# 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 2.855324894189835*${_u_distance}
variable latticeconst_converted equal 2.855324894189835*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85532489418984
Lattice spacing in x,y,z = 2.85532 2.85532 2.85532
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000298977 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_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000
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 23279.1219411147    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1219411147/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1219411147/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1219411147/(1*1*${_u_distance})
variable      V0_metal equal 23279.1219411147/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23279.1219411147*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23279.1219411147 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8169.1229   -8169.1229   -8244.8702   -8244.8702       293.15       293.15    23279.122    23279.122    3475.4578    3475.4578 
    1000   -8088.8378   -8088.8378   -8158.8942   -8158.8942    271.12546    271.12546    23368.508    23368.508   -274.51082   -274.51082 
Loop time of 17.2996 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.994 ns/day, 4.805 hours/ns, 57.805 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.84      | 16.84      | 16.84      |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036746   | 0.036746   | 0.036746   |   0.0 |  0.21
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.34943    | 0.34943    | 0.34943    |   0.0 |  2.02
Other   |            | 0.07387    |            |       |  0.43

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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8088.8378   -8088.8378   -8158.8942   -8158.8942    271.12546    271.12546    23368.508    23368.508   -274.51082   -274.51082 
    2000   -8088.8251   -8088.8251   -8165.6812   -8165.6812    297.44075    297.44075    23342.723    23342.723    1183.6599    1183.6599 
Loop time of 18.7604 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.605 ns/day, 5.211 hours/ns, 53.304 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.045     | 18.045     | 18.045     |   0.0 | 96.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28076    | 0.28076    | 0.28076    |   0.0 |  1.50
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.36024    | 0.36024    | 0.36024    |   0.0 |  1.92
Other   |            | 0.07406    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5427 ave 5427 max 5427 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:  278348 ave 278348 max 278348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278348
Ave neighs/atom = 139.174
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8088.8251   -8088.8251   -8165.6812   -8165.6812    297.44075    297.44075    23342.723    23342.723    1183.6599    1183.6599 
    3000    -8089.553    -8089.553   -8160.0955   -8160.0955    273.00708    273.00708    23303.783    23303.783    4220.1524    4220.1524 
Loop time of 17.9125 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.823 ns/day, 4.976 hours/ns, 55.827 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.473     | 17.473     | 17.473     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13838    | 0.13838    | 0.13838    |   0.0 |  0.77
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.24756    | 0.24756    | 0.24756    |   0.0 |  1.38
Other   |            | 0.05403    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5454 ave 5454 max 5454 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:  277520 ave 277520 max 277520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277520
Ave neighs/atom = 138.76
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -8089.553    -8089.553   -8160.0955   -8160.0955    273.00708    273.00708    23303.783    23303.783    4220.1524    4220.1524 
    4000   -8088.0254   -8088.0254   -8162.2384   -8162.2384    287.21188    287.21188    23344.264    23344.264    1535.5129    1535.5129 
Loop time of 18.2271 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.740 ns/day, 5.063 hours/ns, 54.863 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.807     | 17.807     | 17.807     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11755    | 0.11755    | 0.11755    |   0.0 |  0.64
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.28821    | 0.28821    | 0.28821    |   0.0 |  1.58
Other   |            | 0.01387    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  278504 ave 278504 max 278504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278504
Ave neighs/atom = 139.252
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8088.0254   -8088.0254   -8162.2384   -8162.2384    287.21188    287.21188    23344.264    23344.264    1535.5129    1535.5129 
    5000   -8090.2563   -8090.2563   -8165.9439   -8165.9439    292.91888    292.91888    23332.996    23332.996    2288.5253    2288.5253 
Loop time of 18.1981 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.748 ns/day, 5.055 hours/ns, 54.951 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    | 17.764     | 17.764     | 17.764     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098205   | 0.098205   | 0.098205   |   0.0 |  0.54
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32162    | 0.32162    | 0.32162    |   0.0 |  1.77
Other   |            | 0.0146     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277748 ave 277748 max 277748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277748
Ave neighs/atom = 138.874
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 = 296.13600562961, Press = -394.671621655935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8090.2563   -8090.2563   -8165.9439   -8165.9439    292.91888    292.91888    23332.996    23332.996    2288.5253    2288.5253 
    6000   -8087.7508   -8087.7508    -8163.288    -8163.288    292.33674    292.33674     23320.94     23320.94    3053.8774    3053.8774 
Loop time of 18.1423 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.762 ns/day, 5.040 hours/ns, 55.120 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.786     | 17.786     | 17.786     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097368   | 0.097368   | 0.097368   |   0.0 |  0.54
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22415    | 0.22415    | 0.22415    |   0.0 |  1.24
Other   |            | 0.03448    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5457 ave 5457 max 5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277294 ave 277294 max 277294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277294
Ave neighs/atom = 138.647
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 = 292.263594728608, Press = -32.554770848318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8087.7508   -8087.7508    -8163.288    -8163.288    292.33674    292.33674     23320.94     23320.94    3053.8774    3053.8774 
    7000    -8090.931    -8090.931   -8169.2673   -8169.2673    303.16952    303.16952    23345.309    23345.309    1339.4764    1339.4764 
Loop time of 18.2295 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.740 ns/day, 5.064 hours/ns, 54.856 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.8       | 17.8       | 17.8       |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13998    | 0.13998    | 0.13998    |   0.0 |  0.77
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.23512    | 0.23512    | 0.23512    |   0.0 |  1.29
Other   |            | 0.054      |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  278410 ave 278410 max 278410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278410
Ave neighs/atom = 139.205
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 = 291.697863909492, Press = -21.4592054887555
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -8090.931    -8090.931   -8169.2673   -8169.2673    303.16952    303.16952    23345.309    23345.309    1339.4764    1339.4764 
    8000   -8089.4157   -8089.4157   -8165.8645   -8165.8645    295.86497    295.86497     23339.98     23339.98    1437.0079    1437.0079 
Loop time of 19.4707 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.437 ns/day, 5.409 hours/ns, 51.359 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.124     | 19.124     | 19.124     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098551   | 0.098551   | 0.098551   |   0.0 |  0.51
Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.00
Modify  | 0.23409    | 0.23409    | 0.23409    |   0.0 |  1.20
Other   |            | 0.01432    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  276960 ave 276960 max 276960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276960
Ave neighs/atom = 138.48
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 = 292.058297407474, Press = -18.6848859854831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8089.4157   -8089.4157   -8165.8645   -8165.8645    295.86497    295.86497     23339.98     23339.98    1437.0079    1437.0079 
    9000   -8089.5839   -8089.5839   -8162.9502   -8162.9502    283.93524    283.93524    23324.683    23324.683    2905.3602    2905.3602 
Loop time of 17.4662 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.947 ns/day, 4.852 hours/ns, 57.253 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.081     | 17.081     | 17.081     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11779    | 0.11779    | 0.11779    |   0.0 |  0.67
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1933     | 0.1933     | 0.1933     |   0.0 |  1.11
Other   |            | 0.07402    |            |       |  0.42

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277756 ave 277756 max 277756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277756
Ave neighs/atom = 138.878
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 = 291.57200043061, Press = -18.1907489224949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8089.5839   -8089.5839   -8162.9502   -8162.9502    283.93524    283.93524    23324.683    23324.683    2905.3602    2905.3602 
   10000   -8088.3844   -8088.3844    -8164.007    -8164.007    292.66763    292.66763    23338.146    23338.146    2382.8103    2382.8103 
Loop time of 23.1989 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.724 ns/day, 6.444 hours/ns, 43.105 timesteps/s
27.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.855     | 22.855     | 22.855     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057547   | 0.057547   | 0.057547   |   0.0 |  0.25
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.21245    | 0.21245    | 0.21245    |   0.0 |  0.92
Other   |            | 0.07367    |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5454 ave 5454 max 5454 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:  277600 ave 277600 max 277600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277600
Ave neighs/atom = 138.8
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 = 291.992569323583, Press = -14.6873579799047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8088.3844   -8088.3844    -8164.007    -8164.007    292.66763    292.66763    23338.146    23338.146    2382.8103    2382.8103 
   11000   -8089.1715   -8089.1715   -8164.1963   -8164.1963    290.35388    290.35388    23352.195    23352.195     812.2407     812.2407 
Loop time of 23.3743 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.696 ns/day, 6.493 hours/ns, 42.782 timesteps/s
27.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.77      | 22.77      | 22.77      |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24768    | 0.24768    | 0.24768    |   0.0 |  1.06
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.32253    | 0.32253    | 0.32253    |   0.0 |  1.38
Other   |            | 0.0338     |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5460 ave 5460 max 5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277650 ave 277650 max 277650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277650
Ave neighs/atom = 138.825
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 = 292.117009557589, Press = -13.6234150068869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8089.1715   -8089.1715   -8164.1963   -8164.1963    290.35388    290.35388    23352.195    23352.195     812.2407     812.2407 
   12000   -8091.2187   -8091.2187   -8168.6366   -8168.6366    299.61525    299.61525    23354.445    23354.445    704.60704    704.60704 
Loop time of 24.6882 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.500 ns/day, 6.858 hours/ns, 40.505 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.038     | 24.038     | 24.038     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20738    | 0.20738    | 0.20738    |   0.0 |  0.84
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34229    | 0.34229    | 0.34229    |   0.0 |  1.39
Other   |            | 0.1005     |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5462 ave 5462 max 5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277758 ave 277758 max 277758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277758
Ave neighs/atom = 138.879
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 = 292.326524144587, Press = -10.736627954375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8091.2187   -8091.2187   -8168.6366   -8168.6366    299.61525    299.61525    23354.445    23354.445    704.60704    704.60704 
   13000    -8087.134    -8087.134   -8161.2215   -8161.2215    286.72641    286.72641    23366.089    23366.089    426.02088    426.02088 
Loop time of 23.0594 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.747 ns/day, 6.405 hours/ns, 43.366 timesteps/s
28.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.344     | 22.344     | 22.344     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098179   | 0.098179   | 0.098179   |   0.0 |  0.43
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.52295    | 0.52295    | 0.52295    |   0.0 |  2.27
Other   |            | 0.09408    |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5457 ave 5457 max 5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  276818 ave 276818 max 276818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276818
Ave neighs/atom = 138.409
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.235841095061, Press = -8.13268545337243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -8087.134    -8087.134   -8161.2215   -8161.2215    286.72641    286.72641    23366.089    23366.089    426.02088    426.02088 
   14000   -8089.1323   -8089.1323   -8165.2764   -8165.2764    294.68571    294.68571    23358.024    23358.024    561.48092    561.48092 
Loop time of 21.5737 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.005 ns/day, 5.993 hours/ns, 46.353 timesteps/s
29.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.271     | 21.271     | 21.271     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036681   | 0.036681   | 0.036681   |   0.0 |  0.17
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.25264    | 0.25264    | 0.25264    |   0.0 |  1.17
Other   |            | 0.01369    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277868 ave 277868 max 277868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277868
Ave neighs/atom = 138.934
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 = 292.280364388414, Press = -10.2609481471198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8089.1323   -8089.1323   -8165.2764   -8165.2764    294.68571    294.68571    23358.024    23358.024    561.48092    561.48092 
   15000    -8087.332    -8087.332   -8163.8814   -8163.8814    296.25404    296.25404    23381.736    23381.736   -787.57756   -787.57756 
Loop time of 22.8843 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.776 ns/day, 6.357 hours/ns, 43.698 timesteps/s
28.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.45      | 22.45      | 22.45      |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077707   | 0.077707   | 0.077707   |   0.0 |  0.34
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32212    | 0.32212    | 0.32212    |   0.0 |  1.41
Other   |            | 0.03405    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5444 ave 5444 max 5444 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:  277534 ave 277534 max 277534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277534
Ave neighs/atom = 138.767
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 = 292.363729852361, Press = -11.9807150025019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -8087.332    -8087.332   -8163.8814   -8163.8814    296.25404    296.25404    23381.736    23381.736   -787.57756   -787.57756 
   16000    -8086.171    -8086.171   -8161.3483   -8161.3483    290.94387    290.94387    23401.842    23401.842   -2091.8668   -2091.8668 
Loop time of 23.2457 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.717 ns/day, 6.457 hours/ns, 43.019 timesteps/s
29.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.763     | 22.763     | 22.763     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14975    | 0.14975    | 0.14975    |   0.0 |  0.64
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29718    | 0.29718    | 0.29718    |   0.0 |  1.28
Other   |            | 0.03538    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5460 ave 5460 max 5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277092 ave 277092 max 277092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277092
Ave neighs/atom = 138.546
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 = 292.800972515871, Press = -7.32422536318008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -8086.171    -8086.171   -8161.3483   -8161.3483    290.94387    290.94387    23401.842    23401.842   -2091.8668   -2091.8668 
   17000   -8089.8926   -8089.8926   -8166.3758   -8166.3758    295.99797    295.99797    23385.209    23385.209   -1577.6562   -1577.6562 
Loop time of 24.3831 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.543 ns/day, 6.773 hours/ns, 41.012 timesteps/s
27.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.553     | 23.553     | 23.553     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26963    | 0.26963    | 0.26963    |   0.0 |  1.11
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.44532    | 0.44532    | 0.44532    |   0.0 |  1.83
Other   |            | 0.1154     |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5457 ave 5457 max 5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277112 ave 277112 max 277112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277112
Ave neighs/atom = 138.556
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 = 292.933015710409, Press = -1.8670134629024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8089.8926   -8089.8926   -8166.3758   -8166.3758    295.99797    295.99797    23385.209    23385.209   -1577.6562   -1577.6562 
   18000   -8089.1492   -8089.1492   -8165.1967   -8165.1967     294.3119     294.3119    23352.466    23352.466    1170.8668    1170.8668 
Loop time of 23.365 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.698 ns/day, 6.490 hours/ns, 42.799 timesteps/s
28.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.847     | 22.847     | 22.847     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14869    | 0.14869    | 0.14869    |   0.0 |  0.64
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.35393    | 0.35393    | 0.35393    |   0.0 |  1.51
Other   |            | 0.01487    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5454 ave 5454 max 5454 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:  277044 ave 277044 max 277044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277044
Ave neighs/atom = 138.522
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 = 293.060097399361, Press = -2.57083458873019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8089.1492   -8089.1492   -8165.1967   -8165.1967     294.3119     294.3119    23352.466    23352.466    1170.8668    1170.8668 
   19000   -8087.7499   -8087.7499   -8163.9254   -8163.9254    294.80707    294.80707    23357.508    23357.508     1113.308     1113.308 
Loop time of 22.9736 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.761 ns/day, 6.382 hours/ns, 43.528 timesteps/s
28.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.441     | 22.441     | 22.441     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067459   | 0.067459   | 0.067459   |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37176    | 0.37176    | 0.37176    |   0.0 |  1.62
Other   |            | 0.09378    |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5444 ave 5444 max 5444 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:  277370 ave 277370 max 277370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277370
Ave neighs/atom = 138.685
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 = 293.072188122884, Press = -1.89679692573314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8087.7499   -8087.7499   -8163.9254   -8163.9254    294.80707    294.80707    23357.508    23357.508     1113.308     1113.308 
   20000   -8090.6387   -8090.6387   -8165.4944   -8165.4944    289.69932    289.69932    23335.821    23335.821    1672.6593    1672.6593 
Loop time of 22.0551 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.917 ns/day, 6.126 hours/ns, 45.341 timesteps/s
30.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.539     | 21.539     | 21.539     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098795   | 0.098795   | 0.098795   |   0.0 |  0.45
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.40319    | 0.40319    | 0.40319    |   0.0 |  1.83
Other   |            | 0.01406    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5439 ave 5439 max 5439 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:  277392 ave 277392 max 277392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277392
Ave neighs/atom = 138.696
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 = 293.141217211562, Press = -3.84829533744588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8090.6387   -8090.6387   -8165.4944   -8165.4944    289.69932    289.69932    23335.821    23335.821    1672.6593    1672.6593 
   21000   -8086.5733   -8086.5733   -8164.8992   -8164.8992    303.12943    303.12943    23340.107    23340.107    1717.4675    1717.4675 
Loop time of 21.6353 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.993 ns/day, 6.010 hours/ns, 46.221 timesteps/s
30.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.07      | 21.07      | 21.07      |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22781    | 0.22781    | 0.22781    |   0.0 |  1.05
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.30371    | 0.30371    | 0.30371    |   0.0 |  1.40
Other   |            | 0.0339     |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5460 ave 5460 max 5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277588 ave 277588 max 277588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277588
Ave neighs/atom = 138.794
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 = 293.204706968703, Press = -7.57113766439988
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8086.5733   -8086.5733   -8164.8992   -8164.8992    303.12943    303.12943    23340.107    23340.107    1717.4675    1717.4675 
   22000    -8088.221    -8088.221   -8163.4932   -8163.4932    291.31152    291.31152    23382.382    23382.382   -1008.8773   -1008.8773 
Loop time of 21.0296 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.108 ns/day, 5.842 hours/ns, 47.552 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.563     | 20.563     | 20.563     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079921   | 0.079921   | 0.079921   |   0.0 |  0.38
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.35234    | 0.35234    | 0.35234    |   0.0 |  1.68
Other   |            | 0.03397    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5455 ave 5455 max 5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277692 ave 277692 max 277692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277692
Ave neighs/atom = 138.846
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 = 293.065864539809, Press = -6.47345521199235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -8088.221    -8088.221   -8163.4932   -8163.4932    291.31152    291.31152    23382.382    23382.382   -1008.8773   -1008.8773 
   23000   -8088.0424   -8088.0424   -8164.7111   -8164.7111    296.71588    296.71588    23388.011    23388.011   -1547.2986   -1547.2986 
Loop time of 21.5013 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.018 ns/day, 5.973 hours/ns, 46.509 timesteps/s
30.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.038     | 21.038     | 21.038     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077195   | 0.077195   | 0.077195   |   0.0 |  0.36
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.37219    | 0.37219    | 0.37219    |   0.0 |  1.73
Other   |            | 0.01387    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5454 ave 5454 max 5454 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:  277334 ave 277334 max 277334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277334
Ave neighs/atom = 138.667
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 = 292.94923710603, Press = -2.8560353565791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8088.0424   -8088.0424   -8164.7111   -8164.7111    296.71588    296.71588    23388.011    23388.011   -1547.2986   -1547.2986 
   24000    -8092.277    -8092.277   -8165.0844   -8165.0844    281.77202    281.77202    23367.137    23367.137   -37.430199   -37.430199 
Loop time of 19.7275 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.380 ns/day, 5.480 hours/ns, 50.691 timesteps/s
33.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.152     | 19.152     | 19.152     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17825    | 0.17825    | 0.17825    |   0.0 |  0.90
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.38331    | 0.38331    | 0.38331    |   0.0 |  1.94
Other   |            | 0.01395    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5440 ave 5440 max 5440 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:  277174 ave 277174 max 277174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277174
Ave neighs/atom = 138.587
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 = 292.947991562607, Press = -1.39545621821222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -8092.277    -8092.277   -8165.0844   -8165.0844    281.77202    281.77202    23367.137    23367.137   -37.430199   -37.430199 
   25000   -8086.9834   -8086.9834   -8164.0272   -8164.0272    298.16756    298.16756    23359.818    23359.818     684.7983     684.7983 
Loop time of 21.2276 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.070 ns/day, 5.897 hours/ns, 47.109 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.643     | 20.643     | 20.643     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2078     | 0.2078     | 0.2078     |   0.0 |  0.98
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.33308    | 0.33308    | 0.33308    |   0.0 |  1.57
Other   |            | 0.044      |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5457 ave 5457 max 5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277346 ave 277346 max 277346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277346
Ave neighs/atom = 138.673
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 = 292.918895125496, Press = -0.91524491529891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8086.9834   -8086.9834   -8164.0272   -8164.0272    298.16756    298.16756    23359.818    23359.818     684.7983     684.7983 
   26000   -8092.8635   -8092.8635   -8165.6639   -8165.6639    281.74477    281.74477    23349.827    23349.827    722.75928    722.75928 
Loop time of 19.2644 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.485 ns/day, 5.351 hours/ns, 51.909 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    | 18.605     | 18.605     | 18.605     |   0.0 | 96.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2728     | 0.2728     | 0.2728     |   0.0 |  1.42
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29265    | 0.29265    | 0.29265    |   0.0 |  1.52
Other   |            | 0.09438    |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5456 ave 5456 max 5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277528 ave 277528 max 277528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277528
Ave neighs/atom = 138.764
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 = 292.964290971837, Press = -2.23468839262486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8092.8635   -8092.8635   -8165.6639   -8165.6639    281.74477    281.74477    23349.827    23349.827    722.75928    722.75928 
   27000   -8088.4833   -8088.4833   -8165.9218   -8165.9218    299.69496    299.69496    23355.684    23355.684    697.95345    697.95345 
Loop time of 19.7018 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.385 ns/day, 5.473 hours/ns, 50.757 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.154     | 19.154     | 19.154     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13863    | 0.13863    | 0.13863    |   0.0 |  0.70
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.31442    | 0.31442    | 0.31442    |   0.0 |  1.60
Other   |            | 0.0944     |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5455 ave 5455 max 5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277518 ave 277518 max 277518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277518
Ave neighs/atom = 138.759
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 = 292.905459884732, Press = -3.41669594042561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8088.4833   -8088.4833   -8165.9218   -8165.9218    299.69496    299.69496    23355.684    23355.684    697.95345    697.95345 
   28000   -8089.4976   -8089.4976   -8165.7683   -8165.7683    295.17554    295.17554    23362.133    23362.133    94.669499    94.669499 
Loop time of 19.678 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.391 ns/day, 5.466 hours/ns, 50.818 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    | 19.126     | 19.126     | 19.126     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10627    | 0.10627    | 0.10627    |   0.0 |  0.54
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.39133    | 0.39133    | 0.39133    |   0.0 |  1.99
Other   |            | 0.05466    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5458 ave 5458 max 5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277352 ave 277352 max 277352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277352
Ave neighs/atom = 138.676
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 = 292.901474181801, Press = -4.30945702191476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8089.4976   -8089.4976   -8165.7683   -8165.7683    295.17554    295.17554    23362.133    23362.133    94.669499    94.669499 
   29000   -8088.4151   -8088.4151   -8165.3934   -8165.3934    297.91406    297.91406    23387.016    23387.016   -1424.5304   -1424.5304 
Loop time of 19.8417 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.354 ns/day, 5.512 hours/ns, 50.399 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.417     | 19.417     | 19.417     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13367    | 0.13367    | 0.13367    |   0.0 |  0.67
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.27558    | 0.27558    | 0.27558    |   0.0 |  1.39
Other   |            | 0.0154     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5453 ave 5453 max 5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277272 ave 277272 max 277272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277272
Ave neighs/atom = 138.636
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 = 292.94425143582, Press = -6.1873565334705
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8088.4151   -8088.4151   -8165.3934   -8165.3934    297.91406    297.91406    23387.016    23387.016   -1424.5304   -1424.5304 
   30000   -8091.9681   -8091.9681   -8165.6943   -8165.6943    285.32795    285.32795    23405.737    23405.737   -2767.0006   -2767.0006 
Loop time of 19.3789 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.458 ns/day, 5.383 hours/ns, 51.602 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.927     | 18.927     | 18.927     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13947    | 0.13947    | 0.13947    |   0.0 |  0.72
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.29699    | 0.29699    | 0.29699    |   0.0 |  1.53
Other   |            | 0.01494    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277270 ave 277270 max 277270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277270
Ave neighs/atom = 138.635
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 = 292.875825624883, Press = -3.63769669103234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8091.9681   -8091.9681   -8165.6943   -8165.6943    285.32795    285.32795    23405.737    23405.737   -2767.0006   -2767.0006 
   31000   -8089.5202   -8089.5202   -8164.7486   -8164.7486    291.14162    291.14162    23392.835    23392.835   -1974.2782   -1974.2782 
Loop time of 16.8335 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.133 ns/day, 4.676 hours/ns, 59.405 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.415     | 16.415     | 16.415     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097975   | 0.097975   | 0.097975   |   0.0 |  0.58
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.27517    | 0.27517    | 0.27517    |   0.0 |  1.63
Other   |            | 0.04541    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5436 ave 5436 max 5436 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:  276696 ave 276696 max 276696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276696
Ave neighs/atom = 138.348
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 = 292.93550820391, Press = -1.87486511427584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8089.5202   -8089.5202   -8164.7486   -8164.7486    291.14162    291.14162    23392.835    23392.835   -1974.2782   -1974.2782 
   32000   -8090.9177   -8090.9177   -8165.0941   -8165.0941    287.07029    287.07029    23372.223    23372.223    -555.3019    -555.3019 
Loop time of 18.2211 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.742 ns/day, 5.061 hours/ns, 54.881 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.804     | 17.804     | 17.804     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11859    | 0.11859    | 0.11859    |   0.0 |  0.65
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.28433    | 0.28433    | 0.28433    |   0.0 |  1.56
Other   |            | 0.01431    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277080 ave 277080 max 277080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277080
Ave neighs/atom = 138.54
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 = 292.98329714111, Press = -0.909204091146359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8090.9177   -8090.9177   -8165.0941   -8165.0941    287.07029    287.07029    23372.223    23372.223    -555.3019    -555.3019 
   33000   -8088.0403   -8088.0403   -8164.8339   -8164.8339    297.19897    297.19897    23349.575    23349.575    1018.3708    1018.3708 
Loop time of 18.337 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.712 ns/day, 5.094 hours/ns, 54.534 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.873     | 17.873     | 17.873     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081381   | 0.081381   | 0.081381   |   0.0 |  0.44
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.34778    | 0.34778    | 0.34778    |   0.0 |  1.90
Other   |            | 0.03465    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277366 ave 277366 max 277366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277366
Ave neighs/atom = 138.683
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
23365.7356723869

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0