# 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 2.855258293449879*${_u_distance}
variable latticeconst_converted equal 2.855258293449879*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85525829344988
Lattice spacing in x,y,z = 2.85526 2.85526 2.85526
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5526 28.5526 28.5526)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000304937 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_2003Potential5_Fe__MO_942420706858_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 23277.4930155375    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23277.4930155375/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23277.4930155375/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23277.4930155375/(1*1*${_u_distance})
variable      V0_metal equal 23277.4930155375/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23277.4930155375*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23277.4930155375 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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    -8202.789    -8202.789   -8268.2007   -8268.2007       253.15       253.15    23277.493    23277.493    3001.5102    3001.5102 
    1000   -8135.7815   -8135.7815   -8201.0914   -8201.0914    252.75586    252.75586    23264.771    23264.771    106.01141    106.01141 
Loop time of 17.0551 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.066 ns/day, 4.738 hours/ns, 58.633 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.692     | 16.692     | 16.692     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16       | 0.16       | 0.16       |   0.0 |  0.94
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.18841    | 0.18841    | 0.18841    |   0.0 |  1.10
Other   |            | 0.01428    |            |       |  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:  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   -8135.7815   -8135.7815   -8201.0914   -8201.0914    252.75586    252.75586    23264.771    23264.771    106.01141    106.01141 
    2000   -8134.1325   -8134.1325   -8200.3639   -8200.3639     256.3224     256.3224    23284.278    23284.278   -1197.7926   -1197.7926 
Loop time of 16.9439 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.099 ns/day, 4.707 hours/ns, 59.018 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.576     | 16.576     | 16.576     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096656   | 0.096656   | 0.096656   |   0.0 |  0.57
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.23695    | 0.23695    | 0.23695    |   0.0 |  1.40
Other   |            | 0.0339     |            |       |  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:  341044 ave 341044 max 341044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341044
Ave neighs/atom = 170.522
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 = 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   -8134.1325   -8134.1325   -8200.3639   -8200.3639     256.3224     256.3224    23284.278    23284.278   -1197.7926   -1197.7926 
    3000   -8136.8898   -8136.8898   -8201.3301   -8201.3301    249.39047    249.39047    23264.787    23264.787    443.71737    443.71737 
Loop time of 18.0227 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.794 ns/day, 5.006 hours/ns, 55.485 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.724     | 17.724     | 17.724     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.117      | 0.117      | 0.117      |   0.0 |  0.65
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.1479     | 0.1479     | 0.1479     |   0.0 |  0.82
Other   |            | 0.03401    |            |       |  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:  340566 ave 340566 max 340566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340566
Ave neighs/atom = 170.283
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -8136.8898   -8136.8898   -8201.3301   -8201.3301    249.39047    249.39047    23264.787    23264.787    443.71737    443.71737 
    4000   -8133.5406   -8133.5406   -8199.0832   -8199.0832    253.65693    253.65693    23306.711    23306.711   -2599.6016   -2599.6016 
Loop time of 17.0415 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.070 ns/day, 4.734 hours/ns, 58.680 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.72      | 16.72      | 16.72      |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078115   | 0.078115   | 0.078115   |   0.0 |  0.46
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.22882    | 0.22882    | 0.22882    |   0.0 |  1.34
Other   |            | 0.01425    |            |       |  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:  340502 ave 340502 max 340502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340502
Ave neighs/atom = 170.251
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 = 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   -8133.5406   -8133.5406   -8199.0832   -8199.0832    253.65693    253.65693    23306.711    23306.711   -2599.6016   -2599.6016 
    5000   -8136.8506   -8136.8506   -8203.3847   -8203.3847    257.49392    257.49392    23227.585    23227.585    3423.5107    3423.5107 
Loop time of 18.2305 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.739 ns/day, 5.064 hours/ns, 54.853 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.858     | 17.858     | 17.858     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098098   | 0.098098   | 0.098098   |   0.0 |  0.54
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.25959    | 0.25959    | 0.25959    |   0.0 |  1.42
Other   |            | 0.01444    |            |       |  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:  340430 ave 340430 max 340430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340430
Ave neighs/atom = 170.215
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.889705655285, Press = -226.844092550203
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   -8136.8506   -8136.8506   -8203.3847   -8203.3847    257.49392    257.49392    23227.585    23227.585    3423.5107    3423.5107 
    6000   -8133.9546   -8133.9546   -8198.1472   -8198.1472    248.43235    248.43235    23327.855    23327.855   -4187.3665   -4187.3665 
Loop time of 18.2585 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.732 ns/day, 5.072 hours/ns, 54.769 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.893     | 17.893     | 17.893     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05809    | 0.05809    | 0.05809    |   0.0 |  0.32
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.27314    | 0.27314    | 0.27314    |   0.0 |  1.50
Other   |            | 0.03458    |            |       |  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:  340906 ave 340906 max 340906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340906
Ave neighs/atom = 170.453
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 = 251.636408744901, Press = -22.6840190473935
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   -8133.9546   -8133.9546   -8198.1472   -8198.1472    248.43235    248.43235    23327.855    23327.855   -4187.3665   -4187.3665 
    7000   -8135.7108   -8135.7108   -8201.8077   -8201.8077    255.80192    255.80192    23251.305    23251.305    1489.9655    1489.9655 
Loop time of 18.1335 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.765 ns/day, 5.037 hours/ns, 55.147 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.788     | 17.788     | 17.788     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038462   | 0.038462   | 0.038462   |   0.0 |  0.21
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.25276    | 0.25276    | 0.25276    |   0.0 |  1.39
Other   |            | 0.05435    |            |       |  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:  340128 ave 340128 max 340128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340128
Ave neighs/atom = 170.064
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.579094460849, Press = -33.1646898484637
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   -8135.7108   -8135.7108   -8201.8077   -8201.8077    255.80192    255.80192    23251.305    23251.305    1489.9655    1489.9655 
    8000   -8132.8341   -8132.8341   -8198.9505   -8198.9505    255.87713    255.87713    23287.981    23287.981   -1339.1114   -1339.1114 
Loop time of 18.1791 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.753 ns/day, 5.050 hours/ns, 55.008 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.816     | 17.816     | 17.816     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077686   | 0.077686   | 0.077686   |   0.0 |  0.43
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.23129    | 0.23129    | 0.23129    |   0.0 |  1.27
Other   |            | 0.05411    |            |       |  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:  340746 ave 340746 max 340746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340746
Ave neighs/atom = 170.373
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.920181561535, Press = -24.0669081406885
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   -8132.8341   -8132.8341   -8198.9505   -8198.9505    255.87713    255.87713    23287.981    23287.981   -1339.1114   -1339.1114 
    9000   -8134.4395   -8134.4395     -8201.51     -8201.51    259.56982    259.56982    23266.905    23266.905    359.17444    359.17444 
Loop time of 19.4123 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.451 ns/day, 5.392 hours/ns, 51.514 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.016     | 19.016     | 19.016     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077842   | 0.077842   | 0.077842   |   0.0 |  0.40
Output  | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 |   0.0 |  0.00
Modify  | 0.26409    | 0.26409    | 0.26409    |   0.0 |  1.36
Other   |            | 0.0542     |            |       |  0.28

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:  340662 ave 340662 max 340662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340662
Ave neighs/atom = 170.331
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.226376393318, Press = 0.821539509519719
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   -8134.4395   -8134.4395     -8201.51     -8201.51    259.56982    259.56982    23266.905    23266.905    359.17444    359.17444 
   10000   -8136.1888   -8136.1888   -8203.4343   -8203.4343    260.24702    260.24702    23288.265    23288.265   -1240.8203   -1240.8203 
Loop time of 20.8869 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.137 ns/day, 5.802 hours/ns, 47.877 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    | 20.384     | 20.384     | 20.384     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13735    | 0.13735    | 0.13735    |   0.0 |  0.66
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.33173    | 0.33173    | 0.33173    |   0.0 |  1.59
Other   |            | 0.03412    |            |       |  0.16

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:  340624 ave 340624 max 340624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340624
Ave neighs/atom = 170.312
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.286584835662, Press = -25.1059289751303
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   -8136.1888   -8136.1888   -8203.4343   -8203.4343    260.24702    260.24702    23288.265    23288.265   -1240.8203   -1240.8203 
   11000   -8133.7033   -8133.7033   -8201.3455   -8201.3455    261.78253    261.78253    23261.221    23261.221    1202.3898    1202.3898 
Loop time of 20.4205 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.231 ns/day, 5.672 hours/ns, 48.970 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.939     | 19.939     | 19.939     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24425    | 0.24425    | 0.24425    |   0.0 |  1.20
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18832    | 0.18832    | 0.18832    |   0.0 |  0.92
Other   |            | 0.04879    |            |       |  0.24

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:  340402 ave 340402 max 340402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340402
Ave neighs/atom = 170.201
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.297642883566, Press = -3.38277673509824
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   -8133.7033   -8133.7033   -8201.3455   -8201.3455    261.78253    261.78253    23261.221    23261.221    1202.3898    1202.3898 
   12000   -8135.9504   -8135.9504   -8201.7502   -8201.7502    254.65184    254.65184    23276.405    23276.405   -356.42606   -356.42606 
Loop time of 20.3496 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.246 ns/day, 5.653 hours/ns, 49.141 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    | 19.826     | 19.826     | 19.826     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1174     | 0.1174     | 0.1174     |   0.0 |  0.58
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.35179    | 0.35179    | 0.35179    |   0.0 |  1.73
Other   |            | 0.05457    |            |       |  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:  340602 ave 340602 max 340602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340602
Ave neighs/atom = 170.301
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.63186439187, Press = -3.96923766459806
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   -8135.9504   -8135.9504   -8201.7502   -8201.7502    254.65184    254.65184    23276.405    23276.405   -356.42606   -356.42606 
   13000   -8133.0712   -8133.0712    -8197.999    -8197.999    251.27733    251.27733    23270.436    23270.436    249.76437    249.76437 
Loop time of 20.5142 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.212 ns/day, 5.698 hours/ns, 48.747 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    | 20.048     | 20.048     | 20.048     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097319   | 0.097319   | 0.097319   |   0.0 |  0.47
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.31511    | 0.31511    | 0.31511    |   0.0 |  1.54
Other   |            | 0.05419    |            |       |  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:  340478 ave 340478 max 340478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340478
Ave neighs/atom = 170.239
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.902771548162, Press = -8.32284185528187
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   -8133.0712   -8133.0712    -8197.999    -8197.999    251.27733    251.27733    23270.436    23270.436    249.76437    249.76437 
   14000   -8138.0352   -8138.0352   -8203.9457   -8203.9457    255.08072    255.08072    23280.966    23280.966   -733.51116   -733.51116 
Loop time of 20.9658 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.121 ns/day, 5.824 hours/ns, 47.697 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    | 20.471     | 20.471     | 20.471     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13775    | 0.13775    | 0.13775    |   0.0 |  0.66
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.32269    | 0.32269    | 0.32269    |   0.0 |  1.54
Other   |            | 0.03395    |            |       |  0.16

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:  340734 ave 340734 max 340734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340734
Ave neighs/atom = 170.367
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.852102670423, Press = -4.36134727572866
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   -8138.0352   -8138.0352   -8203.9457   -8203.9457    255.08072    255.08072    23280.966    23280.966   -733.51116   -733.51116 
   15000   -8133.5497   -8133.5497   -8202.0689   -8202.0689    265.17642    265.17642    23262.027    23262.027    1132.3194    1132.3194 
Loop time of 21.6276 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.995 ns/day, 6.008 hours/ns, 46.237 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.25      | 21.25      | 21.25      |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092102   | 0.092102   | 0.092102   |   0.0 |  0.43
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23103    | 0.23103    | 0.23103    |   0.0 |  1.07
Other   |            | 0.05469    |            |       |  0.25

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:  340562 ave 340562 max 340562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340562
Ave neighs/atom = 170.281
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.637154146654, Press = -2.55856483477397
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   -8133.5497   -8133.5497   -8202.0689   -8202.0689    265.17642    265.17642    23262.027    23262.027    1132.3194    1132.3194 
   16000   -8134.2604   -8134.2604   -8200.7871   -8200.7871    257.46521    257.46521    23288.268    23288.268   -777.49817   -777.49817 
Loop time of 20.9392 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.126 ns/day, 5.816 hours/ns, 47.757 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.412     | 20.412     | 20.412     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17831    | 0.17831    | 0.17831    |   0.0 |  0.85
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.33395    | 0.33395    | 0.33395    |   0.0 |  1.59
Other   |            | 0.01444    |            |       |  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:  340770 ave 340770 max 340770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340770
Ave neighs/atom = 170.385
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.675711073802, Press = -4.91247611461083
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   -8134.2604   -8134.2604   -8200.7871   -8200.7871    257.46521    257.46521    23288.268    23288.268   -777.49817   -777.49817 
   17000   -8135.6541   -8135.6541   -8201.9424   -8201.9424    256.54272    256.54272    23254.454    23254.454    1063.0208    1063.0208 
Loop time of 24.4712 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.531 ns/day, 6.798 hours/ns, 40.864 timesteps/s
30.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.157     | 24.157     | 24.157     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067224   | 0.067224   | 0.067224   |   0.0 |  0.27
Output  | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 |   0.0 |  0.00
Modify  | 0.21266    | 0.21266    | 0.21266    |   0.0 |  0.87
Other   |            | 0.03442    |            |       |  0.14

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:  340524 ave 340524 max 340524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340524
Ave neighs/atom = 170.262
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.89929560619, Press = -7.46126988028124
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   -8135.6541   -8135.6541   -8201.9424   -8201.9424    256.54272    256.54272    23254.454    23254.454    1063.0208    1063.0208 
   18000   -8134.1029   -8134.1029   -8200.8581   -8200.8581    258.34928    258.34928    23276.282    23276.282   -308.72461   -308.72461 
Loop time of 27.4271 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.150 ns/day, 7.619 hours/ns, 36.460 timesteps/s
27.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.993     | 26.993     | 26.993     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14733    | 0.14733    | 0.14733    |   0.0 |  0.54
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18225    | 0.18225    | 0.18225    |   0.0 |  0.66
Other   |            | 0.104      |            |       |  0.38

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:  340796 ave 340796 max 340796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340796
Ave neighs/atom = 170.398
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.025757926839, Press = -1.24230490370093
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   -8134.1029   -8134.1029   -8200.8581   -8200.8581    258.34928    258.34928    23276.282    23276.282   -308.72461   -308.72461 
   19000   -8136.3751   -8136.3751   -8201.1041   -8201.1041    250.50796    250.50796    23264.171    23264.171    628.41264    628.41264 
Loop time of 24.6239 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.509 ns/day, 6.840 hours/ns, 40.611 timesteps/s
30.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.185     | 24.185     | 24.185     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067051   | 0.067051   | 0.067051   |   0.0 |  0.27
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.33788    | 0.33788    | 0.33788    |   0.0 |  1.37
Other   |            | 0.03426    |            |       |  0.14

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:  340538 ave 340538 max 340538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340538
Ave neighs/atom = 170.269
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.063413777116, Press = -2.32895424574541
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   -8136.3751   -8136.3751   -8201.1041   -8201.1041    250.50796    250.50796    23264.171    23264.171    628.41264    628.41264 
   20000    -8133.304    -8133.304   -8198.5812   -8198.5812    252.62982    252.62982     23282.14     23282.14   -889.99889   -889.99889 
Loop time of 23.5092 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.675 ns/day, 6.530 hours/ns, 42.537 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.955     | 22.955     | 22.955     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20384    | 0.20384    | 0.20384    |   0.0 |  0.87
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.31645    | 0.31645    | 0.31645    |   0.0 |  1.35
Other   |            | 0.03411    |            |       |  0.15

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:  340732 ave 340732 max 340732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340732
Ave neighs/atom = 170.366
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.15902413745, Press = -6.58686446981197
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    -8133.304    -8133.304   -8198.5812   -8198.5812    252.62982    252.62982     23282.14     23282.14   -889.99889   -889.99889 
   21000   -8135.8777   -8135.8777   -8200.1674   -8200.1674    248.80773    248.80773     23246.22     23246.22    1978.5991    1978.5991 
Loop time of 25.5383 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.383 ns/day, 7.094 hours/ns, 39.157 timesteps/s
28.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.893     | 24.893     | 24.893     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28775    | 0.28775    | 0.28775    |   0.0 |  1.13
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.29278    | 0.29278    | 0.29278    |   0.0 |  1.15
Other   |            | 0.0645     |            |       |  0.25

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:  340700 ave 340700 max 340700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340700
Ave neighs/atom = 170.35
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.138978389698, Press = 0.203121860583073
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   -8135.8777   -8135.8777   -8200.1674   -8200.1674    248.80773    248.80773     23246.22     23246.22    1978.5991    1978.5991 
   22000   -8131.3372   -8131.3372   -8198.1556   -8198.1556    258.59425    258.59425    23272.966    23272.966   -138.55916   -138.55916 
Loop time of 25.7608 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.354 ns/day, 7.156 hours/ns, 38.819 timesteps/s
28.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.286     | 25.286     | 25.286     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16731    | 0.16731    | 0.16731    |   0.0 |  0.65
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22346    | 0.22346    | 0.22346    |   0.0 |  0.87
Other   |            | 0.08396    |            |       |  0.33

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:  340910 ave 340910 max 340910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340910
Ave neighs/atom = 170.455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.179788922956, Press = -5.57223045719692
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   -8131.3372   -8131.3372   -8198.1556   -8198.1556    258.59425    258.59425    23272.966    23272.966   -138.55916   -138.55916 
   23000   -8135.5087   -8135.5087   -8200.1778   -8200.1778     250.2762     250.2762    23294.573    23294.573   -1769.9465   -1769.9465 
Loop time of 28.9933 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.980 ns/day, 8.054 hours/ns, 34.491 timesteps/s
26.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.312     | 28.312     | 28.312     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13941    | 0.13941    | 0.13941    |   0.0 |  0.48
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.49644    | 0.49644    | 0.49644    |   0.0 |  1.71
Other   |            | 0.04509    |            |       |  0.16

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:  340712 ave 340712 max 340712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340712
Ave neighs/atom = 170.356
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.255793455857, Press = -0.65291137750922
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   -8135.5087   -8135.5087   -8200.1778   -8200.1778     250.2762     250.2762    23294.573    23294.573   -1769.9465   -1769.9465 
   24000   -8134.9853   -8134.9853   -8199.4818   -8199.4818    249.60801    249.60801     23246.84     23246.84    1723.1675    1723.1675 
Loop time of 26.3715 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.276 ns/day, 7.325 hours/ns, 37.920 timesteps/s
28.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.053     | 26.053     | 26.053     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099056   | 0.099056   | 0.099056   |   0.0 |  0.38
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.18416    | 0.18416    | 0.18416    |   0.0 |  0.70
Other   |            | 0.03491    |            |       |  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:  340468 ave 340468 max 340468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340468
Ave neighs/atom = 170.234
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.138461768294, Press = -6.51404789780652
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   -8134.9853   -8134.9853   -8199.4818   -8199.4818    249.60801    249.60801     23246.84     23246.84    1723.1675    1723.1675 
   25000   -8137.3394   -8137.3394   -8199.9816   -8199.9816    242.43208    242.43208    23275.109    23275.109   -587.10358   -587.10358 
Loop time of 25.498 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.389 ns/day, 7.083 hours/ns, 39.219 timesteps/s
29.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.983     | 24.983     | 24.983     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13762    | 0.13762    | 0.13762    |   0.0 |  0.54
Output  | 0.030097   | 0.030097   | 0.030097   |   0.0 |  0.12
Modify  | 0.31329    | 0.31329    | 0.31329    |   0.0 |  1.23
Other   |            | 0.0342     |            |       |  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:  340898 ave 340898 max 340898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340898
Ave neighs/atom = 170.449
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.073591443831, Press = -0.921850188297832
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   -8137.3394   -8137.3394   -8199.9816   -8199.9816    242.43208    242.43208    23275.109    23275.109   -587.10358   -587.10358 
   26000   -8133.9819   -8133.9819   -8198.6391   -8198.6391    250.23019    250.23019     23262.75     23262.75    786.90951    786.90951 
Loop time of 25.2974 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.415 ns/day, 7.027 hours/ns, 39.530 timesteps/s
29.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.94      | 24.94      | 24.94      |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12888    | 0.12888    | 0.12888    |   0.0 |  0.51
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.21436    | 0.21436    | 0.21436    |   0.0 |  0.85
Other   |            | 0.01442    |            |       |  0.06

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:  340590 ave 340590 max 340590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340590
Ave neighs/atom = 170.295
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 = 253.132567625469, Press = -3.65166048108603
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   -8133.9819   -8133.9819   -8198.6391   -8198.6391    250.23019    250.23019     23262.75     23262.75    786.90951    786.90951 
   27000   -8134.9339   -8134.9339   -8199.2177   -8199.2177    248.78497    248.78497     23281.31     23281.31   -600.44566   -600.44566 
Loop time of 24.5064 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.526 ns/day, 6.807 hours/ns, 40.806 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    | 23.968     | 23.968     | 23.968     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25892    | 0.25892    | 0.25892    |   0.0 |  1.06
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24461    | 0.24461    | 0.24461    |   0.0 |  1.00
Other   |            | 0.03445    |            |       |  0.14

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:  340664 ave 340664 max 340664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340664
Ave neighs/atom = 170.332
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.166992724149, Press = -2.40533783130975
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   -8134.9339   -8134.9339   -8199.2177   -8199.2177    248.78497    248.78497     23281.31     23281.31   -600.44566   -600.44566 
   28000   -8137.8607   -8137.8607   -8200.8659   -8200.8659    243.83677    243.83677    23245.275    23245.275    1873.2036    1873.2036 
Loop time of 24.1057 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.584 ns/day, 6.696 hours/ns, 41.484 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    | 23.534     | 23.534     | 23.534     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10784    | 0.10784    | 0.10784    |   0.0 |  0.45
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.32923    | 0.32923    | 0.32923    |   0.0 |  1.37
Other   |            | 0.1345     |            |       |  0.56

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:  340616 ave 340616 max 340616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340616
Ave neighs/atom = 170.308
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.219115568122, Press = -3.23974359708472
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   -8137.8607   -8137.8607   -8200.8659   -8200.8659    243.83677    243.83677    23245.275    23245.275    1873.2036    1873.2036 
   29000   -8134.1696   -8134.1696   -8201.4148   -8201.4148    260.24588    260.24588    23276.731    23276.731   -158.79862   -158.79862 
Loop time of 23.1516 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.732 ns/day, 6.431 hours/ns, 43.194 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.597     | 22.597     | 22.597     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12716    | 0.12716    | 0.12716    |   0.0 |  0.55
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.38314    | 0.38314    | 0.38314    |   0.0 |  1.65
Other   |            | 0.04422    |            |       |  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:  340862 ave 340862 max 340862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340862
Ave neighs/atom = 170.431
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.153995803974, Press = -1.76682035186879
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   -8134.1696   -8134.1696   -8201.4148   -8201.4148    260.24588    260.24588    23276.731    23276.731   -158.79862   -158.79862 
   30000   -8135.9394   -8135.9394   -8199.9731   -8199.9731    247.81709    247.81709    23279.105    23279.105   -534.61839   -534.61839 
Loop time of 23.6796 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.649 ns/day, 6.578 hours/ns, 42.230 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.355     | 23.355     | 23.355     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057809   | 0.057809   | 0.057809   |   0.0 |  0.24
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.21264    | 0.21264    | 0.21264    |   0.0 |  0.90
Other   |            | 0.05395    |            |       |  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:  340524 ave 340524 max 340524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340524
Ave neighs/atom = 170.262
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.151339259318, Press = -2.74546014958842
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   -8135.9394   -8135.9394   -8199.9731   -8199.9731    247.81709    247.81709    23279.105    23279.105   -534.61839   -534.61839 
   31000   -8132.6095   -8132.6095   -8201.2107   -8201.2107    265.49358    265.49358    23249.161    23249.161     2092.389     2092.389 
Loop time of 22.9223 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.769 ns/day, 6.367 hours/ns, 43.626 timesteps/s
32.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.563     | 22.563     | 22.563     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076838   | 0.076838   | 0.076838   |   0.0 |  0.34
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.26814    | 0.26814    | 0.26814    |   0.0 |  1.17
Other   |            | 0.01423    |            |       |  0.06

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:  340562 ave 340562 max 340562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340562
Ave neighs/atom = 170.281
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.156873246391, Press = -1.2534869497293
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   -8132.6095   -8132.6095   -8201.2107   -8201.2107    265.49358    265.49358    23249.161    23249.161     2092.389     2092.389 
   32000   -8133.3985   -8133.3985    -8200.029    -8200.029    257.86689    257.86689    23297.714    23297.714   -1751.3116   -1751.3116 
Loop time of 20.9093 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.132 ns/day, 5.808 hours/ns, 47.826 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.543     | 20.543     | 20.543     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1177     | 0.1177     | 0.1177     |   0.0 |  0.56
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.21404    | 0.21404    | 0.21404    |   0.0 |  1.02
Other   |            | 0.0342     |            |       |  0.16

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:  340804 ave 340804 max 340804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340804
Ave neighs/atom = 170.402
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.147284654649, Press = -4.66225079800117
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   -8133.3985   -8133.3985    -8200.029    -8200.029    257.86689    257.86689    23297.714    23297.714   -1751.3116   -1751.3116 
   33000   -8134.0861   -8134.0861   -8199.8802   -8199.8802     254.6302     254.6302     23246.26     23246.26    1830.9021    1830.9021 
Loop time of 22.6873 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.808 ns/day, 6.302 hours/ns, 44.078 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    | 22.136     | 22.136     | 22.136     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11926    | 0.11926    | 0.11926    |   0.0 |  0.53
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.31612    | 0.31612    | 0.31612    |   0.0 |  1.39
Other   |            | 0.1156     |            |       |  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:  340564 ave 340564 max 340564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340564
Ave neighs/atom = 170.282
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23272.3393083213

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0