.5157 
   10000   -8071.5159   -8071.5159   -8136.0936   -8136.0936    249.92228    249.92228    23600.302    23600.302   -389.35058   -389.35058 
Loop time of 37.0395 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.333 ns/day, 10.289 hours/ns, 26.998 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.49      | 36.49      | 36.49      |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06539    | 0.06539    | 0.06539    |   0.0 |  0.18
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.47062    | 0.47062    | 0.47062    |   0.0 |  1.27
Other   |            | 0.01349    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136766 ave 136766 max 136766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136766
Ave neighs/atom = 68.383
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 = 252.458609777193, Press = 7.88608608254525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8071.5159   -8071.5159   -8136.0936   -8136.0936    249.92228    249.92228    23600.302    23600.302   -389.35058   -389.35058 
   11000   -8070.9143   -8070.9143   -8134.9259   -8134.9259     247.7313     247.7313    23594.478    23594.478   -60.808294   -60.808294 
Loop time of 37.1897 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.323 ns/day, 10.330 hours/ns, 26.889 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.675     | 36.675     | 36.675     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063615   | 0.063615   | 0.063615   |   0.0 |  0.17
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.38721    | 0.38721    | 0.38721    |   0.0 |  1.04
Other   |            | 0.06408    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5453 ave 5453 max 5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136817 ave 136817 max 136817 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136817
Ave neighs/atom = 68.4085
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 = 252.662877478585, Press = -1.54452073757309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8070.9143   -8070.9143   -8134.9259   -8134.9259     247.7313     247.7313    23594.478    23594.478   -60.808294   -60.808294 
   12000   -8071.6684   -8071.6684   -8136.4811   -8136.4811      250.832      250.832    23598.095    23598.095   -196.55073   -196.55073 
Loop time of 35.4503 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.437 ns/day, 9.847 hours/ns, 28.209 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.014     | 35.014     | 35.014     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035355   | 0.035355   | 0.035355   |   0.0 |  0.10
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.33732    | 0.33732    | 0.33732    |   0.0 |  0.95
Other   |            | 0.06369    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136867 ave 136867 max 136867 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136867
Ave neighs/atom = 68.4335
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 = 252.533339486892, Press = 5.58605119734094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8071.6684   -8071.6684   -8136.4811   -8136.4811      250.832      250.832    23598.095    23598.095   -196.55073   -196.55073 
   13000   -8069.7556   -8069.7556   -8137.2513   -8137.2513    261.21533    261.21533    23593.783    23593.783    234.23842    234.23842 
Loop time of 33.9558 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.544 ns/day, 9.432 hours/ns, 29.450 timesteps/s
26.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.246     | 33.246     | 33.246     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17483    | 0.17483    | 0.17483    |   0.0 |  0.51
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.52169    | 0.52169    | 0.52169    |   0.0 |  1.54
Other   |            | 0.01326    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5450 ave 5450 max 5450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136836 ave 136836 max 136836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136836
Ave neighs/atom = 68.418
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 = 252.789157860714, Press = -3.29402554508881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8069.7556   -8069.7556   -8137.2513   -8137.2513    261.21533    261.21533    23593.783    23593.783    234.23842    234.23842 
   14000   -8071.0053   -8071.0053   -8137.8941   -8137.8941    258.86673    258.86673    23574.162    23574.162    1888.6484    1888.6484 
Loop time of 34.1142 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.533 ns/day, 9.476 hours/ns, 29.313 timesteps/s
26.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.646     | 33.646     | 33.646     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19504    | 0.19504    | 0.19504    |   0.0 |  0.57
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.26006    | 0.26006    | 0.26006    |   0.0 |  0.76
Other   |            | 0.01336    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5462 ave 5462 max 5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136819 ave 136819 max 136819 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136819
Ave neighs/atom = 68.4095
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 = 252.776991534689, Press = 8.68053864672593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8071.0053   -8071.0053   -8137.8941   -8137.8941    258.86673    258.86673    23574.162    23574.162    1888.6484    1888.6484 
   15000   -8071.2272   -8071.2272   -8135.7307   -8135.7307    249.63498    249.63498    23628.448    23628.448   -2992.9728   -2992.9728 
Loop time of 37.8289 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.284 ns/day, 10.508 hours/ns, 26.435 timesteps/s
24.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.408     | 37.408     | 37.408     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075914   | 0.075914   | 0.075914   |   0.0 |  0.20
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.33153    | 0.33153    | 0.33153    |   0.0 |  0.88
Other   |            | 0.01391    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5465 ave 5465 max 5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136717 ave 136717 max 136717 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136717
Ave neighs/atom = 68.3585
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 = 252.878690323779, Press = -2.97626501175246
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8071.2272   -8071.2272   -8135.7307   -8135.7307    249.63498    249.63498    23628.448    23628.448   -2992.9728   -2992.9728 
   16000   -8070.6426   -8070.6426   -8134.6864   -8134.6864    247.85615    247.85615    23571.267    23571.267    2071.1002    2071.1002 
Loop time of 35.1784 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.456 ns/day, 9.772 hours/ns, 28.427 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.861     | 34.861     | 34.861     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093995   | 0.093995   | 0.093995   |   0.0 |  0.27
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17984    | 0.17984    | 0.17984    |   0.0 |  0.51
Other   |            | 0.0432     |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5431 ave 5431 max 5431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136774 ave 136774 max 136774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136774
Ave neighs/atom = 68.387
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 = 252.884909148696, Press = 2.02892191753909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8070.6426   -8070.6426   -8134.6864   -8134.6864    247.85615    247.85615    23571.267    23571.267    2071.1002    2071.1002 
   17000   -8078.0245   -8078.0245    -8139.102    -8139.102    236.37609    236.37609    23600.508    23600.508   -863.25404   -863.25404 
Loop time of 32.8321 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.632 ns/day, 9.120 hours/ns, 30.458 timesteps/s
27.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.403     | 32.403     | 32.403     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16505    | 0.16505    | 0.16505    |   0.0 |  0.50
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.22095    | 0.22095    | 0.22095    |   0.0 |  0.67
Other   |            | 0.04325    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5465 ave 5465 max 5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136849 ave 136849 max 136849 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136849
Ave neighs/atom = 68.4245
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 = 252.742335094369, Press = 1.78332139286107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8078.0245   -8078.0245    -8139.102    -8139.102    236.37609    236.37609    23600.508    23600.508   -863.25404   -863.25404 
   18000   -8071.5091   -8071.5091    -8132.892    -8132.892     237.5584     237.5584    23596.264    23596.264   -43.204424   -43.204424 
Loop time of 31.4975 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.743 ns/day, 8.749 hours/ns, 31.749 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.681     | 30.681     | 30.681     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22663    | 0.22663    | 0.22663    |   0.0 |  0.72
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.55335    | 0.55335    | 0.55335    |   0.0 |  1.76
Other   |            | 0.03669    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5456 ave 5456 max 5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136722 ave 136722 max 136722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136722
Ave neighs/atom = 68.361
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 = 252.606054206822, Press = -1.14478448235078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8071.5091   -8071.5091    -8132.892    -8132.892     237.5584     237.5584    23596.264    23596.264   -43.204424   -43.204424 
   19000   -8072.1793   -8072.1793   -8135.5441   -8135.5441    245.22822    245.22822    23573.059    23573.059     2063.784     2063.784 
Loop time of 29.8196 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.897 ns/day, 8.283 hours/ns, 33.535 timesteps/s
29.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.452     | 29.452     | 29.452     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094386   | 0.094386   | 0.094386   |   0.0 |  0.32
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.23971    | 0.23971    | 0.23971    |   0.0 |  0.80
Other   |            | 0.03332    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5462 ave 5462 max 5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136918 ave 136918 max 136918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136918
Ave neighs/atom = 68.459
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 = 252.633718610557, Press = 4.01777114633692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8072.1793   -8072.1793   -8135.5441   -8135.5441    245.22822    245.22822    23573.059    23573.059     2063.784     2063.784 
   20000   -8070.8314   -8070.8314   -8138.3956   -8138.3956    261.48037    261.48037    23655.585    23655.585   -5373.0793   -5373.0793 
Loop time of 29.3248 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.946 ns/day, 8.146 hours/ns, 34.101 timesteps/s
30.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.837     | 28.837     | 28.837     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054557   | 0.054557   | 0.054557   |   0.0 |  0.19
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.36985    | 0.36985    | 0.36985    |   0.0 |  1.26
Other   |            | 0.06343    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136838 ave 136838 max 136838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136838
Ave neighs/atom = 68.419
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 = 252.643064768909, Press = -0.16149180164098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8070.8314   -8070.8314   -8138.3956   -8138.3956    261.48037    261.48037    23655.585    23655.585   -5373.0793   -5373.0793 
   21000   -8071.0439   -8071.0439   -8139.0691   -8139.0691    263.26456    263.26456    23557.849    23557.849    3571.1688    3571.1688 
Loop time of 28.5201 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.029 ns/day, 7.922 hours/ns, 35.063 timesteps/s
32.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.175     | 28.175     | 28.175     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038066   | 0.038066   | 0.038066   |   0.0 |  0.13
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.24361    | 0.24361    | 0.24361    |   0.0 |  0.85
Other   |            | 0.06367    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136665 ave 136665 max 136665 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136665
Ave neighs/atom = 68.3325
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 = 252.646813888385, Press = 0.203967322205588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8071.0439   -8071.0439   -8139.0691   -8139.0691    263.26456    263.26456    23557.849    23557.849    3571.1688    3571.1688 
   22000   -8068.9715   -8068.9715   -8136.0584   -8136.0584    259.63322    259.63322    23607.401    23607.401    -1073.489    -1073.489 
Loop time of 30.4741 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.835 ns/day, 8.465 hours/ns, 32.815 timesteps/s
30.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.024     | 30.024     | 30.024     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15723    | 0.15723    | 0.15723    |   0.0 |  0.52
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23909    | 0.23909    | 0.23909    |   0.0 |  0.78
Other   |            | 0.05355    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5466 ave 5466 max 5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136752 ave 136752 max 136752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136752
Ave neighs/atom = 68.376
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 = 252.603347622771, Press = 3.19506000613601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8068.9715   -8068.9715   -8136.0584   -8136.0584    259.63322    259.63322    23607.401    23607.401    -1073.489    -1073.489 
   23000   -8071.1882   -8071.1882   -8137.3534   -8137.3534    256.06616    256.06616    23594.651    23594.651   -16.293169   -16.293169 
Loop time of 29.4413 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.935 ns/day, 8.178 hours/ns, 33.966 timesteps/s
30.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.9       | 28.9       | 28.9       |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18494    | 0.18494    | 0.18494    |   0.0 |  0.63
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.34281    | 0.34281    | 0.34281    |   0.0 |  1.16
Other   |            | 0.01326    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5453 ave 5453 max 5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136770 ave 136770 max 136770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136770
Ave neighs/atom = 68.385
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 = 252.749828079185, Press = -1.65476950650523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8071.1882   -8071.1882   -8137.3534   -8137.3534    256.06616    256.06616    23594.651    23594.651   -16.293169   -16.293169 
   24000   -8069.1446   -8069.1446   -8134.8591   -8134.8591    254.32157    254.32157    23589.935    23589.935    488.50688    488.50688 
Loop time of 28.1653 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.068 ns/day, 7.824 hours/ns, 35.505 timesteps/s
31.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.604     | 27.604     | 27.604     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11406    | 0.11406    | 0.11406    |   0.0 |  0.40
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.41378    | 0.41378    | 0.41378    |   0.0 |  1.47
Other   |            | 0.033      |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5458 ave 5458 max 5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136732 ave 136732 max 136732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136732
Ave neighs/atom = 68.366
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 = 252.817371331476, Press = 2.37220087576648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8069.1446   -8069.1446   -8134.8591   -8134.8591    254.32157    254.32157    23589.935    23589.935    488.50688    488.50688 
   25000   -8073.0024   -8073.0024   -8137.1508   -8137.1508      248.261      248.261    23607.906    23607.906   -1299.8698   -1299.8698 
Loop time of 27.9698 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.089 ns/day, 7.769 hours/ns, 35.753 timesteps/s
31.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.553     | 27.553     | 27.553     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084194   | 0.084194   | 0.084194   |   0.0 |  0.30
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.31952    | 0.31952    | 0.31952    |   0.0 |  1.14
Other   |            | 0.01285    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5457 ave 5457 max 5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136798 ave 136798 max 136798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136798
Ave neighs/atom = 68.399
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 = 252.795317779522, Press = -0.491802862440011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8073.0024   -8073.0024   -8137.1508   -8137.1508      248.261      248.261    23607.906    23607.906   -1299.8698   -1299.8698 
   26000   -8070.0756   -8070.0756    -8135.877    -8135.877    254.65813    254.65813    23567.297    23567.297    2640.1837    2640.1837 
Loop time of 27.3527 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.159 ns/day, 7.598 hours/ns, 36.559 timesteps/s
32.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.805     | 26.805     | 26.805     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18416    | 0.18416    | 0.18416    |   0.0 |  0.67
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.34999    | 0.34999    | 0.34999    |   0.0 |  1.28
Other   |            | 0.01315    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5443 ave 5443 max 5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136704 ave 136704 max 136704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136704
Ave neighs/atom = 68.352
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 = 252.782524494753, Press = 2.05459867445604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8070.0756   -8070.0756    -8135.877    -8135.877    254.65813    254.65813    23567.297    23567.297    2640.1837    2640.1837 
   27000   -8072.9916   -8072.9916   -8138.1894   -8138.1894    252.32243    252.32243    23632.412    23632.412   -3554.5088   -3554.5088 
Loop time of 26.3588 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.278 ns/day, 7.322 hours/ns, 37.938 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.861     | 25.861     | 25.861     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10425    | 0.10425    | 0.10425    |   0.0 |  0.40
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.34056    | 0.34056    | 0.34056    |   0.0 |  1.29
Other   |            | 0.0534     |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5437 ave 5437 max 5437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136904 ave 136904 max 136904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136904
Ave neighs/atom = 68.452
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 = 252.73619705425, Press = 1.59495407970039
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8072.9916   -8072.9916   -8138.1894   -8138.1894    252.32243    252.32243    23632.412    23632.412   -3554.5088   -3554.5088 
   28000   -8067.8148   -8067.8148   -8137.7594   -8137.7594    270.69293    270.69293    23577.038    23577.038    1915.7978    1915.7978 
Loop time of 26.3517 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.279 ns/day, 7.320 hours/ns, 37.948 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.017     | 26.017     | 26.017     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10418    | 0.10418    | 0.10418    |   0.0 |  0.40
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.21705    | 0.21705    | 0.21705    |   0.0 |  0.82
Other   |            | 0.01319    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5462 ave 5462 max 5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136644 ave 136644 max 136644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136644
Ave neighs/atom = 68.322
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 = 252.820049843301, Press = -0.791279076489534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8067.8148   -8067.8148   -8137.7594   -8137.7594    270.69293    270.69293    23577.038    23577.038    1915.7978    1915.7978 
   29000    -8071.237    -8071.237   -8136.2367   -8136.2367    251.55553    251.55553    23590.724    23590.724    465.68671    465.68671 
Loop time of 26.4372 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.268 ns/day, 7.344 hours/ns, 37.825 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.099     | 26.099     | 26.099     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094791   | 0.094791   | 0.094791   |   0.0 |  0.36
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.20962    | 0.20962    | 0.20962    |   0.0 |  0.79
Other   |            | 0.03367    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136768 ave 136768 max 136768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136768
Ave neighs/atom = 68.384
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 = 252.88197601478, Press = 2.3001844935204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -8071.237    -8071.237   -8136.2367   -8136.2367    251.55553    251.55553    23590.724    23590.724    465.68671    465.68671 
   30000   -8072.7395   -8072.7395   -8138.3183   -8138.3183    253.79667    253.79667    23599.113    23599.113   -307.28292   -307.28292 
Loop time of 29.695 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.910 ns/day, 8.249 hours/ns, 33.676 timesteps/s
30.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.256     | 29.256     | 29.256     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054475   | 0.054475   | 0.054475   |   0.0 |  0.18
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.32104    | 0.32104    | 0.32104    |   0.0 |  1.08
Other   |            | 0.06306    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5459 ave 5459 max 5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136797 ave 136797 max 136797 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136797
Ave neighs/atom = 68.3985
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 = 252.965204661331, Press = 0.375117879478294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8072.7395   -8072.7395   -8138.3183   -8138.3183    253.79667    253.79667    23599.113    23599.113   -307.28292   -307.28292 
   31000   -8069.7873   -8069.7873   -8137.1846   -8137.1846    260.83456    260.83456    23590.071    23590.071    548.02319    548.02319 
Loop time of 28.0339 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.082 ns/day, 7.787 hours/ns, 35.671 timesteps/s
32.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.559     | 27.559     | 27.559     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16631    | 0.16631    | 0.16631    |   0.0 |  0.59
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27479    | 0.27479    | 0.27479    |   0.0 |  0.98
Other   |            | 0.03354    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5470 ave 5470 max 5470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136644 ave 136644 max 136644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136644
Ave neighs/atom = 68.322
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 = 252.902861338825, Press = 0.737987263832068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8069.7873   -8069.7873   -8137.1846   -8137.1846    260.83456    260.83456    23590.071    23590.071    548.02319    548.02319 
   32000   -8072.1269   -8072.1269   -8139.3177   -8139.3177     260.0352     260.0352    23600.747    23600.747   -607.32576   -607.32576 
Loop time of 28.8124 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.999 ns/day, 8.003 hours/ns, 34.707 timesteps/s
30.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.446     | 28.446     | 28.446     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074414   | 0.074414   | 0.074414   |   0.0 |  0.26
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.27936    | 0.27936    | 0.27936    |   0.0 |  0.97
Other   |            | 0.01284    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5460 ave 5460 max 5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136746 ave 136746 max 136746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136746
Ave neighs/atom = 68.373
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 = 252.886165747711, Press = 0.481470242761349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8072.1269   -8072.1269   -8139.3177   -8139.3177     260.0352     260.0352    23600.747    23600.747   -607.32576   -607.32576 
   33000   -8069.3769   -8069.3769     -8137.27     -8137.27    262.75322    262.75322    23593.921    23593.921    193.07101    193.07101 
Loop time of 27.9929 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.086 ns/day, 7.776 hours/ns, 35.723 timesteps/s
31.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.535     | 27.535     | 27.535     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1952     | 0.1952     | 0.1952     |   0.0 |  0.70
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.20903    | 0.20903    | 0.20903    |   0.0 |  0.75
Other   |            | 0.05371    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5455 ave 5455 max 5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136678 ave 136678 max 136678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136678
Ave neighs/atom = 68.339
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 = 252.900201426279, Press = 0.331806444594372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8069.3769   -8069.3769     -8137.27     -8137.27    262.75322    262.75322    23593.921    23593.921    193.07101    193.07101 
   34000   -8069.8745   -8069.8745   -8137.5597   -8137.5597     261.9488     261.9488    23593.564    23593.564    64.791832    64.791832 
Loop time of 27.4643 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.146 ns/day, 7.629 hours/ns, 36.411 timesteps/s
31.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.857     | 26.857     | 26.857     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10436    | 0.10436    | 0.10436    |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43996    | 0.43996    | 0.43996    |   0.0 |  1.60
Other   |            | 0.06294    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5455 ave 5455 max 5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136792 ave 136792 max 136792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136792
Ave neighs/atom = 68.396
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 = 252.938905292521, Press = 0.841746665601364
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8069.8745   -8069.8745   -8137.5597   -8137.5597     261.9488     261.9488    23593.564    23593.564    64.791832    64.791832 
   35000   -8070.6443   -8070.6443   -8139.0073   -8139.0073    264.57184    264.57184    23601.804    23601.804   -615.06003   -615.06003 
Loop time of 29.2315 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.956 ns/day, 8.120 hours/ns, 34.210 timesteps/s
30.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.805     | 28.805     | 28.805     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09417    | 0.09417    | 0.09417    |   0.0 |  0.32
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24892    | 0.24892    | 0.24892    |   0.0 |  0.85
Other   |            | 0.0829     |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136776 ave 136776 max 136776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136776
Ave neighs/atom = 68.388
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 = 253.026890669761, Press = 0.666223537743832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8070.6443   -8070.6443   -8139.0073   -8139.0073    264.57184    264.57184    23601.804    23601.804   -615.06003   -615.06003 
   36000   -8071.3619   -8071.3619   -8137.5966   -8137.5966    256.33524    256.33524    23591.748    23591.748    73.413319    73.413319 
Loop time of 32.4162 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.665 ns/day, 9.004 hours/ns, 30.849 timesteps/s
28.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.979     | 31.979     | 31.979     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13419    | 0.13419    | 0.13419    |   0.0 |  0.41
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28948    | 0.28948    | 0.28948    |   0.0 |  0.89
Other   |            | 0.01358    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136671 ave 136671 max 136671 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136671
Ave neighs/atom = 68.3355
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 = 253.072820465785, Press = -0.209626357922694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8071.3619   -8071.3619   -8137.5966   -8137.5966    256.33524    256.33524    23591.748    23591.748    73.413319    73.413319 
   37000   -8072.0094   -8072.0094   -8135.9568   -8135.9568     247.4833     247.4833    23590.724    23590.724    369.57392    369.57392 
Loop time of 31.0522 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.782 ns/day, 8.626 hours/ns, 32.204 timesteps/s
29.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.632     | 30.632     | 30.632     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075528   | 0.075528   | 0.075528   |   0.0 |  0.24
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.28091    | 0.28091    | 0.28091    |   0.0 |  0.90
Other   |            | 0.06366    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5442 ave 5442 max 5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136800 ave 136800 max 136800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136800
Ave neighs/atom = 68.4
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 = 253.122044700866, Press = 1.64147225847342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8072.0094   -8072.0094   -8135.9568   -8135.9568     247.4833     247.4833    23590.724    23590.724    369.57392    369.57392 
   38000   -8068.4895   -8068.4895   -8135.3164   -8135.3164    258.62717    258.62717    23616.142    23616.142    -1706.295    -1706.295 
Loop time of 32.39 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.667 ns/day, 8.997 hours/ns, 30.874 timesteps/s
28.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.886     | 31.886     | 31.886     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14592    | 0.14592    | 0.14592    |   0.0 |  0.45
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.29283    | 0.29283    | 0.29283    |   0.0 |  0.90
Other   |            | 0.06511    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5456 ave 5456 max 5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136766 ave 136766 max 136766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136766
Ave neighs/atom = 68.383
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 = 253.132689015991, Press = -1.28784793576503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8068.4895   -8068.4895   -8135.3164   -8135.3164    258.62717    258.62717    23616.142    23616.142    -1706.295    -1706.295 
   39000   -8072.5121   -8072.5121   -8138.4359   -8138.4359    255.13201    255.13201    23563.036    23563.036    2861.0712    2861.0712 
Loop time of 30.9899 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.788 ns/day, 8.608 hours/ns, 32.269 timesteps/s
28.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.53      | 30.53      | 30.53      |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084712   | 0.084712   | 0.084712   |   0.0 |  0.27
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.34108    | 0.34108    | 0.34108    |   0.0 |  1.10
Other   |            | 0.03365    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136818 ave 136818 max 136818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136818
Ave neighs/atom = 68.409
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 = 253.185243631818, Press = 0.916399643151339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8072.5121   -8072.5121   -8138.4359   -8138.4359    255.13201    255.13201    23563.036    23563.036    2861.0712    2861.0712 
   40000     -8069.04     -8069.04   -8137.9916   -8137.9916     266.8499     266.8499    23621.527    23621.527   -2345.7663   -2345.7663 
Loop time of 32.3118 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.674 ns/day, 8.976 hours/ns, 30.948 timesteps/s
27.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.755     | 31.755     | 31.755     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1546     | 0.1546     | 0.1546     |   0.0 |  0.48
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32942    | 0.32942    | 0.32942    |   0.0 |  1.02
Other   |            | 0.07303    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5459 ave 5459 max 5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136838 ave 136838 max 136838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136838
Ave neighs/atom = 68.419
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 = 253.238127137236, Press = 0.606871102711629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000     -8069.04     -8069.04   -8137.9916   -8137.9916     266.8499     266.8499    23621.527    23621.527   -2345.7663   -2345.7663 
   41000   -8070.2132   -8070.2132     -8136.33     -8136.33    255.87883    255.87883    23589.412    23589.412    531.20741    531.20741 
Loop time of 29.3013 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.949 ns/day, 8.139 hours/ns, 34.128 timesteps/s
30.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.804     | 28.804     | 28.804     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054072   | 0.054072   | 0.054072   |   0.0 |  0.18
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.35994    | 0.35994    | 0.35994    |   0.0 |  1.23
Other   |            | 0.08335    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5457 ave 5457 max 5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136743 ave 136743 max 136743 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136743
Ave neighs/atom = 68.3715
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
23594.6569151498

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0