# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.371355056762696*${_u_distance}
variable latticeconst_converted equal 5.371355056762696*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.3713550567627
Lattice spacing in x,y,z = 5.37136 5.37136 5.37136
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (53.7136 53.7136 53.7136)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000322819 secs

variable mass_converted equal 132.90545*${_u_mass}
variable mass_converted equal 132.90545*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Cs
mass          1 ${mass_converted}
mass          1 132.90545

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 154971.40949241    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 154971.40949241/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 154971.40949241/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 154971.40949241/(1*1*${_u_distance})
variable      V0_metal equal 154971.40949241/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 154971.40949241*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 154971.40949241 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.04 | 7.04 | 7.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6557.1377   -6557.1377    -6632.885    -6632.885       293.15       293.15    154971.41    154971.41    522.07818    522.07818 
    1000   -6533.9013   -6533.9013   -6604.5921   -6604.5921    273.58069    273.58069    155849.19    155849.19   -16.236262   -16.236262 
Loop time of 37.0998 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.329 ns/day, 10.305 hours/ns, 26.954 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.332     | 36.332     | 36.332     |   0.0 | 97.93
Neigh   | 0.23586    | 0.23586    | 0.23586    |   0.0 |  0.64
Comm    | 0.14693    | 0.14693    | 0.14693    |   0.0 |  0.40
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.3495     | 0.3495     | 0.3495     |   0.0 |  0.94
Other   |            | 0.03503    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  949438 ave 949438 max 949438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 949438
Ave neighs/atom = 474.719
Neighbor list builds = 2
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6533.9013   -6533.9013   -6604.5921   -6604.5921    273.58069    273.58069    155849.19    155849.19   -16.236262   -16.236262 
    2000   -6555.7126   -6555.7126   -6631.6409   -6631.6409    293.85029    293.85029    155563.61    155563.61   -54.212259   -54.212259 
Loop time of 41.358 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.089 ns/day, 11.488 hours/ns, 24.179 timesteps/s
23.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.639     | 40.639     | 40.639     |   0.0 | 98.26
Neigh   | 0.16659    | 0.16659    | 0.16659    |   0.0 |  0.40
Comm    | 0.21649    | 0.21649    | 0.21649    |   0.0 |  0.52
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.28064    | 0.28064    | 0.28064    |   0.0 |  0.68
Other   |            | 0.05523    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8767 ave 8767 max 8767 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:  947988 ave 947988 max 947988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 947988
Ave neighs/atom = 473.994
Neighbor list builds = 2
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6555.7126   -6555.7126   -6631.6409   -6631.6409    293.85029    293.85029    155563.61    155563.61   -54.212259   -54.212259 
    3000   -6599.9077   -6599.9077   -6677.7733   -6677.7733    301.34778    301.34778    155128.81    155128.81   -347.41025   -347.41025 
Loop time of 38.8722 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.223 ns/day, 10.798 hours/ns, 25.725 timesteps/s
24.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.932     | 37.932     | 37.932     |   0.0 | 97.58
Neigh   | 0.25818    | 0.25818    | 0.25818    |   0.0 |  0.66
Comm    | 0.28227    | 0.28227    | 0.28227    |   0.0 |  0.73
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.38529    | 0.38529    | 0.38529    |   0.0 |  0.99
Other   |            | 0.01483    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8932 ave 8932 max 8932 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:  943152 ave 943152 max 943152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943152
Ave neighs/atom = 471.576
Neighbor list builds = 3
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6599.9077   -6599.9077   -6677.7733   -6677.7733    301.34778    301.34778    155128.81    155128.81   -347.41025   -347.41025 
    4000   -6607.0681   -6607.0681   -6685.1178   -6685.1178    302.06061    302.06061    154899.68    154899.68    179.20744    179.20744 
Loop time of 38.6243 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.237 ns/day, 10.729 hours/ns, 25.890 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.687     | 37.687     | 37.687     |   0.0 | 97.57
Neigh   | 0.37893    | 0.37893    | 0.37893    |   0.0 |  0.98
Comm    | 0.24664    | 0.24664    | 0.24664    |   0.0 |  0.64
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23648    | 0.23648    | 0.23648    |   0.0 |  0.61
Other   |            | 0.07502    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8984 ave 8984 max 8984 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:  944020 ave 944020 max 944020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944020
Ave neighs/atom = 472.01
Neighbor list builds = 4
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) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6607.0681   -6607.0681   -6685.1178   -6685.1178    302.06061    302.06061    154899.68    154899.68    179.20744    179.20744 
    5000   -6617.1426   -6617.1426   -6690.4475   -6690.4475    283.69781    283.69781    154823.31    154823.31    195.79747    195.79747 
Loop time of 38.0492 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.271 ns/day, 10.569 hours/ns, 26.282 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.892     | 36.892     | 36.892     |   0.0 | 96.96
Neigh   | 0.27571    | 0.27571    | 0.27571    |   0.0 |  0.72
Comm    | 0.36789    | 0.36789    | 0.36789    |   0.0 |  0.97
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.4383     | 0.4383     | 0.4383     |   0.0 |  1.15
Other   |            | 0.07518    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8975 ave 8975 max 8975 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:  946352 ave 946352 max 946352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946352
Ave neighs/atom = 473.176
Neighbor list builds = 3
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 = 288.262510373982, Press = -36.1481289334087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6617.1426   -6617.1426   -6690.4475   -6690.4475    283.69781    283.69781    154823.31    154823.31    195.79747    195.79747 
    6000   -6617.3361   -6617.3361   -6693.0167   -6693.0167    292.89158    292.89158    154886.22    154886.22   -209.81542   -209.81542 
Loop time of 36.0592 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.396 ns/day, 10.016 hours/ns, 27.732 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.141     | 35.141     | 35.141     |   0.0 | 97.45
Neigh   | 0.1648     | 0.1648     | 0.1648     |   0.0 |  0.46
Comm    | 0.24655    | 0.24655    | 0.24655    |   0.0 |  0.68
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.40169    | 0.40169    | 0.40169    |   0.0 |  1.11
Other   |            | 0.105      |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9008 ave 9008 max 9008 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:  946260 ave 946260 max 946260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946260
Ave neighs/atom = 473.13
Neighbor list builds = 2
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 = 293.596242119184, Press = -3.51572412317353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6617.3361   -6617.3361   -6693.0167   -6693.0167    292.89158    292.89158    154886.22    154886.22   -209.81542   -209.81542 
    7000   -6617.9754   -6617.9754   -6695.9694   -6695.9694    301.84488    301.84488    154922.74    154922.74   -379.05159   -379.05159 
Loop time of 35.4787 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.435 ns/day, 9.855 hours/ns, 28.186 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.645     | 34.645     | 34.645     |   0.0 | 97.65
Neigh   | 0.16126    | 0.16126    | 0.16126    |   0.0 |  0.45
Comm    | 0.23626    | 0.23626    | 0.23626    |   0.0 |  0.67
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.36102    | 0.36102    | 0.36102    |   0.0 |  1.02
Other   |            | 0.07502    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9006 ave 9006 max 9006 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:  945140 ave 945140 max 945140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945140
Ave neighs/atom = 472.57
Neighbor list builds = 2
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 = 292.73130055792, Press = -3.46114937166071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6617.9754   -6617.9754   -6695.9694   -6695.9694    301.84488    301.84488    154922.74    154922.74   -379.05159   -379.05159 
    8000   -6618.1845   -6618.1845   -6691.8208   -6691.8208    284.97991    284.97991    154992.84    154992.84   -451.38567   -451.38567 
Loop time of 35.9054 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.406 ns/day, 9.974 hours/ns, 27.851 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.955     | 34.955     | 34.955     |   0.0 | 97.35
Neigh   | 0.16514    | 0.16514    | 0.16514    |   0.0 |  0.46
Comm    | 0.35733    | 0.35733    | 0.35733    |   0.0 |  1.00
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.3124     | 0.3124     | 0.3124     |   0.0 |  0.87
Other   |            | 0.1153     |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8977 ave 8977 max 8977 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:  943530 ave 943530 max 943530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943530
Ave neighs/atom = 471.765
Neighbor list builds = 2
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 = 292.397530299691, Press = -1.78307835701379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6618.1845   -6618.1845   -6691.8208   -6691.8208    284.97991    284.97991    154992.84    154992.84   -451.38567   -451.38567 
    9000   -6613.9005   -6613.9005   -6691.4818   -6691.4818    300.24756    300.24756    154855.44    154855.44    68.965862    68.965862 
Loop time of 38.0797 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.269 ns/day, 10.578 hours/ns, 26.261 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.353     | 37.353     | 37.353     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24841    | 0.24841    | 0.24841    |   0.0 |  0.65
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.35229    | 0.35229    | 0.35229    |   0.0 |  0.93
Other   |            | 0.1255     |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8992 ave 8992 max 8992 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:  943474 ave 943474 max 943474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943474
Ave neighs/atom = 471.737
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 = 292.411697288154, Press = -0.83726875505159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6613.9005   -6613.9005   -6691.4818   -6691.4818    300.24756    300.24756    154855.44    154855.44    68.965862    68.965862 
   10000    -6614.561    -6614.561   -6691.8762   -6691.8762    299.21772    299.21772    154901.69    154901.69   -83.649093   -83.649093 
Loop time of 37.8078 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.285 ns/day, 10.502 hours/ns, 26.450 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.161     | 37.161     | 37.161     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24953    | 0.24953    | 0.24953    |   0.0 |  0.66
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.33432    | 0.33432    | 0.33432    |   0.0 |  0.88
Other   |            | 0.06284    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8959 ave 8959 max 8959 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:  944966 ave 944966 max 944966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944966
Ave neighs/atom = 472.483
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 = 292.283700436913, Press = 0.00974544122758756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -6614.561    -6614.561   -6691.8762   -6691.8762    299.21772    299.21772    154901.69    154901.69   -83.649093   -83.649093 
   11000   -6617.8124   -6617.8124   -6692.6386   -6692.6386     289.5849     289.5849    154777.78    154777.78    302.19271    302.19271 
Loop time of 37.1317 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.327 ns/day, 10.314 hours/ns, 26.931 timesteps/s
24.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.338     | 36.338     | 36.338     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1757     | 0.1757     | 0.1757     |   0.0 |  0.47
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.49225    | 0.49225    | 0.49225    |   0.0 |  1.33
Other   |            | 0.1255     |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8950 ave 8950 max 8950 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:  944542 ave 944542 max 944542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944542
Ave neighs/atom = 472.271
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 = 292.427452712251, Press = -1.17788180883055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6617.8124   -6617.8124   -6692.6386   -6692.6386     289.5849     289.5849    154777.78    154777.78    302.19271    302.19271 
   12000    -6618.438    -6618.438   -6693.9885   -6693.9885    292.38838    292.38838     154707.7     154707.7    512.45849    512.45849 
Loop time of 34.7953 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.483 ns/day, 9.665 hours/ns, 28.740 timesteps/s
26.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.175     | 34.175     | 34.175     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26011    | 0.26011    | 0.26011    |   0.0 |  0.75
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.29445    | 0.29445    | 0.29445    |   0.0 |  0.85
Other   |            | 0.06586    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8965 ave 8965 max 8965 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:  945940 ave 945940 max 945940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945940
Ave neighs/atom = 472.97
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 = 292.724688221143, Press = -0.00526824019891662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -6618.438    -6618.438   -6693.9885   -6693.9885    292.38838    292.38838     154707.7     154707.7    512.45849    512.45849 
   13000   -6615.7948   -6615.7948   -6691.7793   -6691.7793    294.06755    294.06755    154735.34    154735.34    514.30389    514.30389 
Loop time of 36.1181 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.392 ns/day, 10.033 hours/ns, 27.687 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.374     | 35.374     | 35.374     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2058     | 0.2058     | 0.2058     |   0.0 |  0.57
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.45256    | 0.45256    | 0.45256    |   0.0 |  1.25
Other   |            | 0.08534    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8976 ave 8976 max 8976 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:  946122 ave 946122 max 946122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946122
Ave neighs/atom = 473.061
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 = 292.704278068755, Press = 0.555001134352211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6615.7948   -6615.7948   -6691.7793   -6691.7793    294.06755    294.06755    154735.34    154735.34    514.30389    514.30389 
   14000   -6615.1438   -6615.1438   -6692.6918   -6692.6918    300.11901    300.11901    154814.56    154814.56    227.17959    227.17959 
Loop time of 38.9173 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.220 ns/day, 10.810 hours/ns, 25.696 timesteps/s
23.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.257     | 38.257     | 38.257     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35274    | 0.35274    | 0.35274    |   0.0 |  0.91
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.24172    | 0.24172    | 0.24172    |   0.0 |  0.62
Other   |            | 0.06541    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8986 ave 8986 max 8986 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:  945336 ave 945336 max 945336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945336
Ave neighs/atom = 472.668
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 = 292.938405601055, Press = 0.593145574552337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6615.1438   -6615.1438   -6692.6918   -6692.6918    300.11901    300.11901    154814.56    154814.56    227.17959    227.17959 
   15000   -6618.0508   -6618.0508    -6691.799    -6691.799    285.41324    285.41324    154998.47    154998.47   -470.88495   -470.88495 
Loop time of 36.7651 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.350 ns/day, 10.213 hours/ns, 27.200 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.011     | 36.011     | 36.011     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26606    | 0.26606    | 0.26606    |   0.0 |  0.72
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.44235    | 0.44235    | 0.44235    |   0.0 |  1.20
Other   |            | 0.04528    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8996 ave 8996 max 8996 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:  944836 ave 944836 max 944836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944836
Ave neighs/atom = 472.418
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 = 292.918831099496, Press = -0.615189100108743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -6618.0508   -6618.0508    -6691.799    -6691.799    285.41324    285.41324    154998.47    154998.47   -470.88495   -470.88495 
   16000   -6616.0477   -6616.0477   -6691.6385   -6691.6385    292.54406    292.54406     155012.7     155012.7    -464.3298    -464.3298 
Loop time of 34.7357 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.487 ns/day, 9.649 hours/ns, 28.789 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.002     | 34.002     | 34.002     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27631    | 0.27631    | 0.27631    |   0.0 |  0.80
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.44173    | 0.44173    | 0.44173    |   0.0 |  1.27
Other   |            | 0.01558    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8958 ave 8958 max 8958 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:  944114 ave 944114 max 944114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944114
Ave neighs/atom = 472.057
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 = 292.703070888254, Press = -0.524088300141274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -6616.0477   -6616.0477   -6691.6385   -6691.6385    292.54406    292.54406     155012.7     155012.7    -464.3298    -464.3298 
   17000    -6614.089    -6614.089   -6689.6204   -6689.6204    292.31436    292.31436    155111.82    155111.82    -719.2374    -719.2374 
Loop time of 30.9672 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.790 ns/day, 8.602 hours/ns, 32.292 timesteps/s
30.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.43      | 30.43      | 30.43      |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20729    | 0.20729    | 0.20729    |   0.0 |  0.67
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.31384    | 0.31384    | 0.31384    |   0.0 |  1.01
Other   |            | 0.01564    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8962 ave 8962 max 8962 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:  943684 ave 943684 max 943684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943684
Ave neighs/atom = 471.842
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 = 292.920942942596, Press = -0.150566071269564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -6614.089    -6614.089   -6689.6204   -6689.6204    292.31436    292.31436    155111.82    155111.82    -719.2374    -719.2374 
   18000   -6618.9752   -6618.9752   -6692.3413   -6692.3413    283.93421    283.93421    154993.38    154993.38   -434.44192   -434.44192 
Loop time of 31.3964 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.752 ns/day, 8.721 hours/ns, 31.851 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.892     | 30.892     | 30.892     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20513    | 0.20513    | 0.20513    |   0.0 |  0.65
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22291    | 0.22291    | 0.22291    |   0.0 |  0.71
Other   |            | 0.07593    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8968 ave 8968 max 8968 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:  943578 ave 943578 max 943578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943578
Ave neighs/atom = 471.789
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 = 292.850323926948, Press = 0.105356964905707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -6618.9752   -6618.9752   -6692.3413   -6692.3413    283.93421    283.93421    154993.38    154993.38   -434.44192   -434.44192 
   19000   -6615.4894   -6615.4894   -6691.0346   -6691.0346    292.36793    292.36793    154969.23    154969.23   -317.65642   -317.65642 
Loop time of 30.0473 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.875 ns/day, 8.346 hours/ns, 33.281 timesteps/s
30.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.486     | 29.486     | 29.486     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19484    | 0.19484    | 0.19484    |   0.0 |  0.65
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.35183    | 0.35183    | 0.35183    |   0.0 |  1.17
Other   |            | 0.01493    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8979 ave 8979 max 8979 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:  943992 ave 943992 max 943992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943992
Ave neighs/atom = 471.996
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 = 292.736930569304, Press = 0.149420064425349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -6615.4894   -6615.4894   -6691.0346   -6691.0346    292.36793    292.36793    154969.23    154969.23   -317.65642   -317.65642 
   20000   -6616.3169   -6616.3169    -6692.095    -6692.095    293.26915    293.26915    155054.88    155054.88   -634.34711   -634.34711 
Loop time of 29.8226 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.897 ns/day, 8.284 hours/ns, 33.532 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.308     | 29.308     | 29.308     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15737    | 0.15737    | 0.15737    |   0.0 |  0.53
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.26057    | 0.26057    | 0.26057    |   0.0 |  0.87
Other   |            | 0.09669    |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8966 ave 8966 max 8966 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:  944284 ave 944284 max 944284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944284
Ave neighs/atom = 472.142
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 = 292.714016779822, Press = 0.65699173476879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -6616.3169   -6616.3169    -6692.095    -6692.095    293.26915    293.26915    155054.88    155054.88   -634.34711   -634.34711 
   21000    -6617.666    -6617.666   -6692.7451   -6692.7451    290.56408    290.56408    155110.43    155110.43   -883.95861   -883.95861 
Loop time of 31.5711 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.737 ns/day, 8.770 hours/ns, 31.675 timesteps/s
30.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.039     | 31.039     | 31.039     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25001    | 0.25001    | 0.25001    |   0.0 |  0.79
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.22668    | 0.22668    | 0.22668    |   0.0 |  0.72
Other   |            | 0.05583    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8965 ave 8965 max 8965 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:  943628 ave 943628 max 943628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943628
Ave neighs/atom = 471.814
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 = 292.631315604107, Press = 0.333615029723821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -6617.666    -6617.666   -6692.7451   -6692.7451    290.56408    290.56408    155110.43    155110.43   -883.95861   -883.95861 
   22000   -6617.6027   -6617.6027   -6693.1914   -6693.1914     292.5361     292.5361       155007       155007   -536.45418   -536.45418 
Loop time of 28.4907 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.033 ns/day, 7.914 hours/ns, 35.099 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.018     | 28.018     | 28.018     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22631    | 0.22631    | 0.22631    |   0.0 |  0.79
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.23106    | 0.23106    | 0.23106    |   0.0 |  0.81
Other   |            | 0.01518    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8960 ave 8960 max 8960 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:  943036 ave 943036 max 943036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943036
Ave neighs/atom = 471.518
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 = 292.736436813735, Press = 0.764970911858647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -6617.6027   -6617.6027   -6693.1914   -6693.1914     292.5361     292.5361       155007       155007   -536.45418   -536.45418 
   23000   -6613.5538   -6613.5538   -6689.4757   -6689.4757    293.82565    293.82565    154932.56    154932.56   -81.257025   -81.257025 
Loop time of 29.0737 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.972 ns/day, 8.076 hours/ns, 34.395 timesteps/s
31.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.6       | 28.6       | 28.6       |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15793    | 0.15793    | 0.15793    |   0.0 |  0.54
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26123    | 0.26123    | 0.26123    |   0.0 |  0.90
Other   |            | 0.05441    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8972 ave 8972 max 8972 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:  943828 ave 943828 max 943828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943828
Ave neighs/atom = 471.914
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 = 292.841632619955, Press = 0.722878728779053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -6613.5538   -6613.5538   -6689.4757   -6689.4757    293.82565    293.82565    154932.56    154932.56   -81.257025   -81.257025 
   24000   -6617.8354   -6617.8354   -6691.9545   -6691.9545    286.84868    286.84868    155000.12    155000.12   -420.71907   -420.71907 
Loop time of 28.8084 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.999 ns/day, 8.002 hours/ns, 34.712 timesteps/s
31.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.308     | 28.308     | 28.308     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085353   | 0.085353   | 0.085353   |   0.0 |  0.30
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.38031    | 0.38031    | 0.38031    |   0.0 |  1.32
Other   |            | 0.03502    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8995 ave 8995 max 8995 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:  944504 ave 944504 max 944504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944504
Ave neighs/atom = 472.252
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.911213776404, Press = 0.262229150664179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -6617.8354   -6617.8354   -6691.9545   -6691.9545    286.84868    286.84868    155000.12    155000.12   -420.71907   -420.71907 
   25000   -6617.6582   -6617.6582   -6693.5416   -6693.5416    293.67666    293.67666    154808.38    154808.38    184.56454    184.56454 
Loop time of 28.5656 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.025 ns/day, 7.935 hours/ns, 35.007 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.116     | 28.116     | 28.116     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1447     | 0.1447     | 0.1447     |   0.0 |  0.51
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.2499     | 0.2499     | 0.2499     |   0.0 |  0.87
Other   |            | 0.05511    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8958 ave 8958 max 8958 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:  944050 ave 944050 max 944050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944050
Ave neighs/atom = 472.025
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 = 292.994448087627, Press = 0.703368755545641
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -6617.6582   -6617.6582   -6693.5416   -6693.5416    293.67666    293.67666    154808.38    154808.38    184.56454    184.56454 
   26000   -6613.5353   -6613.5353   -6690.1166   -6690.1166    296.37754    296.37754    154883.92    154883.92    61.650392    61.650392 
Loop time of 27.7698 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.111 ns/day, 7.714 hours/ns, 36.010 timesteps/s
32.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.35      | 27.35      | 27.35      |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11542    | 0.11542    | 0.11542    |   0.0 |  0.42
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.27865    | 0.27865    | 0.27865    |   0.0 |  1.00
Other   |            | 0.0253     |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8969 ave 8969 max 8969 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:  945274 ave 945274 max 945274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945274
Ave neighs/atom = 472.637
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 = 293.069800675095, Press = 0.806495508433656
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -6613.5353   -6613.5353   -6690.1166   -6690.1166    296.37754    296.37754    154883.92    154883.92    61.650392    61.650392 
   27000   -6616.4626   -6616.4626   -6692.2716   -6692.2716    293.38857    293.38857    154838.85    154838.85     137.0043     137.0043 
Loop time of 27.5594 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.135 ns/day, 7.655 hours/ns, 36.285 timesteps/s
32.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.012     | 27.012     | 27.012     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12863    | 0.12863    | 0.12863    |   0.0 |  0.47
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.40316    | 0.40316    | 0.40316    |   0.0 |  1.46
Other   |            | 0.0154     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8968 ave 8968 max 8968 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:  944818 ave 944818 max 944818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944818
Ave neighs/atom = 472.409
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.138837567766, Press = 1.20071249781746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -6616.4626   -6616.4626   -6692.2716   -6692.2716    293.38857    293.38857    154838.85    154838.85     137.0043     137.0043 
   28000   -6618.4668   -6618.4668   -6694.2044   -6694.2044    293.11227    293.11227    154642.57    154642.57    749.73406    749.73406 
Loop time of 27.2248 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.174 ns/day, 7.562 hours/ns, 36.731 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.671     | 26.671     | 26.671     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26593    | 0.26593    | 0.26593    |   0.0 |  0.98
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.23172    | 0.23172    | 0.23172    |   0.0 |  0.85
Other   |            | 0.05568    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8976 ave 8976 max 8976 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:  945048 ave 945048 max 945048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945048
Ave neighs/atom = 472.524
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 = 293.096961469036, Press = 0.227205787584077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -6618.4668   -6618.4668   -6694.2044   -6694.2044    293.11227    293.11227    154642.57    154642.57    749.73406    749.73406 
   29000   -6618.3439   -6618.3439   -6694.4903   -6694.4903    294.69444    294.69444    154789.87    154789.87    169.81214    169.81214 
Loop time of 30.6666 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.817 ns/day, 8.518 hours/ns, 32.609 timesteps/s
30.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30         | 30         | 30         |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22727    | 0.22727    | 0.22727    |   0.0 |  0.74
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.40432    | 0.40432    | 0.40432    |   0.0 |  1.32
Other   |            | 0.03508    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8990 ave 8990 max 8990 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:  946444 ave 946444 max 946444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946444
Ave neighs/atom = 473.222
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 = 292.970158821011, Press = 0.662446360348347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -6618.3439   -6618.3439   -6694.4903   -6694.4903    294.69444    294.69444    154789.87    154789.87    169.81214    169.81214 
   30000   -6617.2345   -6617.2345   -6692.9317   -6692.9317    292.95607    292.95607    154724.65    154724.65    497.56026    497.56026 
Loop time of 29.6308 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.916 ns/day, 8.231 hours/ns, 33.749 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.044     | 29.044     | 29.044     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13631    | 0.13631    | 0.13631    |   0.0 |  0.46
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.37232    | 0.37232    | 0.37232    |   0.0 |  1.26
Other   |            | 0.0781     |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8981 ave 8981 max 8981 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:  945204 ave 945204 max 945204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945204
Ave neighs/atom = 472.602
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 = 293.063129836504, Press = 0.488312747189855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -6617.2345   -6617.2345   -6692.9317   -6692.9317    292.95607    292.95607    154724.65    154724.65    497.56026    497.56026 
   31000   -6615.7463   -6615.7463   -6691.7998   -6691.7998    294.33474    294.33474    154786.18    154786.18    367.77171    367.77171 
Loop time of 28.6111 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.020 ns/day, 7.948 hours/ns, 34.951 timesteps/s
31.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.95      | 27.95      | 27.95      |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22533    | 0.22533    | 0.22533    |   0.0 |  0.79
Output  | 0.00012589 | 0.00012589 | 0.00012589 |   0.0 |  0.00
Modify  | 0.40052    | 0.40052    | 0.40052    |   0.0 |  1.40
Other   |            | 0.03488    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8993 ave 8993 max 8993 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:  945914 ave 945914 max 945914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945914
Ave neighs/atom = 472.957
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 = 293.07305750114, Press = 0.637455452725589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -6615.7463   -6615.7463   -6691.7998   -6691.7998    294.33474    294.33474    154786.18    154786.18    367.77171    367.77171 
   32000   -6617.0708   -6617.0708   -6691.6264   -6691.6264    288.53789    288.53789    154779.22    154779.22    344.91621    344.91621 
Loop time of 27.8391 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.104 ns/day, 7.733 hours/ns, 35.921 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.448     | 27.448     | 27.448     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14508    | 0.14508    | 0.14508    |   0.0 |  0.52
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.17056    | 0.17056    | 0.17056    |   0.0 |  0.61
Other   |            | 0.07548    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8971 ave 8971 max 8971 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:  945118 ave 945118 max 945118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945118
Ave neighs/atom = 472.559
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 = 293.149209950276, Press = 0.484639817672754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -6617.0708   -6617.0708   -6691.6264   -6691.6264    288.53789    288.53789    154779.22    154779.22    344.91621    344.91621 
   33000   -6616.2378   -6616.2378   -6692.3922   -6692.3922    294.72555    294.72555    154778.27    154778.27    339.94487    339.94487 
Loop time of 28.4915 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.032 ns/day, 7.914 hours/ns, 35.098 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.839     | 27.839     | 27.839     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23604    | 0.23604    | 0.23604    |   0.0 |  0.83
Output  | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 |   0.0 |  0.00
Modify  | 0.34103    | 0.34103    | 0.34103    |   0.0 |  1.20
Other   |            | 0.07531    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8968 ave 8968 max 8968 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:  945320 ave 945320 max 945320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945320
Ave neighs/atom = 472.66
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
154878.169126779

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0