# 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 = 0.000447035 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-XXXXXX4vzlF9/Fe_Byggmastar.tersoff.zbl Fe
Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX4vzlF9/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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -8621.5957   -8621.5957    -8697.343    -8697.343       293.15       293.15    23390.661    23390.661    3458.9295    3458.9295 
    1000   -8546.5108   -8546.5108   -8623.9868   -8623.9868     299.8402     299.8402    23570.547    23570.547    1723.3533    1723.3533 
Loop time of 71.0575 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.216 ns/day, 19.738 hours/ns, 14.073 timesteps/s
70.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.908     | 70.908     | 70.908     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018275   | 0.018275   | 0.018275   |   0.0 |  0.03
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.11096    | 0.11096    | 0.11096    |   0.0 |  0.16
Other   |            | 0.01996    |            |       |  0.03

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   -8546.5108   -8546.5108   -8623.9868   -8623.9868     299.8402     299.8402    23570.547    23570.547    1723.3533    1723.3533 
    2000   -8542.9372   -8542.9372   -8622.1125   -8622.1125     306.4167     306.4167    23603.226    23603.226    456.16425    456.16425 
Loop time of 62.6947 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.378 ns/day, 17.415 hours/ns, 15.950 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.571     | 62.571     | 62.571     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017659   | 0.017659   | 0.017659   |   0.0 |  0.03
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.097716   | 0.097716   | 0.097716   |   0.0 |  0.16
Other   |            | 0.008699   |            |       |  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 = 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   -8542.9372   -8542.9372   -8622.1125   -8622.1125     306.4167     306.4167    23603.226    23603.226    456.16425    456.16425 
    3000   -8547.9419   -8547.9419   -8621.6209   -8621.6209    285.14555    285.14555    23612.878    23612.878   -1260.2048   -1260.2048 
Loop time of 64.9445 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.330 ns/day, 18.040 hours/ns, 15.398 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.826     | 64.826     | 64.826     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030019   | 0.030019   | 0.030019   |   0.0 |  0.05
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.079427   | 0.079427   | 0.079427   |   0.0 |  0.12
Other   |            | 0.008977   |            |       |  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:  116006 ave 116006 max 116006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116006
Ave neighs/atom = 58.003
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   -8547.9419   -8547.9419   -8621.6209   -8621.6209    285.14555    285.14555    23612.878    23612.878   -1260.2048   -1260.2048 
    4000   -8543.5191   -8543.5191   -8622.1998   -8622.1998    304.50213    304.50213    23615.827    23615.827   -978.41716   -978.41716 
Loop time of 67.1092 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.287 ns/day, 18.641 hours/ns, 14.901 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    | 66.897     | 66.897     | 66.897     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018552   | 0.018552   | 0.018552   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18149    | 0.18149    | 0.18149    |   0.0 |  0.27
Other   |            | 0.01226    |            |       |  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 = 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   -8543.5191   -8543.5191   -8622.1998   -8622.1998    304.50213    304.50213    23615.827    23615.827   -978.41716   -978.41716 
    5000   -8546.7067   -8546.7067   -8623.2056   -8623.2056    296.05874    296.05874    23595.593    23595.593    394.77778    394.77778 
Loop time of 67.7325 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.276 ns/day, 18.815 hours/ns, 14.764 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.565     | 67.565     | 67.565     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018487   | 0.018487   | 0.018487   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.13975    | 0.13975    | 0.13975    |   0.0 |  0.21
Other   |            | 0.009215   |            |       |  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:  116016 ave 116016 max 116016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116016
Ave neighs/atom = 58.008
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 = 290.483274840815, Press = -941.960905836508
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   -8546.7067   -8546.7067   -8623.2056   -8623.2056    296.05874    296.05874    23595.593    23595.593    394.77778    394.77778 
    6000   -8544.2956   -8544.2956   -8619.3306   -8619.3306    290.39306    290.39306     23567.29     23567.29    2740.8931    2740.8931 
Loop time of 68.53 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.261 ns/day, 19.036 hours/ns, 14.592 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.414     | 68.414     | 68.414     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018568   | 0.018568   | 0.018568   |   0.0 |  0.03
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.084113   | 0.084113   | 0.084113   |   0.0 |  0.12
Other   |            | 0.01313    |            |       |  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 = 292.679959900096, Press = -75.9403433035212
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   -8544.2956   -8544.2956   -8619.3306   -8619.3306    290.39306    290.39306     23567.29     23567.29    2740.8931    2740.8931 
    7000   -8545.5524   -8545.5524   -8623.7835   -8623.7835    302.76257    302.76257    23555.826    23555.826    3054.2061    3054.2061 
Loop time of 66.6752 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.296 ns/day, 18.521 hours/ns, 14.998 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    | 66.538     | 66.538     | 66.538     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023746   | 0.023746   | 0.023746   |   0.0 |  0.04
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.10385    | 0.10385    | 0.10385    |   0.0 |  0.16
Other   |            | 0.00934    |            |       |  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 = 293.159401887083, Press = -12.6833663074101
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   -8545.5524   -8545.5524   -8623.7835   -8623.7835    302.76257    302.76257    23555.826    23555.826    3054.2061    3054.2061 
    8000   -8541.1926   -8541.1926   -8623.1082   -8623.1082    317.02184    317.02184    23588.204    23588.204    1175.1849    1175.1849 
Loop time of 65.8103 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.313 ns/day, 18.281 hours/ns, 15.195 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.675     | 65.675     | 65.675     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01866    | 0.01866    | 0.01866    |   0.0 |  0.03
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.10772    | 0.10772    | 0.10772    |   0.0 |  0.16
Other   |            | 0.009266   |            |       |  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:  116018 ave 116018 max 116018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116018
Ave neighs/atom = 58.009
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 = 294.225792372484, Press = -1.78032491266447
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   -8541.1926   -8541.1926   -8623.1082   -8623.1082    317.02184    317.02184    23588.204    23588.204    1175.1849    1175.1849 
    9000   -8545.7603   -8545.7603   -8620.4492   -8620.4492    289.05377    289.05377    23602.255    23602.255    274.26886    274.26886 
Loop time of 69.1573 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.249 ns/day, 19.210 hours/ns, 14.460 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.045     | 69.045     | 69.045     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01857    | 0.01857    | 0.01857    |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.084385   | 0.084385   | 0.084385   |   0.0 |  0.12
Other   |            | 0.009317   |            |       |  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:  116018 ave 116018 max 116018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116018
Ave neighs/atom = 58.009
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 = 294.229529882219, Press = -4.47079996070466
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   -8545.7603   -8545.7603   -8620.4492   -8620.4492    289.05377    289.05377    23602.255    23602.255    274.26886    274.26886 
   10000   -8548.3655   -8548.3655   -8621.5107   -8621.5107    283.07953    283.07953    23612.711    23612.711   -849.02139   -849.02139 
Loop time of 66.5248 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.299 ns/day, 18.479 hours/ns, 15.032 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.414     | 66.414     | 66.414     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018393   | 0.018393   | 0.018393   |   0.0 |  0.03
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.083244   | 0.083244   | 0.083244   |   0.0 |  0.13
Other   |            | 0.009182   |            |       |  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 = 294.33493190265, Press = -6.82300264431825
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   -8548.3655   -8548.3655   -8621.5107   -8621.5107    283.07953    283.07953    23612.711    23612.711   -849.02139   -849.02139 
   11000   -8544.7826   -8544.7826   -8620.4808   -8620.4808    292.95983    292.95983    23621.683    23621.683   -1204.4717   -1204.4717 
Loop time of 68.5783 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.260 ns/day, 19.050 hours/ns, 14.582 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    | 68.446     | 68.446     | 68.446     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0187     | 0.0187     | 0.0187     |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1042     | 0.1042     | 0.1042     |   0.0 |  0.15
Other   |            | 0.00944    |            |       |  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 = 293.883861304656, Press = -5.8916980190239
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   -8544.7826   -8544.7826   -8620.4808   -8620.4808    292.95983    292.95983    23621.683    23621.683   -1204.4717   -1204.4717 
   12000   -8548.0672   -8548.0672   -8623.3729   -8623.3729    291.44059    291.44059    23627.933    23627.933   -2273.5737   -2273.5737 
Loop time of 69.0263 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.252 ns/day, 19.174 hours/ns, 14.487 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.892     | 68.892     | 68.892     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021286   | 0.021286   | 0.021286   |   0.0 |  0.03
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.10365    | 0.10365    | 0.10365    |   0.0 |  0.15
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:  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 = 293.351926200846, Press = -9.53233251776228
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   -8548.0672   -8548.0672   -8623.3729   -8623.3729    291.44059    291.44059    23627.933    23627.933   -2273.5737   -2273.5737 
   13000   -8543.4473   -8543.4473   -8618.8748   -8618.8748    291.91213    291.91213     23632.47     23632.47   -1778.6552   -1778.6552 
Loop time of 67.607 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.278 ns/day, 18.780 hours/ns, 14.791 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.456     | 67.456     | 67.456     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018559   | 0.018559   | 0.018559   |   0.0 |  0.03
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.10313    | 0.10313    | 0.10313    |   0.0 |  0.15
Other   |            | 0.02922    |            |       |  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:  116012 ave 116012 max 116012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116012
Ave neighs/atom = 58.006
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.3238367248, Press = -11.6208444536731
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   -8543.4473   -8543.4473   -8618.8748   -8618.8748    291.91213    291.91213     23632.47     23632.47   -1778.6552   -1778.6552 
   14000   -8544.9843   -8544.9843   -8621.4926   -8621.4926     296.0953     296.0953    23603.107    23603.107    126.05494    126.05494 
Loop time of 67.1208 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.287 ns/day, 18.645 hours/ns, 14.899 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.969     | 66.969     | 66.969     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018653   | 0.018653   | 0.018653   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12383    | 0.12383    | 0.12383    |   0.0 |  0.18
Other   |            | 0.009271   |            |       |  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 = 293.438187957915, Press = -10.2473798031718
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   -8544.9843   -8544.9843   -8621.4926   -8621.4926     296.0953     296.0953    23603.107    23603.107    126.05494    126.05494 
   15000   -8547.2963   -8547.2963   -8620.8923   -8620.8923    284.82402    284.82402    23583.057    23583.057    1539.5114    1539.5114 
Loop time of 66.4438 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.300 ns/day, 18.457 hours/ns, 15.050 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    | 66.25      | 66.25      | 66.25      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018496   | 0.018496   | 0.018496   |   0.0 |  0.03
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.16607    | 0.16607    | 0.16607    |   0.0 |  0.25
Other   |            | 0.009157   |            |       |  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:  116010 ave 116010 max 116010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116010
Ave neighs/atom = 58.005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.398737588381, Press = -8.16404013021193
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   -8547.2963   -8547.2963   -8620.8923   -8620.8923    284.82402    284.82402    23583.057    23583.057    1539.5114    1539.5114 
   16000   -8544.5256   -8544.5256    -8618.767    -8618.767    287.32184    287.32184    23557.928    23557.928    3673.7118    3673.7118 
Loop time of 66.4878 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.299 ns/day, 18.469 hours/ns, 15.040 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.36      | 66.36      | 66.36      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035184   | 0.035184   | 0.035184   |   0.0 |  0.05
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.083669   | 0.083669   | 0.083669   |   0.0 |  0.13
Other   |            | 0.009346   |            |       |  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:  116018 ave 116018 max 116018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116018
Ave neighs/atom = 58.009
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.275187897694, Press = -3.59494327882453
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   -8544.5256   -8544.5256    -8618.767    -8618.767    287.32184    287.32184    23557.928    23557.928    3673.7118    3673.7118 
   17000   -8542.7357   -8542.7357   -8619.9285   -8619.9285    298.74436    298.74436    23558.205    23558.205    3414.4188    3414.4188 
Loop time of 69.325 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.246 ns/day, 19.257 hours/ns, 14.425 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.193     | 69.193     | 69.193     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018544   | 0.018544   | 0.018544   |   0.0 |  0.03
Output  | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 |   0.0 |  0.00
Modify  | 0.10392    | 0.10392    | 0.10392    |   0.0 |  0.15
Other   |            | 0.009377   |            |       |  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:  116016 ave 116016 max 116016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116016
Ave neighs/atom = 58.008
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.121132014249, Press = 1.62617669931831
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   -8542.7357   -8542.7357   -8619.9285   -8619.9285    298.74436    298.74436    23558.205    23558.205    3414.4188    3414.4188 
   18000   -8545.0511   -8545.0511   -8623.0185   -8623.0185    301.74206    301.74206    23599.261    23599.261    141.86126    141.86126 
Loop time of 62.1653 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.390 ns/day, 17.268 hours/ns, 16.086 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    | 62.027     | 62.027     | 62.027     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034273   | 0.034273   | 0.034273   |   0.0 |  0.06
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.094754   | 0.094754   | 0.094754   |   0.0 |  0.15
Other   |            | 0.009482   |            |       |  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 = 293.300686979294, Press = 1.61839957571983
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   -8545.0511   -8545.0511   -8623.0185   -8623.0185    301.74206    301.74206    23599.261    23599.261    141.86126    141.86126 
   19000   -8543.7357   -8543.7357   -8619.5795   -8619.5795     293.5232     293.5232    23615.217    23615.217   -539.77784   -539.77784 
Loop time of 61.6614 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.401 ns/day, 17.128 hours/ns, 16.218 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.513     | 61.513     | 61.513     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020838   | 0.020838   | 0.020838   |   0.0 |  0.03
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.11805    | 0.11805    | 0.11805    |   0.0 |  0.19
Other   |            | 0.009298   |            |       |  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:  116018 ave 116018 max 116018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116018
Ave neighs/atom = 58.009
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.311202215268, Press = -0.294718687986086
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   -8543.7357   -8543.7357   -8619.5795   -8619.5795     293.5232     293.5232    23615.217    23615.217   -539.77784   -539.77784 
   20000   -8546.5646   -8546.5646    -8621.768    -8621.768    291.04501    291.04501    23626.083    23626.083   -1767.4674   -1767.4674 
Loop time of 62.3747 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.385 ns/day, 17.326 hours/ns, 16.032 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    | 62.247     | 62.247     | 62.247     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018577   | 0.018577   | 0.018577   |   0.0 |  0.03
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.088716   | 0.088716   | 0.088716   |   0.0 |  0.14
Other   |            | 0.02017    |            |       |  0.03

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 = 293.370494343712, Press = -1.46197553205109
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   -8546.5646   -8546.5646    -8621.768    -8621.768    291.04501    291.04501    23626.083    23626.083   -1767.4674   -1767.4674 
   21000   -8542.2918   -8542.2918   -8617.2226   -8617.2226    289.98999    289.98999    23652.747    23652.747   -2934.7857   -2934.7857 
Loop time of 62.2226 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.389 ns/day, 17.284 hours/ns, 16.071 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    | 62.111     | 62.111     | 62.111     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018365   | 0.018365   | 0.018365   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.083738   | 0.083738   | 0.083738   |   0.0 |  0.13
Other   |            | 0.009223   |            |       |  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 = 293.409819286376, Press = -4.75494775584462
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   -8542.2918   -8542.2918   -8617.2226   -8617.2226    289.98999    289.98999    23652.747    23652.747   -2934.7857   -2934.7857 
   22000    -8545.883    -8545.883   -8621.7226   -8621.7226    293.50726    293.50726    23630.176    23630.176   -1948.5449   -1948.5449 
Loop time of 63.5965 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.359 ns/day, 17.666 hours/ns, 15.724 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    | 63.466     | 63.466     | 63.466     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018428   | 0.018428   | 0.018428   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10315    | 0.10315    | 0.10315    |   0.0 |  0.16
Other   |            | 0.009266   |            |       |  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:  116018 ave 116018 max 116018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116018
Ave neighs/atom = 58.009
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.329739889666, Press = -8.13532744959565
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    -8545.883    -8545.883   -8621.7226   -8621.7226    293.50726    293.50726    23630.176    23630.176   -1948.5449   -1948.5449 
   23000   -8547.3091   -8547.3091   -8621.9784   -8621.9784    288.97794    288.97794    23589.946    23589.946    950.55443    950.55443 
Loop time of 63.0215 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.371 ns/day, 17.506 hours/ns, 15.868 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.83      | 62.83      | 62.83      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01848    | 0.01848    | 0.01848    |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1435     | 0.1435     | 0.1435     |   0.0 |  0.23
Other   |            | 0.02935    |            |       |  0.05

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:  116012 ave 116012 max 116012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116012
Ave neighs/atom = 58.006
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.260082598507, Press = -6.52232725201376
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   -8547.3091   -8547.3091   -8621.9784   -8621.9784    288.97794    288.97794    23589.946    23589.946    950.55443    950.55443 
   24000     -8543.95     -8543.95   -8618.0514   -8618.0514    286.78029    286.78029    23576.893    23576.893    2215.9926    2215.9926 
Loop time of 63.5258 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.646 hours/ns, 15.742 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.394     | 63.394     | 63.394     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018588   | 0.018588   | 0.018588   |   0.0 |  0.03
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.10386    | 0.10386    | 0.10386    |   0.0 |  0.16
Other   |            | 0.009305   |            |       |  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 = 293.132997555883, Press = -3.15619903545697
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     -8543.95     -8543.95   -8618.0514   -8618.0514    286.78029    286.78029    23576.893    23576.893    2215.9926    2215.9926 
   25000   -8545.9394   -8545.9394    -8622.897    -8622.897    297.83424    297.83424    23582.276    23582.276    1391.9393    1391.9393 
Loop time of 62.4903 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.383 ns/day, 17.358 hours/ns, 16.002 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.379     | 62.379     | 62.379     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018353   | 0.018353   | 0.018353   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.083422   | 0.083422   | 0.083422   |   0.0 |  0.13
Other   |            | 0.009226   |            |       |  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 = 293.119733228386, Press = -1.10671111305263
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   -8545.9394   -8545.9394    -8622.897    -8622.897    297.83424    297.83424    23582.276    23582.276    1391.9393    1391.9393 
   26000   -8541.7837   -8541.7837   -8618.5885   -8618.5885     297.2426     297.2426    23596.867    23596.867    803.83999    803.83999 
Loop time of 62.983 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.372 ns/day, 17.495 hours/ns, 15.877 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.871     | 62.871     | 62.871     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018452   | 0.018452   | 0.018452   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.084277   | 0.084277   | 0.084277   |   0.0 |  0.13
Other   |            | 0.009254   |            |       |  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:  116016 ave 116016 max 116016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116016
Ave neighs/atom = 58.008
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
23604.1896249219

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0