# 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 2.882650256156921*${_u_distance}
variable latticeconst_converted equal 2.882650256156921*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88265025615692
Lattice spacing in x,y,z = 2.88265 2.88265 2.88265
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.8265 28.8265 28.8265)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00028801 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23953.8795587494    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23953.8795587494/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23953.8795587494/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23953.8795587494/(1*1*${_u_distance})
variable      V0_metal equal 23953.8795587494/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23953.8795587494*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23953.8795587494 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.65905
  ghost atom cutoff = 8.65905
  binsize = 4.32953, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.65905
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7689.3757   -7689.3757   -7759.9552   -7759.9552       273.15       273.15     23953.88     23953.88    3147.1618    3147.1618 
    1000   -7617.9652   -7617.9652   -7689.6758   -7689.6758    277.52742    277.52742    24178.247    24178.247   -2223.8909   -2223.8909 
Loop time of 14.3386 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.026 ns/day, 3.983 hours/ns, 69.742 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.052     | 14.052     | 14.052     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088519   | 0.088519   | 0.088519   |   0.0 |  0.62
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.18058    | 0.18058    | 0.18058    |   0.0 |  1.26
Other   |            | 0.01716    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516000 ave 516000 max 516000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516000
Ave neighs/atom = 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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7617.9652   -7617.9652   -7689.6758   -7689.6758    277.52742    277.52742    24178.247    24178.247   -2223.8909   -2223.8909 
    2000   -7616.1615   -7616.1615   -7686.6649   -7686.6649    272.85555    272.85555    24173.161    24173.161   -1349.7328   -1349.7328 
Loop time of 14.0993 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.128 ns/day, 3.916 hours/ns, 70.925 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.869     | 13.869     | 13.869     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04622    | 0.04622    | 0.04622    |   0.0 |  0.33
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.15107    | 0.15107    | 0.15107    |   0.0 |  1.07
Other   |            | 0.0326     |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6068 ave 6068 max 6068 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:  468710 ave 468710 max 468710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468710
Ave neighs/atom = 234.355
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) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7616.1615   -7616.1615   -7686.6649   -7686.6649    272.85555    272.85555    24173.161    24173.161   -1349.7328   -1349.7328 
    3000    -7620.027    -7620.027   -7690.3013   -7690.3013    271.96872    271.96872    24132.177    24132.177    918.88445    918.88445 
Loop time of 14.1788 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.094 ns/day, 3.939 hours/ns, 70.528 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.944     | 13.944     | 13.944     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055782   | 0.055782   | 0.055782   |   0.0 |  0.39
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.16619    | 0.16619    | 0.16619    |   0.0 |  1.17
Other   |            | 0.0125     |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6047 ave 6047 max 6047 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:  468418 ave 468418 max 468418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468418
Ave neighs/atom = 234.209
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) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -7620.027    -7620.027   -7690.3013   -7690.3013    271.96872    271.96872    24132.177    24132.177    918.88445    918.88445 
    4000   -7615.6548   -7615.6548   -7687.2112   -7687.2112    276.93039    276.93039    24135.659    24135.659    1297.1249    1297.1249 
Loop time of 14.3345 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.027 ns/day, 3.982 hours/ns, 69.762 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.108     | 14.108     | 14.108     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035879   | 0.035879   | 0.035879   |   0.0 |  0.25
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.15852    | 0.15852    | 0.15852    |   0.0 |  1.11
Other   |            | 0.0325     |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6107 ave 6107 max 6107 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:  470350 ave 470350 max 470350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470350
Ave neighs/atom = 235.175
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) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7615.6548   -7615.6548   -7687.2112   -7687.2112    276.93039    276.93039    24135.659    24135.659    1297.1249    1297.1249 
    5000   -7620.1423   -7620.1423   -7688.2947   -7688.2947    263.75671    263.75671    24186.773    24186.773   -2589.3327   -2589.3327 
Loop time of 13.3608 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.467 ns/day, 3.711 hours/ns, 74.846 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.182     | 13.182     | 13.182     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055624   | 0.055624   | 0.055624   |   0.0 |  0.42
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.11043    | 0.11043    | 0.11043    |   0.0 |  0.83
Other   |            | 0.01251    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6092 ave 6092 max 6092 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:  469246 ave 469246 max 469246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469246
Ave neighs/atom = 234.623
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 269.510442220741, Press = 513.969815990763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7620.1423   -7620.1423   -7688.2947   -7688.2947    263.75671    263.75671    24186.773    24186.773   -2589.3327   -2589.3327 
    6000   -7617.6502   -7617.6502   -7690.8451   -7690.8451    283.27169    283.27169    24141.846    24141.846    371.89157    371.89157 
Loop time of 13.5694 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.367 ns/day, 3.769 hours/ns, 73.695 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.379     | 13.379     | 13.379     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03583    | 0.03583    | 0.03583    |   0.0 |  0.26
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14269    | 0.14269    | 0.14269    |   0.0 |  1.05
Other   |            | 0.01232    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6084 ave 6084 max 6084 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:  467258 ave 467258 max 467258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467258
Ave neighs/atom = 233.629
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 = 272.812133105129, Press = 12.3306270465358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7617.6502   -7617.6502   -7690.8451   -7690.8451    283.27169    283.27169    24141.846    24141.846    371.89157    371.89157 
    7000   -7618.6836   -7618.6836     -7689.14     -7689.14    272.67346    272.67346    24139.123    24139.123    668.43725    668.43725 
Loop time of 12.936 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.679 ns/day, 3.593 hours/ns, 77.304 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.755     | 12.755     | 12.755     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066294   | 0.066294   | 0.066294   |   0.0 |  0.51
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1025     | 0.1025     | 0.1025     |   0.0 |  0.79
Other   |            | 0.01239    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6100 ave 6100 max 6100 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:  469634 ave 469634 max 469634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469634
Ave neighs/atom = 234.817
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.692906718749, Press = 29.1419040750245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7618.6836   -7618.6836     -7689.14     -7689.14    272.67346    272.67346    24139.123    24139.123    668.43725    668.43725 
    8000   -7617.9424   -7617.9424   -7688.9367   -7688.9367     274.7552     274.7552    24155.573    24155.573   -354.53479   -354.53479 
Loop time of 11.6206 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.435 ns/day, 3.228 hours/ns, 86.054 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.426     | 11.426     | 11.426     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055895   | 0.055895   | 0.055895   |   0.0 |  0.48
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10584    | 0.10584    | 0.10584    |   0.0 |  0.91
Other   |            | 0.03238    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6064 ave 6064 max 6064 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:  469502 ave 469502 max 469502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469502
Ave neighs/atom = 234.751
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 = 272.3253853938, Press = 12.2659123053526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7617.9424   -7617.9424   -7688.9367   -7688.9367     274.7552     274.7552    24155.573    24155.573   -354.53479   -354.53479 
    9000   -7615.7925   -7615.7925   -7688.0153   -7688.0153    279.50952    279.50952    24143.725    24143.725    653.72067    653.72067 
Loop time of 11.6487 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.417 ns/day, 3.236 hours/ns, 85.847 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.446     | 11.446     | 11.446     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035733   | 0.035733   | 0.035733   |   0.0 |  0.31
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14334    | 0.14334    | 0.14334    |   0.0 |  1.23
Other   |            | 0.02347    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6120 ave 6120 max 6120 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:  468640 ave 468640 max 468640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468640
Ave neighs/atom = 234.32
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 = 272.52372521401, Press = 8.06164747011913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7615.7925   -7615.7925   -7688.0153   -7688.0153    279.50952    279.50952    24143.725    24143.725    653.72067    653.72067 
   10000   -7618.5988   -7618.5988   -7687.7434   -7687.7434    267.59679    267.59679    24141.406    24141.406    682.63929    682.63929 
Loop time of 13.2597 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.516 ns/day, 3.683 hours/ns, 75.416 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.089     | 13.089     | 13.089     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035665   | 0.035665   | 0.035665   |   0.0 |  0.27
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.12271    | 0.12271    | 0.12271    |   0.0 |  0.93
Other   |            | 0.01238    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6075 ave 6075 max 6075 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:  469036 ave 469036 max 469036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469036
Ave neighs/atom = 234.518
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 = 272.84773400893, Press = 10.9288438427029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7618.5988   -7618.5988   -7687.7434   -7687.7434    267.59679    267.59679    24141.406    24141.406    682.63929    682.63929 
   11000   -7616.7645   -7616.7645   -7688.2239   -7688.2239    276.55516    276.55516    24154.134    24154.134   -108.57988   -108.57988 
Loop time of 12.791 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.755 ns/day, 3.553 hours/ns, 78.180 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.47      | 12.47      | 12.47      |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12622    | 0.12622    | 0.12622    |   0.0 |  0.99
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.16265    | 0.16265    | 0.16265    |   0.0 |  1.27
Other   |            | 0.03249    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6137 ave 6137 max 6137 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:  469770 ave 469770 max 469770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469770
Ave neighs/atom = 234.885
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.161094486397, Press = 12.5960838218371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7616.7645   -7616.7645   -7688.2239   -7688.2239    276.55516    276.55516    24154.134    24154.134   -108.57988   -108.57988 
   12000   -7616.1184   -7616.1184   -7685.8121   -7685.8121    269.72184    269.72184    24184.911    24184.911   -1983.2037   -1983.2037 
Loop time of 12.4631 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.932 ns/day, 3.462 hours/ns, 80.237 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.237     | 12.237     | 12.237     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05578    | 0.05578    | 0.05578    |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.13783    | 0.13783    | 0.13783    |   0.0 |  1.11
Other   |            | 0.03226    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6111 ave 6111 max 6111 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:  468320 ave 468320 max 468320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468320
Ave neighs/atom = 234.16
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 = 272.98476106705, Press = 3.83494739251287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7616.1184   -7616.1184   -7685.8121   -7685.8121    269.72184    269.72184    24184.911    24184.911   -1983.2037   -1983.2037 
   13000   -7619.0805   -7619.0805   -7688.9005   -7688.9005    270.21071    270.21071    24120.349    24120.349    2096.7946    2096.7946 
Loop time of 11.8028 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.320 ns/day, 3.279 hours/ns, 84.726 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.575     | 11.575     | 11.575     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05573    | 0.05573    | 0.05573    |   0.0 |  0.47
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.15889    | 0.15889    | 0.15889    |   0.0 |  1.35
Other   |            | 0.01288    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6080 ave 6080 max 6080 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:  466418 ave 466418 max 466418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 466418
Ave neighs/atom = 233.209
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.043674596526, Press = -3.1069381618846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7619.0805   -7619.0805   -7688.9005   -7688.9005    270.21071    270.21071    24120.349    24120.349    2096.7946    2096.7946 
   14000   -7617.2572   -7617.2572   -7686.2224   -7686.2224    266.90249    266.90249    24137.247    24137.247    1122.5402    1122.5402 
Loop time of 10.459 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.261 ns/day, 2.905 hours/ns, 95.611 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.327     | 10.327     | 10.327     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036014   | 0.036014   | 0.036014   |   0.0 |  0.34
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.083678   | 0.083678   | 0.083678   |   0.0 |  0.80
Other   |            | 0.01261    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6074 ave 6074 max 6074 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:  470092 ave 470092 max 470092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470092
Ave neighs/atom = 235.046
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 = 272.881552715586, Press = 12.0059465413702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7617.2572   -7617.2572   -7686.2224   -7686.2224    266.90249    266.90249    24137.247    24137.247    1122.5402    1122.5402 
   15000   -7618.3264   -7618.3264   -7687.7657   -7687.7657    268.73714    268.73714    24163.959    24163.959   -851.20726   -851.20726 
Loop time of 9.8827 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.743 ns/day, 2.745 hours/ns, 101.187 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7296     | 9.7296     | 9.7296     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035907   | 0.035907   | 0.035907   |   0.0 |  0.36
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.10492    | 0.10492    | 0.10492    |   0.0 |  1.06
Other   |            | 0.01221    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6115 ave 6115 max 6115 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:  469744 ave 469744 max 469744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469744
Ave neighs/atom = 234.872
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 = 272.856344830864, Press = 4.49065172131047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7618.3264   -7618.3264   -7687.7657   -7687.7657    268.73714    268.73714    24163.959    24163.959   -851.20726   -851.20726 
   16000   -7615.8003   -7615.8003   -7687.3802   -7687.3802    277.02166    277.02166    24151.047    24151.047    224.59152    224.59152 
Loop time of 14.7217 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.869 ns/day, 4.089 hours/ns, 67.927 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.55      | 14.55      | 14.55      |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035737   | 0.035737   | 0.035737   |   0.0 |  0.24
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12334    | 0.12334    | 0.12334    |   0.0 |  0.84
Other   |            | 0.01261    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6061 ave 6061 max 6061 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:  468190 ave 468190 max 468190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468190
Ave neighs/atom = 234.095
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 = 272.895080138787, Press = 1.42072369497206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7615.8003   -7615.8003   -7687.3802   -7687.3802    277.02166    277.02166    24151.047    24151.047    224.59152    224.59152 
   17000   -7616.0712   -7616.0712   -7687.7102   -7687.7102     277.2502     277.2502    24140.409    24140.409     806.4914     806.4914 
Loop time of 12.229 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.065 ns/day, 3.397 hours/ns, 81.773 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.039     | 12.039     | 12.039     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055779   | 0.055779   | 0.055779   |   0.0 |  0.46
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12234    | 0.12234    | 0.12234    |   0.0 |  1.00
Other   |            | 0.01228    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6065 ave 6065 max 6065 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:  468694 ave 468694 max 468694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468694
Ave neighs/atom = 234.347
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.986937392567, Press = 6.01983831303107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7616.0712   -7616.0712   -7687.7102   -7687.7102     277.2502     277.2502    24140.409    24140.409     806.4914     806.4914 
   18000   -7618.9247   -7618.9247   -7688.9057   -7688.9057    270.83364    270.83364    24170.574    24170.574   -1551.0116   -1551.0116 
Loop time of 12.411 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.962 ns/day, 3.447 hours/ns, 80.574 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.209     | 12.209     | 12.209     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06604    | 0.06604    | 0.06604    |   0.0 |  0.53
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12328    | 0.12328    | 0.12328    |   0.0 |  0.99
Other   |            | 0.01232    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6095 ave 6095 max 6095 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:  469670 ave 469670 max 469670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469670
Ave neighs/atom = 234.835
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.151903677859, Press = 5.77194202372649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7618.9247   -7618.9247   -7688.9057   -7688.9057    270.83364    270.83364    24170.574    24170.574   -1551.0116   -1551.0116 
   19000   -7615.9797   -7615.9797   -7688.3419   -7688.3419     280.0491     280.0491    24168.462    24168.462   -1196.4389   -1196.4389 
Loop time of 12.2609 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.047 ns/day, 3.406 hours/ns, 81.560 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.05      | 12.05      | 12.05      |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055441   | 0.055441   | 0.055441   |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14277    | 0.14277    | 0.14277    |   0.0 |  1.16
Other   |            | 0.01216    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6056 ave 6056 max 6056 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:  468302 ave 468302 max 468302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468302
Ave neighs/atom = 234.151
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.255558685254, Press = -1.27984496438345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7615.9797   -7615.9797   -7688.3419   -7688.3419     280.0491     280.0491    24168.462    24168.462   -1196.4389   -1196.4389 
   20000   -7615.9883   -7615.9883   -7687.0215   -7687.0215    274.90564    274.90564    24121.412    24121.412    2180.7804    2180.7804 
Loop time of 13.6588 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.326 ns/day, 3.794 hours/ns, 73.213 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.469     | 13.469     | 13.469     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055454   | 0.055454   | 0.055454   |   0.0 |  0.41
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12218    | 0.12218    | 0.12218    |   0.0 |  0.89
Other   |            | 0.01233    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6020 ave 6020 max 6020 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:  468542 ave 468542 max 468542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468542
Ave neighs/atom = 234.271
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.233218041348, Press = 3.2038396787165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7615.9883   -7615.9883   -7687.0215   -7687.0215    274.90564    274.90564    24121.412    24121.412    2180.7804    2180.7804 
   21000   -7620.3517   -7620.3517   -7689.6535   -7689.6535    268.20485    268.20485     24154.32     24154.32   -528.21048   -528.21048 
Loop time of 11.5153 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.503 ns/day, 3.199 hours/ns, 86.841 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.25      | 11.25      | 11.25      |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096028   | 0.096028   | 0.096028   |   0.0 |  0.83
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15697    | 0.15697    | 0.15697    |   0.0 |  1.36
Other   |            | 0.01255    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6088 ave 6088 max 6088 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:  470644 ave 470644 max 470644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470644
Ave neighs/atom = 235.322
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 = 273.181068516813, Press = 6.35204873205293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7620.3517   -7620.3517   -7689.6535   -7689.6535    268.20485    268.20485     24154.32     24154.32   -528.21048   -528.21048 
   22000   -7616.7724   -7616.7724   -7687.4121   -7687.4121    273.38304    273.38304    24180.723    24180.723   -1954.5609   -1954.5609 
Loop time of 11.5591 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.475 ns/day, 3.211 hours/ns, 86.512 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.347     | 11.347     | 11.347     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055896   | 0.055896   | 0.055896   |   0.0 |  0.48
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14348    | 0.14348    | 0.14348    |   0.0 |  1.24
Other   |            | 0.01253    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6105 ave 6105 max 6105 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:  469524 ave 469524 max 469524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469524
Ave neighs/atom = 234.762
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.067444442007, Press = 0.823796275083423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7616.7724   -7616.7724   -7687.4121   -7687.4121    273.38304    273.38304    24180.723    24180.723   -1954.5609   -1954.5609 
   23000   -7620.8905   -7620.8905   -7690.1225   -7690.1225    267.93523    267.93523    24122.147    24122.147    1642.1072    1642.1072 
Loop time of 11.8399 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.297 ns/day, 3.289 hours/ns, 84.460 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.689     | 11.689     | 11.689     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055783   | 0.055783   | 0.055783   |   0.0 |  0.47
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.083264   | 0.083264   | 0.083264   |   0.0 |  0.70
Other   |            | 0.01224    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6036 ave 6036 max 6036 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:  467650 ave 467650 max 467650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467650
Ave neighs/atom = 233.825
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 = 272.979908932551, Press = 1.45378597916478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7620.8905   -7620.8905   -7690.1225   -7690.1225    267.93523    267.93523    24122.147    24122.147    1642.1072    1642.1072 
   24000   -7617.3192   -7617.3192    -7686.615    -7686.615    268.18207    268.18207    24145.788    24145.788    503.53479    503.53479 
Loop time of 15.441 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.596 ns/day, 4.289 hours/ns, 64.763 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.019     | 15.019     | 15.019     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096204   | 0.096204   | 0.096204   |   0.0 |  0.62
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.31343    | 0.31343    | 0.31343    |   0.0 |  2.03
Other   |            | 0.01238    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6129 ave 6129 max 6129 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:  470756 ave 470756 max 470756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470756
Ave neighs/atom = 235.378
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.948242345873, Press = 3.76134746824184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7617.3192   -7617.3192    -7686.615    -7686.615    268.18207    268.18207    24145.788    24145.788    503.53479    503.53479 
   25000   -7619.3732   -7619.3732   -7688.3581   -7688.3581    266.97878    266.97878    24159.287    24159.287   -668.67206   -668.67206 
Loop time of 16.1186 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.360 ns/day, 4.477 hours/ns, 62.040 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.787     | 15.787     | 15.787     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13596    | 0.13596    | 0.13596    |   0.0 |  0.84
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18323    | 0.18323    | 0.18323    |   0.0 |  1.14
Other   |            | 0.01231    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6062 ave 6062 max 6062 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:  469864 ave 469864 max 469864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469864
Ave neighs/atom = 234.932
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.031096958026, Press = 2.01397359848803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7619.3732   -7619.3732   -7688.3581   -7688.3581    266.97878    266.97878    24159.287    24159.287   -668.67206   -668.67206 
   26000   -7616.6969   -7616.6969   -7690.8784   -7690.8784    287.09005    287.09005    24144.889    24144.889    137.87861    137.87861 
Loop time of 15.0408 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.744 ns/day, 4.178 hours/ns, 66.486 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.79      | 14.79      | 14.79      |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035679   | 0.035679   | 0.035679   |   0.0 |  0.24
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.20287    | 0.20287    | 0.20287    |   0.0 |  1.35
Other   |            | 0.01231    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6088 ave 6088 max 6088 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:  468694 ave 468694 max 468694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468694
Ave neighs/atom = 234.347
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.071989346192, Press = 1.27595698939212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7616.6969   -7616.6969   -7690.8784   -7690.8784    287.09005    287.09005    24144.889    24144.889    137.87861    137.87861 
   27000   -7615.3962   -7615.3962   -7688.4915   -7688.4915     282.8865     282.8865    24142.266    24142.266    684.50537    684.50537 
Loop time of 14.7325 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.865 ns/day, 4.092 hours/ns, 67.877 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.361     | 14.361     | 14.361     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1159     | 0.1159     | 0.1159     |   0.0 |  0.79
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22341    | 0.22341    | 0.22341    |   0.0 |  1.52
Other   |            | 0.03242    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6119 ave 6119 max 6119 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:  469942 ave 469942 max 469942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469942
Ave neighs/atom = 234.971
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.140074805672, Press = 2.00425948521088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -7615.3962   -7615.3962   -7688.4915   -7688.4915     282.8865     282.8865    24142.266    24142.266    684.50537    684.50537 
   28000   -7617.5742   -7617.5742   -7688.4313   -7688.4313    274.22446    274.22446    24168.796    24168.796   -1317.3699   -1317.3699 
Loop time of 16.0092 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.397 ns/day, 4.447 hours/ns, 62.464 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.727     | 15.727     | 15.727     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08628    | 0.08628    | 0.08628    |   0.0 |  0.54
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.1833     | 0.1833     | 0.1833     |   0.0 |  1.14
Other   |            | 0.01235    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6078 ave 6078 max 6078 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:  469732 ave 469732 max 469732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469732
Ave neighs/atom = 234.866
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.134966965068, Press = 3.36724637167479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -7617.5742   -7617.5742   -7688.4313   -7688.4313    274.22446    274.22446    24168.796    24168.796   -1317.3699   -1317.3699 
   29000   -7616.9656   -7616.9656    -7687.308    -7687.308    272.23242    272.23242    24179.739    24179.739   -1927.2388   -1927.2388 
Loop time of 16.0776 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.374 ns/day, 4.466 hours/ns, 62.198 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.845     | 15.845     | 15.845     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055963   | 0.055963   | 0.055963   |   0.0 |  0.35
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1637     | 0.1637     | 0.1637     |   0.0 |  1.02
Other   |            | 0.01244    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6081 ave 6081 max 6081 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:  468566 ave 468566 max 468566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468566
Ave neighs/atom = 234.283
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.115605696593, Press = -1.57605857466389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -7616.9656   -7616.9656    -7687.308    -7687.308    272.23242    272.23242    24179.739    24179.739   -1927.2388   -1927.2388 
   30000    -7620.496    -7620.496   -7689.0454   -7689.0454    265.29352    265.29352     24119.57     24119.57    1906.3353    1906.3353 
Loop time of 16.0033 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.399 ns/day, 4.445 hours/ns, 62.487 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.752     | 15.752     | 15.752     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055559   | 0.055559   | 0.055559   |   0.0 |  0.35
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14317    | 0.14317    | 0.14317    |   0.0 |  0.89
Other   |            | 0.05245    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6023 ave 6023 max 6023 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:  467710 ave 467710 max 467710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467710
Ave neighs/atom = 233.855
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.04543467196, Press = 1.1562877926306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -7620.496    -7620.496   -7689.0454   -7689.0454    265.29352    265.29352     24119.57     24119.57    1906.3353    1906.3353 
   31000   -7617.3034   -7617.3034   -7687.5721   -7687.5721    271.94716    271.94716    24152.113    24152.113   -83.093961   -83.093961 
Loop time of 16.0052 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.398 ns/day, 4.446 hours/ns, 62.480 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.835     | 15.835     | 15.835     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05583    | 0.05583    | 0.05583    |   0.0 |  0.35
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10237    | 0.10237    | 0.10237    |   0.0 |  0.64
Other   |            | 0.01241    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6102 ave 6102 max 6102 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:  470972 ave 470972 max 470972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470972
Ave neighs/atom = 235.486
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.001136723299, Press = 2.44011173429948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -7617.3034   -7617.3034   -7687.5721   -7687.5721    271.94716    271.94716    24152.113    24152.113   -83.093961   -83.093961 
   32000   -7616.4133   -7616.4133   -7686.2662   -7686.2662     270.3378     270.3378    24160.717    24160.717   -427.55005   -427.55005 
Loop time of 16.1061 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.364 ns/day, 4.474 hours/ns, 62.088 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.843     | 15.843     | 15.843     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05601    | 0.05601    | 0.05601    |   0.0 |  0.35
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17367    | 0.17367    | 0.17367    |   0.0 |  1.08
Other   |            | 0.0329     |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6135 ave 6135 max 6135 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:  469504 ave 469504 max 469504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469504
Ave neighs/atom = 234.752
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.930236677379, Press = 1.16438972046624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -7616.4133   -7616.4133   -7686.2662   -7686.2662     270.3378     270.3378    24160.717    24160.717   -427.55005   -427.55005 
   33000   -7619.5137   -7619.5137    -7687.441    -7687.441    262.88578    262.88578     24140.75     24140.75    523.73247    523.73247 
Loop time of 16.0354 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.388 ns/day, 4.454 hours/ns, 62.362 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.723     | 15.723     | 15.723     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11599    | 0.11599    | 0.11599    |   0.0 |  0.72
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.18329    | 0.18329    | 0.18329    |   0.0 |  1.14
Other   |            | 0.01264    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6065 ave 6065 max 6065 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:  468744 ave 468744 max 468744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468744
Ave neighs/atom = 234.372
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 = 272.928334911712, Press = 0.768292537348262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -7619.5137   -7619.5137    -7687.441    -7687.441    262.88578    262.88578     24140.75     24140.75    523.73247    523.73247 
   34000   -7615.0526   -7615.0526    -7685.665    -7685.665    273.27731    273.27731    24149.075    24149.075    561.77586    561.77586 
Loop time of 14.8658 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.812 ns/day, 4.129 hours/ns, 67.268 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.605     | 14.605     | 14.605     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035852   | 0.035852   | 0.035852   |   0.0 |  0.24
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.19264    | 0.19264    | 0.19264    |   0.0 |  1.30
Other   |            | 0.03249    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6108 ave 6108 max 6108 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:  470102 ave 470102 max 470102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470102
Ave neighs/atom = 235.051
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 = 272.997110045231, Press = 1.68412328534092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -7615.0526   -7615.0526    -7685.665    -7685.665    273.27731    273.27731    24149.075    24149.075    561.77586    561.77586 
   35000   -7617.9317   -7617.9317   -7686.5353   -7686.5353    265.50277    265.50277    24154.318    24154.318   -129.10123   -129.10123 
Loop time of 15.3724 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.620 ns/day, 4.270 hours/ns, 65.052 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.159     | 15.159     | 15.159     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056194   | 0.056194   | 0.056194   |   0.0 |  0.37
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.14426    | 0.14426    | 0.14426    |   0.0 |  0.94
Other   |            | 0.01254    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6136 ave 6136 max 6136 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:  468668 ave 468668 max 468668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468668
Ave neighs/atom = 234.334
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.004818974065, Press = 2.05189773884105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -7617.9317   -7617.9317   -7686.5353   -7686.5353    265.50277    265.50277    24154.318    24154.318   -129.10123   -129.10123 
   36000   -7619.0198   -7619.0198   -7688.9271   -7688.9271    270.54848    270.54848    24169.015    24169.015   -1362.5327   -1362.5327 
Loop time of 15.0629 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.736 ns/day, 4.184 hours/ns, 66.388 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.792     | 14.792     | 14.792     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09545    | 0.09545    | 0.09545    |   0.0 |  0.63
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14296    | 0.14296    | 0.14296    |   0.0 |  0.95
Other   |            | 0.03227    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6017 ave 6017 max 6017 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:  469302 ave 469302 max 469302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469302
Ave neighs/atom = 234.651
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
24150.387481073

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0