# 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 2.865948021411896*${_u_distance}
variable latticeconst_converted equal 2.865948021411896*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8659480214119
Lattice spacing in x,y,z = 2.86595 2.86595 2.86595
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6595 28.6595 28.6595)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000354052 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 EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005
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 23539.9170697229    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23539.9170697229/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23539.9170697229/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23539.9170697229/(1*1*${_u_distance})
variable      V0_metal equal 23539.9170697229/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23539.9170697229*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23539.9170697229 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.54989
  ghost atom cutoff = 7.54989
  binsize = 3.77495, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.54989
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8499.0814   -8499.0814   -8579.9965   -8579.9965       313.15       313.15    23539.917    23539.917    3671.5413    3671.5413 
    1000   -8416.1892   -8416.1892   -8496.8655   -8496.8655    312.22545    312.22545    23774.618    23774.618   -53.019047   -53.019047 
Loop time of 17.922 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.821 ns/day, 4.978 hours/ns, 55.797 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.531     | 17.531     | 17.531     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12839    | 0.12839    | 0.12839    |   0.0 |  0.72
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.22842    | 0.22842    | 0.22842    |   0.0 |  1.27
Other   |            | 0.03372    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8416.1892   -8416.1892   -8496.8655   -8496.8655    312.22545    312.22545    23774.618    23774.618   -53.019047   -53.019047 
    2000   -8415.1894   -8415.1894   -8494.0183   -8494.0183    305.07607    305.07607    23799.499    23799.499   -1352.2428   -1352.2428 
Loop time of 18.5278 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.663 ns/day, 5.147 hours/ns, 53.973 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.17      | 18.17      | 18.17      |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15707    | 0.15707    | 0.15707    |   0.0 |  0.85
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.18759    | 0.18759    | 0.18759    |   0.0 |  1.01
Other   |            | 0.01345    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322766 ave 322766 max 322766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322766
Ave neighs/atom = 161.383
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8415.1894   -8415.1894   -8494.0183   -8494.0183    305.07607    305.07607    23799.499    23799.499   -1352.2428   -1352.2428 
    3000   -8417.9489   -8417.9489   -8496.5892   -8496.5892    304.34599    304.34599    23796.397    23796.397   -1635.0323   -1635.0323 
Loop time of 20.1407 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.290 ns/day, 5.595 hours/ns, 49.651 timesteps/s
31.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.742     | 19.742     | 19.742     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077104   | 0.077104   | 0.077104   |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.21797    | 0.21797    | 0.21797    |   0.0 |  1.08
Other   |            | 0.1037     |            |       |  0.51

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  321924 ave 321924 max 321924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321924
Ave neighs/atom = 160.962
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8417.9489   -8417.9489   -8496.5892   -8496.5892    304.34599    304.34599    23796.397    23796.397   -1635.0323   -1635.0323 
    4000   -8413.9463   -8413.9463   -8494.3756   -8494.3756    311.26988    311.26988    23781.932    23781.932   -432.60252   -432.60252 
Loop time of 18.8223 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.590 ns/day, 5.228 hours/ns, 53.129 timesteps/s
32.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.413     | 18.413     | 18.413     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096915   | 0.096915   | 0.096915   |   0.0 |  0.51
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.29834    | 0.29834    | 0.29834    |   0.0 |  1.59
Other   |            | 0.01404    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322148 ave 322148 max 322148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322148
Ave neighs/atom = 161.074
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8413.9463   -8413.9463   -8494.3756   -8494.3756    311.26988    311.26988    23781.932    23781.932   -432.60252   -432.60252 
    5000   -8418.2386   -8418.2386   -8499.6927   -8499.6927    315.23562    315.23562    23732.707    23732.707    2666.1847    2666.1847 
Loop time of 18.6265 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.639 ns/day, 5.174 hours/ns, 53.687 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.07      | 18.07      | 18.07      |   0.0 | 97.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17719    | 0.17719    | 0.17719    |   0.0 |  0.95
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36591    | 0.36591    | 0.36591    |   0.0 |  1.96
Other   |            | 0.01362    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322502 ave 322502 max 322502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322502
Ave neighs/atom = 161.251
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.313612617545, Press = -186.849090074316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8418.2386   -8418.2386   -8499.6927   -8499.6927    315.23562    315.23562    23732.707    23732.707    2666.1847    2666.1847 
    6000    -8413.891    -8413.891   -8497.3676   -8497.3676    323.06342    323.06342    23764.947    23764.947      670.924      670.924 
Loop time of 18.4198 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.691 ns/day, 5.117 hours/ns, 54.289 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.018     | 18.018     | 18.018     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13634    | 0.13634    | 0.13634    |   0.0 |  0.74
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.21195    | 0.21195    | 0.21195    |   0.0 |  1.15
Other   |            | 0.05391    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323878 ave 323878 max 323878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323878
Ave neighs/atom = 161.939
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.265064245963, Press = -100.52038965601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -8413.891    -8413.891   -8497.3676   -8497.3676    323.06342    323.06342    23764.947    23764.947      670.924      670.924 
    7000    -8420.119    -8420.119   -8498.6478   -8498.6478    303.91472    303.91472    23781.191    23781.191   -734.22169   -734.22169 
Loop time of 18.5194 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.665 ns/day, 5.144 hours/ns, 53.997 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.116     | 18.116     | 18.116     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096575   | 0.096575   | 0.096575   |   0.0 |  0.52
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23361    | 0.23361    | 0.23361    |   0.0 |  1.26
Other   |            | 0.07368    |            |       |  0.40

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322964 ave 322964 max 322964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322964
Ave neighs/atom = 161.482
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 = 311.174467259212, Press = -29.2848501928348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -8420.119    -8420.119   -8498.6478   -8498.6478    303.91472    303.91472    23781.191    23781.191   -734.22169   -734.22169 
    8000   -8415.4145   -8415.4145   -8494.4431   -8494.4431    305.84906    305.84906    23804.573    23804.573   -1604.6738   -1604.6738 
Loop time of 18.3302 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.714 ns/day, 5.092 hours/ns, 54.555 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.788     | 17.788     | 17.788     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13718    | 0.13718    | 0.13718    |   0.0 |  0.75
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.31156    | 0.31156    | 0.31156    |   0.0 |  1.70
Other   |            | 0.09365    |            |       |  0.51

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322592 ave 322592 max 322592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322592
Ave neighs/atom = 161.296
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 = 311.30345155387, Press = -2.37433423407875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8415.4145   -8415.4145   -8494.4431   -8494.4431    305.84906    305.84906    23804.573    23804.573   -1604.6738   -1604.6738 
    9000   -8419.6734   -8419.6734   -8498.3924   -8498.3924    304.65079    304.65079    23745.596    23745.596    1223.9201    1223.9201 
Loop time of 17.9724 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.807 ns/day, 4.992 hours/ns, 55.641 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.449     | 17.449     | 17.449     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15663    | 0.15663    | 0.15663    |   0.0 |  0.87
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2935     | 0.2935     | 0.2935     |   0.0 |  1.63
Other   |            | 0.07347    |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322140 ave 322140 max 322140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322140
Ave neighs/atom = 161.07
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 = 311.273815659706, Press = 23.689022160884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8419.6734   -8419.6734   -8498.3924   -8498.3924    304.65079    304.65079    23745.596    23745.596    1223.9201    1223.9201 
   10000   -8414.6442   -8414.6442   -8494.8664   -8494.8664    310.46811    310.46811    23732.575    23732.575    3082.5573    3082.5573 
Loop time of 18.5963 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.646 ns/day, 5.166 hours/ns, 53.774 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.042     | 18.042     | 18.042     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15724    | 0.15724    | 0.15724    |   0.0 |  0.85
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.36223    | 0.36223    | 0.36223    |   0.0 |  1.95
Other   |            | 0.03434    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323318 ave 323318 max 323318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323318
Ave neighs/atom = 161.659
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 = 311.261509155653, Press = -6.33569819710775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8414.6442   -8414.6442   -8494.8664   -8494.8664    310.46811    310.46811    23732.575    23732.575    3082.5573    3082.5573 
   11000   -8418.9222   -8418.9222   -8500.1163   -8500.1163    314.22969    314.22969    23756.817    23756.817    627.16499    627.16499 
Loop time of 17.798 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.854 ns/day, 4.944 hours/ns, 56.186 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.375     | 17.375     | 17.375     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15654    | 0.15654    | 0.15654    |   0.0 |  0.88
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21249    | 0.21249    | 0.21249    |   0.0 |  1.19
Other   |            | 0.05402    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323416 ave 323416 max 323416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323416
Ave neighs/atom = 161.708
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 = 311.302958791084, Press = -11.6593803174707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8418.9222   -8418.9222   -8500.1163   -8500.1163    314.22969    314.22969    23756.817    23756.817    627.16499    627.16499 
   12000   -8415.5839   -8415.5839   -8497.1343   -8497.1343    315.60836    315.60836    23790.394    23790.394   -937.21893   -937.21893 
Loop time of 16.9609 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.094 ns/day, 4.711 hours/ns, 58.959 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.548     | 16.548     | 16.548     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057194   | 0.057194   | 0.057194   |   0.0 |  0.34
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.30193    | 0.30193    | 0.30193    |   0.0 |  1.78
Other   |            | 0.05399    |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323200 ave 323200 max 323200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323200
Ave neighs/atom = 161.6
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 = 311.536158462717, Press = -5.34404338404613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8415.5839   -8415.5839   -8497.1343   -8497.1343    315.60836    315.60836    23790.394    23790.394   -937.21893   -937.21893 
   13000   -8418.4067   -8418.4067   -8498.5511   -8498.5511    310.16687    310.16687    23782.184    23782.184   -790.55635   -790.55635 
Loop time of 18.0438 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.788 ns/day, 5.012 hours/ns, 55.421 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.618     | 17.618     | 17.618     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19933    | 0.19933    | 0.19933    |   0.0 |  1.10
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.19256    | 0.19256    | 0.19256    |   0.0 |  1.07
Other   |            | 0.03389    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322656 ave 322656 max 322656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322656
Ave neighs/atom = 161.328
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 = 311.626544597168, Press = -0.111842853426677
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8418.4067   -8418.4067   -8498.5511   -8498.5511    310.16687    310.16687    23782.184    23782.184   -790.55635   -790.55635 
   14000   -8417.8834   -8417.8834   -8498.7021   -8498.7021    312.77667    312.77667    23743.518    23743.518    1836.3302    1836.3302 
Loop time of 17.4821 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.942 ns/day, 4.856 hours/ns, 57.201 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.998     | 16.998     | 16.998     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19718    | 0.19718    | 0.19718    |   0.0 |  1.13
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.25347    | 0.25347    | 0.25347    |   0.0 |  1.45
Other   |            | 0.03375    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322772 ave 322772 max 322772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322772
Ave neighs/atom = 161.386
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 = 311.303497939204, Press = 6.96685474098363
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8417.8834   -8417.8834   -8498.7021   -8498.7021    312.77667    312.77667    23743.518    23743.518    1836.3302    1836.3302 
   15000   -8415.5613   -8415.5613   -8495.9388   -8495.9388    311.06908    311.06908    23725.732    23725.732    3254.6856    3254.6856 
Loop time of 17.8177 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.849 ns/day, 4.949 hours/ns, 56.124 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.414     | 17.414     | 17.414     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13691    | 0.13691    | 0.13691    |   0.0 |  0.77
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.25236    | 0.25236    | 0.25236    |   0.0 |  1.42
Other   |            | 0.0139     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323498 ave 323498 max 323498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323498
Ave neighs/atom = 161.749
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 = 311.405407413186, Press = -6.29827308385233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8415.5613   -8415.5613   -8495.9388   -8495.9388    311.06908    311.06908    23725.732    23725.732    3254.6856    3254.6856 
   16000   -8419.2803   -8419.2803   -8498.3607   -8498.3607    306.04912    306.04912    23778.222    23778.222   -524.68369   -524.68369 
Loop time of 17.5086 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.935 ns/day, 4.864 hours/ns, 57.115 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.275     | 17.275     | 17.275     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057327   | 0.057327   | 0.057327   |   0.0 |  0.33
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16239    | 0.16239    | 0.16239    |   0.0 |  0.93
Other   |            | 0.01393    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323432 ave 323432 max 323432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323432
Ave neighs/atom = 161.716
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 = 311.309942990873, Press = -6.95782280814602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8419.2803   -8419.2803   -8498.3607   -8498.3607    306.04912    306.04912    23778.222    23778.222   -524.68369   -524.68369 
   17000   -8414.9186   -8414.9186    -8496.802    -8496.802    316.89694    316.89694    23798.828    23798.828   -1594.8389   -1594.8389 
Loop time of 17.0217 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.076 ns/day, 4.728 hours/ns, 58.749 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.648     | 16.648     | 16.648     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18715    | 0.18715    | 0.18715    |   0.0 |  1.10
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.1527     | 0.1527     | 0.1527     |   0.0 |  0.90
Other   |            | 0.03366    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322864 ave 322864 max 322864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322864
Ave neighs/atom = 161.432
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 = 311.49155107404, Press = -0.280910526662917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8414.9186   -8414.9186    -8496.802    -8496.802    316.89694    316.89694    23798.828    23798.828   -1594.8389   -1594.8389 
   18000   -8415.9947   -8415.9947   -8496.6292   -8496.6292    312.06384    312.06384    23769.033    23769.033    552.14708    552.14708 
Loop time of 17.284 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.999 ns/day, 4.801 hours/ns, 57.857 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.927     | 16.927     | 16.927     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068032   | 0.068032   | 0.068032   |   0.0 |  0.39
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.27519    | 0.27519    | 0.27519    |   0.0 |  1.59
Other   |            | 0.01363    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322118 ave 322118 max 322118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322118
Ave neighs/atom = 161.059
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 = 311.575822305545, Press = 1.02561434168397
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8415.9947   -8415.9947   -8496.6292   -8496.6292    312.06384    312.06384    23769.033    23769.033    552.14708    552.14708 
   19000   -8416.5766   -8416.5766    -8497.509    -8497.509     313.2167     313.2167    23726.423    23726.423    3070.2089    3070.2089 
Loop time of 16.4935 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.238 ns/day, 4.582 hours/ns, 60.630 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.127     | 16.127     | 16.127     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098346   | 0.098346   | 0.098346   |   0.0 |  0.60
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.25408    | 0.25408    | 0.25408    |   0.0 |  1.54
Other   |            | 0.01387    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322912 ave 322912 max 322912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322912
Ave neighs/atom = 161.456
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 = 311.463546745154, Press = -0.928973442009804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8416.5766   -8416.5766    -8497.509    -8497.509     313.2167     313.2167    23726.423    23726.423    3070.2089    3070.2089 
   20000   -8418.0994   -8418.0994   -8496.1563   -8496.1563    302.08842    302.08842    23770.617    23770.617    195.00995    195.00995 
Loop time of 17.2887 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.997 ns/day, 4.802 hours/ns, 57.841 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.87      | 16.87      | 16.87      |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098102   | 0.098102   | 0.098102   |   0.0 |  0.57
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.26683    | 0.26683    | 0.26683    |   0.0 |  1.54
Other   |            | 0.05405    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323728 ave 323728 max 323728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323728
Ave neighs/atom = 161.864
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 = 311.600655063469, Press = -8.8758905117582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8418.0994   -8418.0994   -8496.1563   -8496.1563    302.08842    302.08842    23770.617    23770.617    195.00995    195.00995 
   21000   -8414.5492   -8414.5492   -8495.6588   -8495.6588     313.9026     313.9026    23810.069    23810.069   -1929.6481   -1929.6481 
Loop time of 15.8354 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.456 ns/day, 4.399 hours/ns, 63.150 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.541     | 15.541     | 15.541     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05674    | 0.05674    | 0.05674    |   0.0 |  0.36
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.2236     | 0.2236     | 0.2236     |   0.0 |  1.41
Other   |            | 0.01405    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322520 ave 322520 max 322520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322520
Ave neighs/atom = 161.26
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 = 311.83972550883, Press = -3.07288825761925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8414.5492   -8414.5492   -8495.6588   -8495.6588     313.9026     313.9026    23810.069    23810.069   -1929.6481   -1929.6481 
   22000   -8415.3712   -8415.3712   -8497.2583   -8497.2583     316.9116     316.9116    23791.271    23791.271   -1166.1567   -1166.1567 
Loop time of 16.5812 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.211 ns/day, 4.606 hours/ns, 60.309 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.179     | 16.179     | 16.179     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09639    | 0.09639    | 0.09639    |   0.0 |  0.58
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25182    | 0.25182    | 0.25182    |   0.0 |  1.52
Other   |            | 0.05373    |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  321996 ave 321996 max 321996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321996
Ave neighs/atom = 160.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.020580517925, Press = 0.0945854308265313
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8415.3712   -8415.3712   -8497.2583   -8497.2583     316.9116     316.9116    23791.271    23791.271   -1166.1567   -1166.1567 
   23000    -8416.842    -8416.842   -8498.4814   -8498.4814    315.95287    315.95287    23750.846    23750.846    1417.9806    1417.9806 
Loop time of 15.8582 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.448 ns/day, 4.405 hours/ns, 63.059 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.536     | 15.536     | 15.536     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076278   | 0.076278   | 0.076278   |   0.0 |  0.48
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21159    | 0.21159    | 0.21159    |   0.0 |  1.33
Other   |            | 0.03383    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322666 ave 322666 max 322666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322666
Ave neighs/atom = 161.333
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.164208265322, Press = -0.42590537940066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -8416.842    -8416.842   -8498.4814   -8498.4814    315.95287    315.95287    23750.846    23750.846    1417.9806    1417.9806 
   24000   -8412.4945   -8412.4945   -8494.4595   -8494.4595    317.21316    317.21316    23774.049    23774.049    438.98763    438.98763 
Loop time of 14.3532 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.020 ns/day, 3.987 hours/ns, 69.671 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.982     | 13.982     | 13.982     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086331   | 0.086331   | 0.086331   |   0.0 |  0.60
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25116    | 0.25116    | 0.25116    |   0.0 |  1.75
Other   |            | 0.03342    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323334 ave 323334 max 323334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323334
Ave neighs/atom = 161.667
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.286787967769, Press = -3.88563456632945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8412.4945   -8412.4945   -8494.4595   -8494.4595    317.21316    317.21316    23774.049    23774.049    438.98763    438.98763 
   25000   -8417.0786   -8417.0786    -8497.534    -8497.534    311.37088    311.37088    23868.251    23868.251   -6462.4054   -6462.4054 
Loop time of 13.067 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.612 ns/day, 3.630 hours/ns, 76.529 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.795     | 12.795     | 12.795     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066353   | 0.066353   | 0.066353   |   0.0 |  0.51
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.19193    | 0.19193    | 0.19193    |   0.0 |  1.47
Other   |            | 0.01343    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322474 ave 322474 max 322474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322474
Ave neighs/atom = 161.237
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.453605017304, Press = -4.64685442366336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8417.0786   -8417.0786    -8497.534    -8497.534    311.37088    311.37088    23868.251    23868.251   -6462.4054   -6462.4054 
   26000    -8411.986    -8411.986   -8496.3207   -8496.3207    326.38404    326.38404    23804.789    23804.789   -1499.4032   -1499.4032 
Loop time of 13.2355 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.528 ns/day, 3.677 hours/ns, 75.554 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.942     | 12.942     | 12.942     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057102   | 0.057102   | 0.057102   |   0.0 |  0.43
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.20223    | 0.20223    | 0.20223    |   0.0 |  1.53
Other   |            | 0.03393    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320772 ave 320772 max 320772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320772
Ave neighs/atom = 160.386
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.545494361026, Press = 3.41748929908783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -8411.986    -8411.986   -8496.3207   -8496.3207    326.38404    326.38404    23804.789    23804.789   -1499.4032   -1499.4032 
   27000   -8416.4817   -8416.4817    -8498.455    -8498.455     317.2451     317.2451    23744.048    23744.048     2190.138     2190.138 
Loop time of 13.2977 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.497 ns/day, 3.694 hours/ns, 75.201 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.947     | 12.947     | 12.947     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12713    | 0.12713    | 0.12713    |   0.0 |  0.96
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20974    | 0.20974    | 0.20974    |   0.0 |  1.58
Other   |            | 0.01412    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322154 ave 322154 max 322154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322154
Ave neighs/atom = 161.077
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.674454453111, Press = 1.46264962294572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8416.4817   -8416.4817    -8498.455    -8498.455     317.2451     317.2451    23744.048    23744.048     2190.138     2190.138 
   28000   -8412.2859   -8412.2859   -8496.5075   -8496.5075    325.94626    325.94626    23764.065    23764.065    1075.0829    1075.0829 
Loop time of 12.2174 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.072 ns/day, 3.394 hours/ns, 81.851 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.934     | 11.934     | 11.934     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09679    | 0.09679    | 0.09679    |   0.0 |  0.79
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.11222    | 0.11222    | 0.11222    |   0.0 |  0.92
Other   |            | 0.07407    |            |       |  0.61

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323714 ave 323714 max 323714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323714
Ave neighs/atom = 161.857
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.744842515022, Press = -1.88919197071252
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8412.2859   -8412.2859   -8496.5075   -8496.5075    325.94626    325.94626    23764.065    23764.065    1075.0829    1075.0829 
   29000   -8416.7137   -8416.7137   -8496.2326   -8496.2326    307.74639    307.74639    23799.978    23799.978   -1658.9848   -1658.9848 
Loop time of 12.2989 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.025 ns/day, 3.416 hours/ns, 81.308 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    | 12.004     | 12.004     | 12.004     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076838   | 0.076838   | 0.076838   |   0.0 |  0.62
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20405    | 0.20405    | 0.20405    |   0.0 |  1.66
Other   |            | 0.01353    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322906 ave 322906 max 322906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322906
Ave neighs/atom = 161.453
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.829950417484, Press = -1.90300018625344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8416.7137   -8416.7137   -8496.2326   -8496.2326    307.74639    307.74639    23799.978    23799.978   -1658.9848   -1658.9848 
   30000   -8411.2386   -8411.2386   -8493.1614   -8493.1614    317.04947    317.04947    23803.386    23803.386   -818.42796   -818.42796 
Loop time of 12.8207 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.739 ns/day, 3.561 hours/ns, 77.999 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.539     | 12.539     | 12.539     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036488   | 0.036488   | 0.036488   |   0.0 |  0.28
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.19139    | 0.19139    | 0.19139    |   0.0 |  1.49
Other   |            | 0.05373    |            |       |  0.42

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322250 ave 322250 max 322250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322250
Ave neighs/atom = 161.125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.93549380029, Press = 0.569703618238693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8411.2386   -8411.2386   -8493.1614   -8493.1614    317.04947    317.04947    23803.386    23803.386   -818.42796   -818.42796 
   31000   -8416.3116   -8416.3116   -8497.2996   -8497.2996    313.43203    313.43203    23768.428    23768.428    526.53984    526.53984 
Loop time of 13.2256 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.533 ns/day, 3.674 hours/ns, 75.611 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    | 13.002     | 13.002     | 13.002     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05843    | 0.05843    | 0.05843    |   0.0 |  0.44
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.15113    | 0.15113    | 0.15113    |   0.0 |  1.14
Other   |            | 0.01358    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322152 ave 322152 max 322152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322152
Ave neighs/atom = 161.076
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.003710592122, Press = 0.29440830478105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8416.3116   -8416.3116   -8497.2996   -8497.2996    313.43203    313.43203    23768.428    23768.428    526.53984    526.53984 
   32000   -8415.5739   -8415.5739   -8495.7017   -8495.7017    310.10281    310.10281    23767.786    23767.786    960.91014    960.91014 
Loop time of 12.4116 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.961 ns/day, 3.448 hours/ns, 80.570 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    | 12.122     | 12.122     | 12.122     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070286   | 0.070286   | 0.070286   |   0.0 |  0.57
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.20533    | 0.20533    | 0.20533    |   0.0 |  1.65
Other   |            | 0.01382    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323214 ave 323214 max 323214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323214
Ave neighs/atom = 161.607
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.05725189732, Press = -0.683083908970265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8415.5739   -8415.5739   -8495.7017   -8495.7017    310.10281    310.10281    23767.786    23767.786    960.91014    960.91014 
   33000   -8415.9582   -8415.9582   -8495.5344   -8495.5344    307.96842    307.96842    23773.641    23773.641    323.44017    323.44017 
Loop time of 12.384 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.977 ns/day, 3.440 hours/ns, 80.750 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.186     | 12.186     | 12.186     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073024   | 0.073024   | 0.073024   |   0.0 |  0.59
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.11145    | 0.11145    | 0.11145    |   0.0 |  0.90
Other   |            | 0.01339    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323006 ave 323006 max 323006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323006
Ave neighs/atom = 161.503
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.018382384095, Press = -0.772362109066234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8415.9582   -8415.9582   -8495.5344   -8495.5344    307.96842    307.96842    23773.641    23773.641    323.44017    323.44017 
   34000   -8414.5344   -8414.5344    -8495.759    -8495.759    314.34764    314.34764    23803.671    23803.671   -1749.9423   -1749.9423 
Loop time of 12.4299 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.951 ns/day, 3.453 hours/ns, 80.451 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.185     | 12.185     | 12.185     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057073   | 0.057073   | 0.057073   |   0.0 |  0.46
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1735     | 0.1735     | 0.1735     |   0.0 |  1.40
Other   |            | 0.01395    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322674 ave 322674 max 322674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322674
Ave neighs/atom = 161.337
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.01559491168, Press = -0.628483061667177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8414.5344   -8414.5344    -8495.759    -8495.759    314.34764    314.34764    23803.671    23803.671   -1749.9423   -1749.9423 
   35000   -8419.9492   -8419.9492   -8499.2218   -8499.2218    306.79339    306.79339    23779.521    23779.521   -870.90637   -870.90637 
Loop time of 12.4907 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.917 ns/day, 3.470 hours/ns, 80.060 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    | 12.285     | 12.285     | 12.285     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096392   | 0.096392   | 0.096392   |   0.0 |  0.77
Output  | 0.00018978 | 0.00018978 | 0.00018978 |   0.0 |  0.00
Modify  | 0.09474    | 0.09474    | 0.09474    |   0.0 |  0.76
Other   |            | 0.01396    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  321908 ave 321908 max 321908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321908
Ave neighs/atom = 160.954
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.913575168439, Press = 1.97841209012193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8419.9492   -8419.9492   -8499.2218   -8499.2218    306.79339    306.79339    23779.521    23779.521   -870.90637   -870.90637 
   36000   -8415.8447   -8415.8447   -8497.0256   -8497.0256    314.17858    314.17858    23731.687    23731.687    2952.9094    2952.9094 
Loop time of 12.3848 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.976 ns/day, 3.440 hours/ns, 80.744 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    | 12.135     | 12.135     | 12.135     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056422   | 0.056422   | 0.056422   |   0.0 |  0.46
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15129    | 0.15129    | 0.15129    |   0.0 |  1.22
Other   |            | 0.04209    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322982 ave 322982 max 322982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322982
Ave neighs/atom = 161.491
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.885839246662, Press = 0.697934191143653
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8415.8447   -8415.8447   -8497.0256   -8497.0256    314.17858    314.17858    23731.687    23731.687    2952.9094    2952.9094 
   37000   -8419.2584   -8419.2584   -8498.5922   -8498.5922    307.03002    307.03002     23753.22     23753.22    1245.6313    1245.6313 
Loop time of 12.4182 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.958 ns/day, 3.449 hours/ns, 80.527 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    | 12.114     | 12.114     | 12.114     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096872   | 0.096872   | 0.096872   |   0.0 |  0.78
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19417    | 0.19417    | 0.19417    |   0.0 |  1.56
Other   |            | 0.01341    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323666 ave 323666 max 323666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323666
Ave neighs/atom = 161.833
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.807695728852, Press = -2.5102426143031
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8419.2584   -8419.2584   -8498.5922   -8498.5922    307.03002    307.03002     23753.22     23753.22    1245.6313    1245.6313 
   38000   -8417.5561   -8417.5561   -8497.9562   -8497.9562    311.15648    311.15648    23786.223    23786.223   -1004.6189   -1004.6189 
Loop time of 10.4729 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.250 ns/day, 2.909 hours/ns, 95.484 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.271     | 10.271     | 10.271     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036337   | 0.036337   | 0.036337   |   0.0 |  0.35
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.15204    | 0.15204    | 0.15204    |   0.0 |  1.45
Other   |            | 0.01391    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323408 ave 323408 max 323408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323408
Ave neighs/atom = 161.704
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.836053318884, Press = -1.02461903524138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8417.5561   -8417.5561   -8497.9562   -8497.9562    311.15648    311.15648    23786.223    23786.223   -1004.6189   -1004.6189 
   39000   -8412.2047   -8412.2047   -8495.4942   -8495.4942    322.33905    322.33905    23795.168    23795.168   -884.32192   -884.32192 
Loop time of 12.1295 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.123 ns/day, 3.369 hours/ns, 82.444 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.886     | 11.886     | 11.886     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076778   | 0.076778   | 0.076778   |   0.0 |  0.63
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15257    | 0.15257    | 0.15257    |   0.0 |  1.26
Other   |            | 0.01373    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322590 ave 322590 max 322590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322590
Ave neighs/atom = 161.295
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.911722014377, Press = -0.919947234049422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8412.2047   -8412.2047   -8495.4942   -8495.4942    322.33905    322.33905    23795.168    23795.168   -884.32192   -884.32192 
   40000   -8417.4057   -8417.4057   -8498.5393   -8498.5393    313.99549    313.99549    23794.382    23794.382   -1517.1064   -1517.1064 
Loop time of 12.3604 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.990 ns/day, 3.433 hours/ns, 80.904 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.097     | 12.097     | 12.097     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11676    | 0.11676    | 0.11676    |   0.0 |  0.94
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.11245    | 0.11245    | 0.11245    |   0.0 |  0.91
Other   |            | 0.03375    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322360 ave 322360 max 322360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322360
Ave neighs/atom = 161.18
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
23775.4895624491

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0