# 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 2.859877958893776*${_u_distance}
variable latticeconst_converted equal 2.859877958893776*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85987795889378
Lattice spacing in x,y,z = 2.85988 2.85988 2.85988
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5988 28.5988 28.5988)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000333071 secs

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

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style tersoff/zbl
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXE6nBy9/Fe_Byggmastar.tersoff.zbl Fe
Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXE6nBy9/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11
#=== END kim_interactions ====================================


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 23390.6613854917    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23390.6613854917/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23390.6613854917/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23390.6613854917/(1*1*${_u_distance})
variable      V0_metal equal 23390.6613854917/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23390.6613854917*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23390.6613854917 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 5.46
  ghost atom cutoff = 5.46
  binsize = 2.73, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair tersoff/zbl, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0     -8611.26     -8611.26    -8697.343    -8697.343       333.15       333.15    23390.661    23390.661    3930.8991    3930.8991 
    1000   -8526.3547   -8526.3547   -8614.3203   -8614.3203    340.43586    340.43586    23640.754    23640.754   -1724.5572   -1724.5572 
Loop time of 71.433 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.210 ns/day, 19.843 hours/ns, 13.999 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.243     | 71.243     | 71.243     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018002   | 0.018002   | 0.018002   |   0.0 |  0.03
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.14269    | 0.14269    | 0.14269    |   0.0 |  0.20
Other   |            | 0.02902    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8526.3547   -8526.3547   -8614.3203   -8614.3203    340.43586    340.43586    23640.754    23640.754   -1724.5572   -1724.5572 
    2000   -8521.8405   -8521.8405   -8611.8996   -8611.8996    348.53797    348.53797    23659.603    23659.603   -1748.3168   -1748.3168 
Loop time of 67.4195 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.282 ns/day, 18.728 hours/ns, 14.832 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.294     | 67.294     | 67.294     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018005   | 0.018005   | 0.018005   |   0.0 |  0.03
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.098616   | 0.098616   | 0.098616   |   0.0 |  0.15
Other   |            | 0.008901   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2943 ave 2943 max 2943 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:  116038 ave 116038 max 116038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116038
Ave neighs/atom = 58.019
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) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8521.8405   -8521.8405   -8611.8996   -8611.8996    348.53797    348.53797    23659.603    23659.603   -1748.3168   -1748.3168 
    3000    -8527.886    -8527.886   -8612.7046   -8612.7046     328.2564     328.2564    23606.623    23606.623    768.45796    768.45796 
Loop time of 68.491 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.261 ns/day, 19.025 hours/ns, 14.600 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.343     | 68.343     | 68.343     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017989   | 0.017989   | 0.017989   |   0.0 |  0.03
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.1212     | 0.1212     | 0.1212     |   0.0 |  0.18
Other   |            | 0.009021   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116014 ave 116014 max 116014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116014
Ave neighs/atom = 58.007
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) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -8527.886    -8527.886   -8612.7046   -8612.7046     328.2564     328.2564    23606.623    23606.623    768.45796    768.45796 
    4000    -8522.685    -8522.685   -8612.1924   -8612.1924    346.40311    346.40311    23632.322    23632.322   -417.67319   -417.67319 
Loop time of 69.1033 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.250 ns/day, 19.195 hours/ns, 14.471 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.975     | 68.975     | 68.975     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018527   | 0.018527   | 0.018527   |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.10001    | 0.10001    | 0.10001    |   0.0 |  0.14
Other   |            | 0.009386   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116036 ave 116036 max 116036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116036
Ave neighs/atom = 58.018
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) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -8522.685    -8522.685   -8612.1924   -8612.1924    346.40311    346.40311    23632.322    23632.322   -417.67319   -417.67319 
    5000   -8526.1515   -8526.1515    -8614.411    -8614.411    341.57314    341.57314    23636.144    23636.144   -876.03074   -876.03074 
Loop time of 69.9639 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.235 ns/day, 19.434 hours/ns, 14.293 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.775     | 69.775     | 69.775     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038537   | 0.038537   | 0.038537   |   0.0 |  0.06
Output  | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 |   0.0 |  0.00
Modify  | 0.14111    | 0.14111    | 0.14111    |   0.0 |  0.20
Other   |            | 0.00948    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116036 ave 116036 max 116036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116036
Ave neighs/atom = 58.018
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 = 330.109235433177, Press = 206.947529381989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8526.1515   -8526.1515    -8614.411    -8614.411    341.57314    341.57314    23636.144    23636.144   -876.03074   -876.03074 
    6000   -8523.2289   -8523.2289   -8609.7446   -8609.7446    334.82465    334.82465    23611.624    23611.624    1335.6108    1335.6108 
Loop time of 68.2795 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.265 ns/day, 18.967 hours/ns, 14.646 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.168     | 68.168     | 68.168     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018514   | 0.018514   | 0.018514   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.083732   | 0.083732   | 0.083732   |   0.0 |  0.12
Other   |            | 0.009454   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116026 ave 116026 max 116026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116026
Ave neighs/atom = 58.013
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 = 332.199044974896, Press = -0.644646354251217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8523.2289   -8523.2289   -8609.7446   -8609.7446    334.82465    334.82465    23611.624    23611.624    1335.6108    1335.6108 
    7000   -8524.9054   -8524.9054   -8612.4085   -8612.4085    338.64608    338.64608    23654.752    23654.752   -2109.6149   -2109.6149 
Loop time of 67.4728 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.281 ns/day, 18.742 hours/ns, 14.821 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.346     | 67.346     | 67.346     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018568   | 0.018568   | 0.018568   |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.098857   | 0.098857   | 0.098857   |   0.0 |  0.15
Other   |            | 0.009466   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116034 ave 116034 max 116034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116034
Ave neighs/atom = 58.017
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 = 332.495689703299, Press = -28.0155014495065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8524.9054   -8524.9054   -8612.4085   -8612.4085    338.64608    338.64608    23654.752    23654.752   -2109.6149   -2109.6149 
    8000     -8523.13     -8523.13   -8611.2612   -8611.2612    341.07694    341.07694    23674.228    23674.228   -3338.2201   -3338.2201 
Loop time of 66.8369 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.293 ns/day, 18.566 hours/ns, 14.962 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.721     | 66.721     | 66.721     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018594   | 0.018594   | 0.018594   |   0.0 |  0.03
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.087867   | 0.087867   | 0.087867   |   0.0 |  0.13
Other   |            | 0.009415   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116020 ave 116020 max 116020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116020
Ave neighs/atom = 58.01
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 = 334.048877042786, Press = 11.3523309714453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000     -8523.13     -8523.13   -8611.2612   -8611.2612    341.07694    341.07694    23674.228    23674.228   -3338.2201   -3338.2201 
    9000   -8524.8032   -8524.8032   -8609.7757   -8609.7757    328.85232    328.85232    23620.766    23620.766    273.82035    273.82035 
Loop time of 67.6177 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.278 ns/day, 18.783 hours/ns, 14.789 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.485     | 67.485     | 67.485     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038393   | 0.038393   | 0.038393   |   0.0 |  0.06
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.0846     | 0.0846     | 0.0846     |   0.0 |  0.13
Other   |            | 0.009325   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116028 ave 116028 max 116028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116028
Ave neighs/atom = 58.014
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 = 333.896100760524, Press = 15.2349959356211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8524.8032   -8524.8032   -8609.7757   -8609.7757    328.85232    328.85232    23620.766    23620.766    273.82035    273.82035 
   10000   -8526.4677   -8526.4677   -8610.0134   -8610.0134     323.3304     323.3304    23600.543    23600.543    1956.3302    1956.3302 
Loop time of 67.9343 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.272 ns/day, 18.871 hours/ns, 14.720 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.823     | 67.823     | 67.823     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018401   | 0.018401   | 0.018401   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.083441   | 0.083441   | 0.083441   |   0.0 |  0.12
Other   |            | 0.009368   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116024 ave 116024 max 116024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116024
Ave neighs/atom = 58.012
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 = 334.365703675978, Press = 1.7642120772585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8526.4677   -8526.4677   -8610.0134   -8610.0134     323.3304     323.3304    23600.543    23600.543    1956.3302    1956.3302 
   11000   -8523.4998   -8523.4998   -8608.7214   -8608.7214    329.81615    329.81615    23641.233    23641.233   -848.32779   -848.32779 
Loop time of 67.1997 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.286 ns/day, 18.667 hours/ns, 14.881 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.986     | 66.986     | 66.986     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018525   | 0.018525   | 0.018525   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1863     | 0.1863     | 0.1863     |   0.0 |  0.28
Other   |            | 0.009312   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116022 ave 116022 max 116022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116022
Ave neighs/atom = 58.011
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 = 334.140286831127, Press = -17.660284820329
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8523.4998   -8523.4998   -8608.7214   -8608.7214    329.81615    329.81615    23641.233    23641.233   -848.32779   -848.32779 
   12000   -8527.3197   -8527.3197   -8612.0137   -8612.0137    327.77451    327.77451    23677.901    23677.901   -3547.2032   -3547.2032 
Loop time of 68.9838 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.252 ns/day, 19.162 hours/ns, 14.496 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.852     | 68.852     | 68.852     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038496   | 0.038496   | 0.038496   |   0.0 |  0.06
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.08353    | 0.08353    | 0.08353    |   0.0 |  0.12
Other   |            | 0.0093     |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116056 ave 116056 max 116056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116056
Ave neighs/atom = 58.028
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 = 333.992789700887, Press = 2.58324588207719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8527.3197   -8527.3197   -8612.0137   -8612.0137    327.77451    327.77451    23677.901    23677.901   -3547.2032   -3547.2032 
   13000   -8523.3818   -8523.3818   -8609.5267   -8609.5267    333.38977    333.38977    23639.685    23639.685    -637.5247    -637.5247 
Loop time of 69.8065 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.238 ns/day, 19.391 hours/ns, 14.325 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.675     | 69.675     | 69.675     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018746   | 0.018746   | 0.018746   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10331    | 0.10331    | 0.10331    |   0.0 |  0.15
Other   |            | 0.009794   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116020 ave 116020 max 116020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116020
Ave neighs/atom = 58.01
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 = 333.620607102923, Press = 8.50987269098008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8523.3818   -8523.3818   -8609.5267   -8609.5267    333.38977    333.38977    23639.685    23639.685    -637.5247    -637.5247 
   14000   -8522.8753   -8522.8753   -8610.5344   -8610.5344    339.24969    339.24969    23612.397    23612.397    1469.6394    1469.6394 
Loop time of 66.8085 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.293 ns/day, 18.558 hours/ns, 14.968 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.677     | 66.677     | 66.677     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018532   | 0.018532   | 0.018532   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1034     | 0.1034     | 0.1034     |   0.0 |  0.15
Other   |            | 0.009298   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116030 ave 116030 max 116030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116030
Ave neighs/atom = 58.015
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 = 333.497314243919, Press = 4.12441272225108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8522.8753   -8522.8753   -8610.5344   -8610.5344    339.24969    339.24969    23612.397    23612.397    1469.6394    1469.6394 
   15000   -8527.0249   -8527.0249   -8612.7154   -8612.7154      331.631      331.631    23598.229    23598.229    2031.6052    2031.6052 
Loop time of 68.8503 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.255 ns/day, 19.125 hours/ns, 14.524 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.699     | 68.699     | 68.699     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018594   | 0.018594   | 0.018594   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10323    | 0.10323    | 0.10323    |   0.0 |  0.15
Other   |            | 0.02931    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116020 ave 116020 max 116020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116020
Ave neighs/atom = 58.01
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 = 333.363077589871, Press = 1.7916024705155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8527.0249   -8527.0249   -8612.7154   -8612.7154      331.631      331.631    23598.229    23598.229    2031.6052    2031.6052 
   16000   -8525.8515   -8525.8515   -8610.4585   -8610.4585    327.43761    327.43761    23635.623    23635.623   -498.25316   -498.25316 
Loop time of 68.9398 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.253 ns/day, 19.150 hours/ns, 14.505 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.759     | 68.759     | 68.759     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018352   | 0.018352   | 0.018352   |   0.0 |  0.03
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15369    | 0.15369    | 0.15369    |   0.0 |  0.22
Other   |            | 0.009244   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116030 ave 116030 max 116030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116030
Ave neighs/atom = 58.015
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 = 333.359366841406, Press = -4.91462641028232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8525.8515   -8525.8515   -8610.4585   -8610.4585    327.43761    327.43761    23635.623    23635.623   -498.25316   -498.25316 
   17000    -8524.197    -8524.197   -8611.2522   -8611.2522    336.91295    336.91295    23706.456    23706.456   -5597.7738   -5597.7738 
Loop time of 67.908 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.272 ns/day, 18.863 hours/ns, 14.726 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.776     | 67.776     | 67.776     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038528   | 0.038528   | 0.038528   |   0.0 |  0.06
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.083885   | 0.083885   | 0.083885   |   0.0 |  0.12
Other   |            | 0.009495   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116026 ave 116026 max 116026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116026
Ave neighs/atom = 58.013
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 = 333.26881161181, Press = 2.41563529877239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -8524.197    -8524.197   -8611.2522   -8611.2522    336.91295    336.91295    23706.456    23706.456   -5597.7738   -5597.7738 
   18000   -8525.9768   -8525.9768   -8611.8343   -8611.8343    332.27736    332.27736     23615.19     23615.19     871.8727     871.8727 
Loop time of 63.7772 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.355 ns/day, 17.716 hours/ns, 15.680 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.643     | 63.643     | 63.643     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018486   | 0.018486   | 0.018486   |   0.0 |  0.03
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.10361    | 0.10361    | 0.10361    |   0.0 |  0.16
Other   |            | 0.01199    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116034 ave 116034 max 116034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116034
Ave neighs/atom = 58.017
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 = 333.347992449746, Press = 11.1825058791394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8525.9768   -8525.9768   -8611.8343   -8611.8343    332.27736    332.27736     23615.19     23615.19     871.8727     871.8727 
   19000   -8524.2288   -8524.2288   -8612.0842   -8612.0842    340.00963    340.00963    23589.968    23589.968    2727.9918    2727.9918 
Loop time of 62.5545 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.381 ns/day, 17.376 hours/ns, 15.986 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.443     | 62.443     | 62.443     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018409   | 0.018409   | 0.018409   |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.083741   | 0.083741   | 0.083741   |   0.0 |  0.13
Other   |            | 0.009338   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116030 ave 116030 max 116030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116030
Ave neighs/atom = 58.015
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 = 333.411995885016, Press = 3.13937003891494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8524.2288   -8524.2288   -8612.0842   -8612.0842    340.00963    340.00963    23589.968    23589.968    2727.9918    2727.9918 
   20000   -8528.7782   -8528.7782   -8614.1831   -8614.1831    330.52576    330.52576    23619.414    23619.414    79.339583    79.339583 
Loop time of 62.4146 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.384 ns/day, 17.337 hours/ns, 16.022 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.303     | 62.303     | 62.303     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018472   | 0.018472   | 0.018472   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.083647   | 0.083647   | 0.083647   |   0.0 |  0.13
Other   |            | 0.009272   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116032 ave 116032 max 116032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116032
Ave neighs/atom = 58.016
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 = 333.332152997106, Press = -0.832814469458167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8528.7782   -8528.7782   -8614.1831   -8614.1831    330.52576    330.52576    23619.414    23619.414    79.339583    79.339583 
   21000    -8524.745    -8524.745   -8610.4363   -8610.4363    331.63396    331.63396    23645.461    23645.461   -1032.7389   -1032.7389 
Loop time of 61.4534 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.406 ns/day, 17.070 hours/ns, 16.273 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.301     | 61.301     | 61.301     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018646   | 0.018646   | 0.018646   |   0.0 |  0.03
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.12485    | 0.12485    | 0.12485    |   0.0 |  0.20
Other   |            | 0.009339   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116014 ave 116014 max 116014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116014
Ave neighs/atom = 58.007
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 = 333.233746351263, Press = 1.6041360024686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -8524.745    -8524.745   -8610.4363   -8610.4363    331.63396    331.63396    23645.461    23645.461   -1032.7389   -1032.7389 
   22000   -8523.0477   -8523.0477   -8610.9898   -8610.9898    340.34475    340.34475    23626.791    23626.791    476.15772    476.15772 
Loop time of 63.7645 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.355 ns/day, 17.712 hours/ns, 15.683 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.635     | 63.635     | 63.635     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018759   | 0.018759   | 0.018759   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10162    | 0.10162    | 0.10162    |   0.0 |  0.16
Other   |            | 0.009531   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116020 ave 116020 max 116020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116020
Ave neighs/atom = 58.01
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 = 333.067953272162, Press = 5.42383291799719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8523.0477   -8523.0477   -8610.9898   -8610.9898    340.34475    340.34475    23626.791    23626.791    476.15772    476.15772 
   23000    -8527.272    -8527.272   -8611.5927   -8611.5927    326.32965    326.32965    23574.613    23574.613    3793.0706    3793.0706 
Loop time of 63.9437 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.351 ns/day, 17.762 hours/ns, 15.639 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.831     | 63.831     | 63.831     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019736   | 0.019736   | 0.019736   |   0.0 |  0.03
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.083494   | 0.083494   | 0.083494   |   0.0 |  0.13
Other   |            | 0.009306   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116034 ave 116034 max 116034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116034
Ave neighs/atom = 58.017
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 = 332.995033857958, Press = 0.511839668461334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -8527.272    -8527.272   -8611.5927   -8611.5927    326.32965    326.32965    23574.613    23574.613    3793.0706    3793.0706 
   24000   -8524.8753   -8524.8753   -8609.8679   -8609.8679    328.93013    328.93013    23639.479    23639.479   -639.93062   -639.93062 
Loop time of 62.8305 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.375 ns/day, 17.453 hours/ns, 15.916 timesteps/s
85.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.707     | 62.707     | 62.707     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030851   | 0.030851   | 0.030851   |   0.0 |  0.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.083245   | 0.083245   | 0.083245   |   0.0 |  0.13
Other   |            | 0.009372   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116024 ave 116024 max 116024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116024
Ave neighs/atom = 58.012
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 = 332.947068094874, Press = -3.65498393105624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8524.8753   -8524.8753   -8609.8679   -8609.8679    328.93013    328.93013    23639.479    23639.479   -639.93062   -639.93062 
   25000   -8524.5722   -8524.5722    -8611.433    -8611.433    336.16006    336.16006    23660.617    23660.617    -2342.499    -2342.499 
Loop time of 62.7624 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.377 ns/day, 17.434 hours/ns, 15.933 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.59      | 62.59      | 62.59      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01856    | 0.01856    | 0.01856    |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14398    | 0.14398    | 0.14398    |   0.0 |  0.23
Other   |            | 0.009349   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116036 ave 116036 max 116036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116036
Ave neighs/atom = 58.018
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 = 332.98122470858, Press = 1.35239324549685
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8524.5722   -8524.5722    -8611.433    -8611.433    336.16006    336.16006    23660.617    23660.617    -2342.499    -2342.499 
   26000   -8525.0388   -8525.0388   -8612.2537   -8612.2537    337.53074    337.53074    23611.139    23611.139    1026.7725    1026.7725 
Loop time of 60.7099 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.423 ns/day, 16.864 hours/ns, 16.472 timesteps/s
88.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.596     | 60.596     | 60.596     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018511   | 0.018511   | 0.018511   |   0.0 |  0.03
Output  | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 |   0.0 |  0.00
Modify  | 0.086116   | 0.086116   | 0.086116   |   0.0 |  0.14
Other   |            | 0.009374   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116030 ave 116030 max 116030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116030
Ave neighs/atom = 58.015
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 = 332.961415819268, Press = 3.94633726920948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8525.0388   -8525.0388   -8612.2537   -8612.2537    337.53074    337.53074    23611.139    23611.139    1026.7725    1026.7725 
   27000   -8523.1186   -8523.1186   -8609.0953   -8609.0953    332.73859    332.73859    23603.479    23603.479    1927.3033    1927.3033 
Loop time of 55.1085 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.568 ns/day, 15.308 hours/ns, 18.146 timesteps/s
97.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.977     | 54.977     | 54.977     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018652   | 0.018652   | 0.018652   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1036     | 0.1036     | 0.1036     |   0.0 |  0.19
Other   |            | 0.009349   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116024 ave 116024 max 116024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116024
Ave neighs/atom = 58.012
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 = 333.064307942634, Press = 0.409134931351277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8523.1186   -8523.1186   -8609.0953   -8609.0953    332.73859    332.73859    23603.479    23603.479    1927.3033    1927.3033 
   28000   -8526.7704   -8526.7704   -8610.1013   -8610.1013    322.49947    322.49947    23639.354    23639.354   -1147.6725   -1147.6725 
Loop time of 53.4662 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.616 ns/day, 14.852 hours/ns, 18.703 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.355     | 53.355     | 53.355     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018502   | 0.018502   | 0.018502   |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.083618   | 0.083618   | 0.083618   |   0.0 |  0.16
Other   |            | 0.009333   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116040 ave 116040 max 116040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116040
Ave neighs/atom = 58.02
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 = 333.157578748484, Press = -1.18202813624804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8526.7704   -8526.7704   -8610.1013   -8610.1013    322.49947    322.49947    23639.354    23639.354   -1147.6725   -1147.6725 
   29000    -8524.699    -8524.699   -8609.9309   -8609.9309     329.8563     329.8563    23672.686    23672.686   -3390.4136   -3390.4136 
Loop time of 53.3368 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.620 ns/day, 14.816 hours/ns, 18.749 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.226     | 53.226     | 53.226     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018354   | 0.018354   | 0.018354   |   0.0 |  0.03
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.083328   | 0.083328   | 0.083328   |   0.0 |  0.16
Other   |            | 0.00938    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116036 ave 116036 max 116036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116036
Ave neighs/atom = 58.018
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 = 333.206045914723, Press = 3.70173034670726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -8524.699    -8524.699   -8609.9309   -8609.9309     329.8563     329.8563    23672.686    23672.686   -3390.4136   -3390.4136 
   30000   -8522.9374   -8522.9374   -8610.3571   -8610.3571    338.32296    338.32296    23608.365    23608.365    1513.6542    1513.6542 
Loop time of 53.5483 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.613 ns/day, 14.875 hours/ns, 18.675 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.436     | 53.436     | 53.436     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018691   | 0.018691   | 0.018691   |   0.0 |  0.03
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.084215   | 0.084215   | 0.084215   |   0.0 |  0.16
Other   |            | 0.009591   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116028 ave 116028 max 116028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116028
Ave neighs/atom = 58.014
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 = 333.174277995174, Press = 2.49908687244874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8522.9374   -8522.9374   -8610.3571   -8610.3571    338.32296    338.32296    23608.365    23608.365    1513.6542    1513.6542 
   31000   -8526.7876   -8526.7876    -8611.736    -8611.736    328.75914    328.75914    23616.843    23616.843    647.74953    647.74953 
Loop time of 53.4065 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.618 ns/day, 14.835 hours/ns, 18.724 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.29      | 53.29      | 53.29      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01842    | 0.01842    | 0.01842    |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.088634   | 0.088634   | 0.088634   |   0.0 |  0.17
Other   |            | 0.00929    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116032 ave 116032 max 116032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116032
Ave neighs/atom = 58.016
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23628.6323026991

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0