# 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 = 0.000221968 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_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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) = 5.423 | 5.423 | 5.423 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 19.0189 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.543 ns/day, 5.283 hours/ns, 52.579 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.679     | 18.679     | 18.679     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14295    | 0.14295    | 0.14295    |   0.0 |  0.75
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.18227    | 0.18227    | 0.18227    |   0.0 |  0.96
Other   |            | 0.01413    |            |       |  0.07

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) = 5.423 | 5.423 | 5.423 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 19.326 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.471 ns/day, 5.368 hours/ns, 51.744 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.073     | 19.073     | 19.073     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077702   | 0.077702   | 0.077702   |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.16204    | 0.16204    | 0.16204    |   0.0 |  0.84
Other   |            | 0.01325    |            |       |  0.07

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) = 5.423 | 5.423 | 5.423 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 17.3786 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.972 ns/day, 4.827 hours/ns, 57.542 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.123     | 17.123     | 17.123     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07828    | 0.07828    | 0.07828    |   0.0 |  0.45
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.16334    | 0.16334    | 0.16334    |   0.0 |  0.94
Other   |            | 0.01393    |            |       |  0.08

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) = 5.423 | 5.423 | 5.423 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 17.9359 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.817 ns/day, 4.982 hours/ns, 55.754 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.611     | 17.611     | 17.611     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078481   | 0.078481   | 0.078481   |   0.0 |  0.44
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.22308    | 0.22308    | 0.22308    |   0.0 |  1.24
Other   |            | 0.02364    |            |       |  0.13

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) = 5.423 | 5.423 | 5.423 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 18.1735 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.754 ns/day, 5.048 hours/ns, 55.025 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.775     | 17.775     | 17.775     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11441    | 0.11441    | 0.11441    |   0.0 |  0.63
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.19334    | 0.19334    | 0.19334    |   0.0 |  1.06
Other   |            | 0.09123    |            |       |  0.50

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) = 5.423 | 5.423 | 5.423 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 15.9443 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.419 ns/day, 4.429 hours/ns, 62.718 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    | 15.607     | 15.607     | 15.607     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17758    | 0.17758    | 0.17758    |   0.0 |  1.11
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.14601    | 0.14601    | 0.14601    |   0.0 |  0.92
Other   |            | 0.01316    |            |       |  0.08

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) = 5.423 | 5.423 | 5.423 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 17.4481 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.952 ns/day, 4.847 hours/ns, 57.313 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.129     | 17.129     | 17.129     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078773   | 0.078773   | 0.078773   |   0.0 |  0.45
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18684    | 0.18684    | 0.18684    |   0.0 |  1.07
Other   |            | 0.05351    |            |       |  0.31

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) = 5.423 | 5.423 | 5.423 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 18.4737 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.677 ns/day, 5.132 hours/ns, 54.131 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.215     | 18.215     | 18.215     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078151   | 0.078151   | 0.078151   |   0.0 |  0.42
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14652    | 0.14652    | 0.14652    |   0.0 |  0.79
Other   |            | 0.03365    |            |       |  0.18

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) = 5.423 | 5.423 | 5.423 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 17.544 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.925 ns/day, 4.873 hours/ns, 57.000 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.275     | 17.275     | 17.275     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098716   | 0.098716   | 0.098716   |   0.0 |  0.56
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15708    | 0.15708    | 0.15708    |   0.0 |  0.90
Other   |            | 0.01343    |            |       |  0.08

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) = 5.423 | 5.423 | 5.423 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 18.4114 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.693 ns/day, 5.114 hours/ns, 54.314 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.051     | 18.051     | 18.051     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12026    | 0.12026    | 0.12026    |   0.0 |  0.65
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.22665    | 0.22665    | 0.22665    |   0.0 |  1.23
Other   |            | 0.01384    |            |       |  0.08

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) = 5.423 | 5.423 | 5.423 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 16.2262 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.325 ns/day, 4.507 hours/ns, 61.629 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.945     | 15.945     | 15.945     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099334   | 0.099334   | 0.099334   |   0.0 |  0.61
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.10801    | 0.10801    | 0.10801    |   0.0 |  0.67
Other   |            | 0.07344    |            |       |  0.45

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) = 5.423 | 5.423 | 5.423 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 18.2947 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.723 ns/day, 5.082 hours/ns, 54.661 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.086     | 18.086     | 18.086     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078807   | 0.078807   | 0.078807   |   0.0 |  0.43
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.095941   | 0.095941   | 0.095941   |   0.0 |  0.52
Other   |            | 0.03346    |            |       |  0.18

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) = 5.423 | 5.423 | 5.423 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 16.7585 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.156 ns/day, 4.655 hours/ns, 59.671 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.486     | 16.486     | 16.486     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073384   | 0.073384   | 0.073384   |   0.0 |  0.44
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18607    | 0.18607    | 0.18607    |   0.0 |  1.11
Other   |            | 0.01343    |            |       |  0.08

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) = 5.423 | 5.423 | 5.423 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 18.531 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.662 ns/day, 5.147 hours/ns, 53.964 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.143     | 18.143     | 18.143     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11762    | 0.11762    | 0.11762    |   0.0 |  0.63
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24636    | 0.24636    | 0.24636    |   0.0 |  1.33
Other   |            | 0.0235     |            |       |  0.13

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) = 5.423 | 5.423 | 5.423 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 17.3935 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.967 ns/day, 4.832 hours/ns, 57.493 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.084     | 17.084     | 17.084     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058317   | 0.058317   | 0.058317   |   0.0 |  0.34
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.23826    | 0.23826    | 0.23826    |   0.0 |  1.37
Other   |            | 0.0134     |            |       |  0.08

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) = 5.423 | 5.423 | 5.423 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 16.3242 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.293 ns/day, 4.535 hours/ns, 61.259 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.026     | 16.026     | 16.026     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037725   | 0.037725   | 0.037725   |   0.0 |  0.23
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24681    | 0.24681    | 0.24681    |   0.0 |  1.51
Other   |            | 0.01336    |            |       |  0.08

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) = 5.423 | 5.423 | 5.423 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 17.8246 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.847 ns/day, 4.951 hours/ns, 56.102 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.526     | 17.526     | 17.526     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078124   | 0.078124   | 0.078124   |   0.0 |  0.44
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16646    | 0.16646    | 0.16646    |   0.0 |  0.93
Other   |            | 0.05356    |            |       |  0.30

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) = 5.423 | 5.423 | 5.423 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 18.0619 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.784 ns/day, 5.017 hours/ns, 55.365 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.749     | 17.749     | 17.749     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037275   | 0.037275   | 0.037275   |   0.0 |  0.21
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26208    | 0.26208    | 0.26208    |   0.0 |  1.45
Other   |            | 0.01332    |            |       |  0.07

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) = 5.423 | 5.423 | 5.423 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 18.5615 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.655 ns/day, 5.156 hours/ns, 53.875 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.186     | 18.186     | 18.186     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05732    | 0.05732    | 0.05732    |   0.0 |  0.31
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.26454    | 0.26454    | 0.26454    |   0.0 |  1.43
Other   |            | 0.05395    |            |       |  0.29

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) = 5.423 | 5.423 | 5.423 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 16.2812 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.307 ns/day, 4.523 hours/ns, 61.420 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.963     | 15.963     | 15.963     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057846   | 0.057846   | 0.057846   |   0.0 |  0.36
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.22716    | 0.22716    | 0.22716    |   0.0 |  1.40
Other   |            | 0.03349    |            |       |  0.21

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) = 5.423 | 5.423 | 5.423 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 18.3305 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.713 ns/day, 5.092 hours/ns, 54.554 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.072     | 18.072     | 18.072     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058798   | 0.058798   | 0.058798   |   0.0 |  0.32
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18674    | 0.18674    | 0.18674    |   0.0 |  1.02
Other   |            | 0.01312    |            |       |  0.07

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) = 5.423 | 5.423 | 5.423 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 18.0503 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.787 ns/day, 5.014 hours/ns, 55.401 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.773     | 17.773     | 17.773     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057538   | 0.057538   | 0.057538   |   0.0 |  0.32
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.13622    | 0.13622    | 0.13622    |   0.0 |  0.75
Other   |            | 0.08353    |            |       |  0.46

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) = 5.423 | 5.423 | 5.423 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 16.512 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.233 ns/day, 4.587 hours/ns, 60.562 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.101     | 16.101     | 16.101     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11874    | 0.11874    | 0.11874    |   0.0 |  0.72
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.2388     | 0.2388     | 0.2388     |   0.0 |  1.45
Other   |            | 0.05336    |            |       |  0.32

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) = 5.423 | 5.423 | 5.423 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 17.4411 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.954 ns/day, 4.845 hours/ns, 57.336 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.136     | 17.136     | 17.136     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057985   | 0.057985   | 0.057985   |   0.0 |  0.33
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23442    | 0.23442    | 0.23442    |   0.0 |  1.34
Other   |            | 0.01314    |            |       |  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) = 5.423 | 5.423 | 5.423 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 16.9798 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.088 ns/day, 4.717 hours/ns, 58.894 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.68      | 16.68      | 16.68      |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037497   | 0.037497   | 0.037497   |   0.0 |  0.22
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.2487     | 0.2487     | 0.2487     |   0.0 |  1.46
Other   |            | 0.01381    |            |       |  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) = 5.423 | 5.423 | 5.423 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 17.9302 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.819 ns/day, 4.981 hours/ns, 55.772 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.665     | 17.665     | 17.665     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11003    | 0.11003    | 0.11003    |   0.0 |  0.61
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14119    | 0.14119    | 0.14119    |   0.0 |  0.79
Other   |            | 0.01405    |            |       |  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) = 5.423 | 5.423 | 5.423 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 17.9717 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.808 ns/day, 4.992 hours/ns, 55.643 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.656     | 17.656     | 17.656     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11008    | 0.11008    | 0.11008    |   0.0 |  0.61
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.15062    | 0.15062    | 0.15062    |   0.0 |  0.84
Other   |            | 0.0546     |            |       |  0.30

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) = 5.423 | 5.423 | 5.423 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 17.0585 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.065 ns/day, 4.738 hours/ns, 58.622 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.759     | 16.759     | 16.759     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057964   | 0.057964   | 0.057964   |   0.0 |  0.34
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22825    | 0.22825    | 0.22825    |   0.0 |  1.34
Other   |            | 0.01378    |            |       |  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) = 5.423 | 5.423 | 5.423 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 17.8089 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.852 ns/day, 4.947 hours/ns, 56.152 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.52      | 17.52      | 17.52      |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078824   | 0.078824   | 0.078824   |   0.0 |  0.44
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.177      | 0.177      | 0.177      |   0.0 |  0.99
Other   |            | 0.03326    |            |       |  0.19

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) = 5.423 | 5.423 | 5.423 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 16.1246 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.358 ns/day, 4.479 hours/ns, 62.017 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    | 15.865     | 15.865     | 15.865     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077959   | 0.077959   | 0.077959   |   0.0 |  0.48
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16765    | 0.16765    | 0.16765    |   0.0 |  1.04
Other   |            | 0.01344    |            |       |  0.08

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) = 5.423 | 5.423 | 5.423 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 16.1473 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.351 ns/day, 4.485 hours/ns, 61.930 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    | 15.927     | 15.927     | 15.927     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058365   | 0.058365   | 0.058365   |   0.0 |  0.36
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14833    | 0.14833    | 0.14833    |   0.0 |  0.92
Other   |            | 0.01341    |            |       |  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) = 5.423 | 5.423 | 5.423 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 16.6392 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.193 ns/day, 4.622 hours/ns, 60.099 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.302     | 16.302     | 16.302     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041595   | 0.041595   | 0.041595   |   0.0 |  0.25
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.28134    | 0.28134    | 0.28134    |   0.0 |  1.69
Other   |            | 0.01373    |            |       |  0.08

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) = 5.423 | 5.423 | 5.423 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 16.8665 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.123 ns/day, 4.685 hours/ns, 59.289 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.678     | 16.678     | 16.678     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039956   | 0.039956   | 0.039956   |   0.0 |  0.24
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.094276   | 0.094276   | 0.094276   |   0.0 |  0.56
Other   |            | 0.05415    |            |       |  0.32

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) = 5.423 | 5.423 | 5.423 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 16.7293 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.165 ns/day, 4.647 hours/ns, 59.775 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.466     | 16.466     | 16.466     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058939   | 0.058939   | 0.058939   |   0.0 |  0.35
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.19097    | 0.19097    | 0.19097    |   0.0 |  1.14
Other   |            | 0.01349    |            |       |  0.08

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) = 5.423 | 5.423 | 5.423 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 16.7279 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.165 ns/day, 4.647 hours/ns, 59.781 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.503     | 16.503     | 16.503     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040409   | 0.040409   | 0.040409   |   0.0 |  0.24
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.17007    | 0.17007    | 0.17007    |   0.0 |  1.02
Other   |            | 0.01388    |            |       |  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) = 5.423 | 5.423 | 5.423 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 16.6761 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.181 ns/day, 4.632 hours/ns, 59.966 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.403     | 16.403     | 16.403     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038686   | 0.038686   | 0.038686   |   0.0 |  0.23
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19961    | 0.19961    | 0.19961    |   0.0 |  1.20
Other   |            | 0.03431    |            |       |  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