# 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 4.063553899526596*${_u_distance}
variable latticeconst_converted equal 4.063553899526596*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0635538995266
Lattice spacing in x,y,z = 4.06355 4.06355 4.06355
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.6355 40.6355 40.6355)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000340939 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ag__MO_303974873468_001
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67099.3130554549    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*1*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67099.3130554549*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67099.3130554549 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11710.611   -11710.611   -11841.467   -11841.467       253.15       253.15    67099.313    67099.313    2083.0238    2083.0238 
    1000    -11563.28    -11563.28   -11697.392   -11697.392    259.44914    259.44914    68410.678    68410.678    201.22652    201.22652 
Loop time of 75.8275 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.139 ns/day, 21.063 hours/ns, 13.188 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.164     | 75.164     | 75.164     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11827    | 0.11827    | 0.11827    |   0.0 |  0.16
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.46463    | 0.46463    | 0.46463    |   0.0 |  0.61
Other   |            | 0.08006    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -11563.28    -11563.28   -11697.392   -11697.392    259.44914    259.44914    68410.678    68410.678    201.22652    201.22652 
    2000   -11580.691   -11580.691   -11709.163   -11709.163    248.53718    248.53718    68252.394    68252.394    1002.1852    1002.1852 
Loop time of 80.7078 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.071 ns/day, 22.419 hours/ns, 12.390 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.294     | 80.294     | 80.294     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078155   | 0.078155   | 0.078155   |   0.0 |  0.10
Output  | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 |   0.0 |  0.00
Modify  | 0.27587    | 0.27587    | 0.27587    |   0.0 |  0.34
Other   |            | 0.05981    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  418700 ave 418700 max 418700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418700
Ave neighs/atom = 104.675
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11580.691   -11580.691   -11709.163   -11709.163    248.53718    248.53718    68252.394    68252.394    1002.1852    1002.1852 
    3000   -11571.975   -11571.975   -11701.269   -11701.269    250.12889    250.12889    68326.009    68326.009    909.25765    909.25765 
Loop time of 80.8642 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.068 ns/day, 22.462 hours/ns, 12.366 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.191     | 80.191     | 80.191     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23842    | 0.23842    | 0.23842    |   0.0 |  0.29
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.39473    | 0.39473    | 0.39473    |   0.0 |  0.49
Other   |            | 0.03985    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  421410 ave 421410 max 421410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421410
Ave neighs/atom = 105.353
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11571.975   -11571.975   -11701.269   -11701.269    250.12889    250.12889    68326.009    68326.009    909.25765    909.25765 
    4000   -11574.979   -11574.979   -11706.075   -11706.075    253.61313    253.61313    68246.822    68246.822    1515.7419    1515.7419 
Loop time of 80.3227 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.076 ns/day, 22.312 hours/ns, 12.450 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.709     | 79.709     | 79.709     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078228   | 0.078228   | 0.078228   |   0.0 |  0.10
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.49496    | 0.49496    | 0.49496    |   0.0 |  0.62
Other   |            | 0.04013    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  419990 ave 419990 max 419990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419990
Ave neighs/atom = 104.998
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11574.979   -11574.979   -11706.075   -11706.075    253.61313    253.61313    68246.822    68246.822    1515.7419    1515.7419 
    5000   -11575.047   -11575.047   -11705.971   -11705.971    253.28322    253.28322      68340.7      68340.7    178.10678    178.10678 
Loop time of 80.6479 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.071 ns/day, 22.402 hours/ns, 12.400 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.993     | 79.993     | 79.993     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20917    | 0.20917    | 0.20917    |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40549    | 0.40549    | 0.40549    |   0.0 |  0.50
Other   |            | 0.04052    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  421536 ave 421536 max 421536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421536
Ave neighs/atom = 105.384
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.491720352611, Press = -495.58389570784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11575.047   -11575.047   -11705.971   -11705.971    253.28322    253.28322      68340.7      68340.7    178.10678    178.10678 
    6000   -11573.964   -11573.964   -11704.866   -11704.866    253.23864    253.23864    68341.572    68341.572    285.09137    285.09137 
Loop time of 80.3117 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.076 ns/day, 22.309 hours/ns, 12.451 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.653     | 79.653     | 79.653     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13774    | 0.13774    | 0.13774    |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46067    | 0.46067    | 0.46067    |   0.0 |  0.57
Other   |            | 0.05979    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  419610 ave 419610 max 419610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419610
Ave neighs/atom = 104.903
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.305731163497, Press = -44.7569158303931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11573.964   -11573.964   -11704.866   -11704.866    253.23864    253.23864    68341.572    68341.572    285.09137    285.09137 
    7000   -11578.017   -11578.017   -11706.157   -11706.157    247.89674    247.89674    68384.948    68384.948   -490.96109   -490.96109 
Loop time of 74.7701 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.156 ns/day, 20.769 hours/ns, 13.374 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.115     | 74.115     | 74.115     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058816   | 0.058816   | 0.058816   |   0.0 |  0.08
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.53632    | 0.53632    | 0.53632    |   0.0 |  0.72
Other   |            | 0.06008    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  419458 ave 419458 max 419458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419458
Ave neighs/atom = 104.865
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.039248449933, Press = -18.8493900602183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11578.017   -11578.017   -11706.157   -11706.157    247.89674    247.89674    68384.948    68384.948   -490.96109   -490.96109 
    8000   -11571.802   -11571.802   -11706.388   -11706.388    260.36746    260.36746    68435.921    68435.921   -1179.2099   -1179.2099 
Loop time of 73.2267 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.180 ns/day, 20.341 hours/ns, 13.656 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.656     | 72.656     | 72.656     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058365   | 0.058365   | 0.058365   |   0.0 |  0.08
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42219    | 0.42219    | 0.42219    |   0.0 |  0.58
Other   |            | 0.09014    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  418052 ave 418052 max 418052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418052
Ave neighs/atom = 104.513
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.203943996986, Press = -5.18252094679052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11571.802   -11571.802   -11706.388   -11706.388    260.36746    260.36746    68435.921    68435.921   -1179.2099   -1179.2099 
    9000   -11575.128   -11575.128   -11706.503   -11706.503    254.15468    254.15468    68369.403    68369.403   -290.44567   -290.44567 
Loop time of 73.7702 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.171 ns/day, 20.492 hours/ns, 13.556 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.122     | 73.122     | 73.122     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11828    | 0.11828    | 0.11828    |   0.0 |  0.16
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.45036    | 0.45036    | 0.45036    |   0.0 |  0.61
Other   |            | 0.0799     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416700 ave 416700 max 416700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416700
Ave neighs/atom = 104.175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.083192936664, Press = -3.76725609777934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11575.128   -11575.128   -11706.503   -11706.503    254.15468    254.15468    68369.403    68369.403   -290.44567   -290.44567 
   10000   -11575.306   -11575.306   -11704.906   -11704.906    250.71951    250.71951    68372.609    68372.609   -123.99443   -123.99443 
Loop time of 77.4166 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.116 ns/day, 21.505 hours/ns, 12.917 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.847     | 76.847     | 76.847     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098605   | 0.098605   | 0.098605   |   0.0 |  0.13
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.43149    | 0.43149    | 0.43149    |   0.0 |  0.56
Other   |            | 0.03975    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  418384 ave 418384 max 418384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418384
Ave neighs/atom = 104.596
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.218203451889, Press = -4.10510056995793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11575.306   -11575.306   -11704.906   -11704.906    250.71951    250.71951    68372.609    68372.609   -123.99443   -123.99443 
   11000   -11575.786   -11575.786   -11705.908   -11705.908     251.7294     251.7294    68356.383    68356.383   -41.656082   -41.656082 
Loop time of 72.9779 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.184 ns/day, 20.272 hours/ns, 13.703 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.344     | 72.344     | 72.344     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078194   | 0.078194   | 0.078194   |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47542    | 0.47542    | 0.47542    |   0.0 |  0.65
Other   |            | 0.07989    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  418584 ave 418584 max 418584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418584
Ave neighs/atom = 104.646
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.132460993701, Press = -1.39676728251261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11575.786   -11575.786   -11705.908   -11705.908     251.7294     251.7294    68356.383    68356.383   -41.656082   -41.656082 
   12000   -11572.593   -11572.593   -11704.924   -11704.924    256.00406    256.00406    68330.297    68330.297    480.99125    480.99125 
Loop time of 70.1357 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.232 ns/day, 19.482 hours/ns, 14.258 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.389     | 69.389     | 69.389     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088503   | 0.088503   | 0.088503   |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.55769    | 0.55769    | 0.55769    |   0.0 |  0.80
Other   |            | 0.1005     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  418706 ave 418706 max 418706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418706
Ave neighs/atom = 104.677
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.1874184115, Press = -2.76346211676152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11572.593   -11572.593   -11704.924   -11704.924    256.00406    256.00406    68330.297    68330.297    480.99125    480.99125 
   13000   -11579.634   -11579.634   -11708.827   -11708.827    249.93227    249.93227    68246.727    68246.727    1145.5334    1145.5334 
Loop time of 72.6759 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.189 ns/day, 20.188 hours/ns, 13.760 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.896     | 71.896     | 71.896     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098834   | 0.098834   | 0.098834   |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.58265    | 0.58265    | 0.58265    |   0.0 |  0.80
Other   |            | 0.09867    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  419856 ave 419856 max 419856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419856
Ave neighs/atom = 104.964
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.130979675493, Press = -0.838779874018951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11579.634   -11579.634   -11708.827   -11708.827    249.93227    249.93227    68246.727    68246.727    1145.5334    1145.5334 
   14000   -11574.434   -11574.434   -11706.141   -11706.141    254.79686    254.79686    68278.573    68278.573    1034.0818    1034.0818 
Loop time of 68.7394 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.257 ns/day, 19.094 hours/ns, 14.548 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.202     | 68.202     | 68.202     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15815    | 0.15815    | 0.15815    |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33942    | 0.33942    | 0.33942    |   0.0 |  0.49
Other   |            | 0.03975    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  421294 ave 421294 max 421294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421294
Ave neighs/atom = 105.323
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.038576811811, Press = -2.86329312322634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11574.434   -11574.434   -11706.141   -11706.141    254.79686    254.79686    68278.573    68278.573    1034.0818    1034.0818 
   15000    -11577.67    -11577.67   -11706.768   -11706.768    249.74755    249.74755    68296.725    68296.725     682.1785     682.1785 
Loop time of 68.8439 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.255 ns/day, 19.123 hours/ns, 14.526 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.275     | 68.275     | 68.275     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05812    | 0.05812    | 0.05812    |   0.0 |  0.08
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.49043    | 0.49043    | 0.49043    |   0.0 |  0.71
Other   |            | 0.02036    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  421218 ave 421218 max 421218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421218
Ave neighs/atom = 105.305
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.033269988292, Press = -0.239396536711715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -11577.67    -11577.67   -11706.768   -11706.768    249.74755    249.74755    68296.725    68296.725     682.1785     682.1785 
   16000   -11571.323   -11571.323   -11704.144   -11704.144    256.95001    256.95001    68339.004    68339.004    394.13013    394.13013 
Loop time of 66.911 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.291 ns/day, 18.586 hours/ns, 14.945 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.283     | 66.283     | 66.283     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11823    | 0.11823    | 0.11823    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46977    | 0.46977    | 0.46977    |   0.0 |  0.70
Other   |            | 0.03991    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  420718 ave 420718 max 420718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420718
Ave neighs/atom = 105.18
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.098508666166, Press = -1.35107710854524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11571.323   -11571.323   -11704.144   -11704.144    256.95001    256.95001    68339.004    68339.004    394.13013    394.13013 
   17000    -11573.71    -11573.71   -11707.276   -11707.276    258.39275    258.39275    68364.996    68364.996    -308.3269    -308.3269 
Loop time of 65.2318 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.325 ns/day, 18.120 hours/ns, 15.330 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.723     | 64.723     | 64.723     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058212   | 0.058212   | 0.058212   |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43053    | 0.43053    | 0.43053    |   0.0 |  0.66
Other   |            | 0.02012    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  419288 ave 419288 max 419288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419288
Ave neighs/atom = 104.822
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.101658449702, Press = -3.31060456528321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -11573.71    -11573.71   -11707.276   -11707.276    258.39275    258.39275    68364.996    68364.996    -308.3269    -308.3269 
   18000   -11574.557   -11574.557       -11704       -11704    250.41574    250.41574    68429.173    68429.173   -874.21821   -874.21821 
Loop time of 68.5236 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.261 ns/day, 19.034 hours/ns, 14.594 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.955     | 67.955     | 67.955     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098275   | 0.098275   | 0.098275   |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36983    | 0.36983    | 0.36983    |   0.0 |  0.54
Other   |            | 0.1001     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  418972 ave 418972 max 418972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418972
Ave neighs/atom = 104.743
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.165565527601, Press = -4.91900618331715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11574.557   -11574.557       -11704       -11704    250.41574    250.41574    68429.173    68429.173   -874.21821   -874.21821 
   19000   -11579.127   -11579.127   -11708.585   -11708.585    250.44555    250.44555    68320.008    68320.008    136.92779    136.92779 
Loop time of 75.5701 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.143 ns/day, 20.992 hours/ns, 13.233 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.951     | 74.951     | 74.951     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078285   | 0.078285   | 0.078285   |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52031    | 0.52031    | 0.52031    |   0.0 |  0.69
Other   |            | 0.02009    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  417244 ave 417244 max 417244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417244
Ave neighs/atom = 104.311
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.047331807639, Press = -3.5865940856383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11579.127   -11579.127   -11708.585   -11708.585    250.44555    250.44555    68320.008    68320.008    136.92779    136.92779 
   20000   -11573.178   -11573.178   -11704.444   -11704.444    253.94352    253.94352    68383.587    68383.587   -271.48536   -271.48536 
Loop time of 71.7965 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.203 ns/day, 19.943 hours/ns, 13.928 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.169     | 71.169     | 71.169     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098534   | 0.098534   | 0.098534   |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48861    | 0.48861    | 0.48861    |   0.0 |  0.68
Other   |            | 0.04017    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  419528 ave 419528 max 419528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419528
Ave neighs/atom = 104.882
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.942470474754, Press = -1.66338531645426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11573.178   -11573.178   -11704.444   -11704.444    253.94352    253.94352    68383.587    68383.587   -271.48536   -271.48536 
   21000   -11577.731   -11577.731   -11705.781   -11705.781    247.72048    247.72048    68371.836    68371.836   -317.41047   -317.41047 
Loop time of 75.0695 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.151 ns/day, 20.853 hours/ns, 13.321 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.473     | 74.473     | 74.473     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077695   | 0.077695   | 0.077695   |   0.0 |  0.10
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.49898    | 0.49898    | 0.49898    |   0.0 |  0.66
Other   |            | 0.01976    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  418382 ave 418382 max 418382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418382
Ave neighs/atom = 104.596
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.923697561843, Press = -2.85635843290823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11577.731   -11577.731   -11705.781   -11705.781    247.72048    247.72048    68371.836    68371.836   -317.41047   -317.41047 
   22000   -11576.741   -11576.741   -11706.181   -11706.181    250.40995    250.40995    68357.872    68357.872   -112.24838   -112.24838 
Loop time of 74.1975 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.164 ns/day, 20.610 hours/ns, 13.478 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.543     | 73.543     | 73.543     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18827    | 0.18827    | 0.18827    |   0.0 |  0.25
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.40922    | 0.40922    | 0.40922    |   0.0 |  0.55
Other   |            | 0.05723    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  418868 ave 418868 max 418868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418868
Ave neighs/atom = 104.717
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.898769210259, Press = -0.0981930837696144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11576.741   -11576.741   -11706.181   -11706.181    250.40995    250.40995    68357.872    68357.872   -112.24838   -112.24838 
   23000   -11574.417   -11574.417   -11705.751   -11705.751    254.07513    254.07513    68295.451    68295.451     848.5861     848.5861 
Loop time of 72.381 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.194 ns/day, 20.106 hours/ns, 13.816 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.884     | 71.884     | 71.884     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11779    | 0.11779    | 0.11779    |   0.0 |  0.16
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.33872    | 0.33872    | 0.33872    |   0.0 |  0.47
Other   |            | 0.04007    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  418560 ave 418560 max 418560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418560
Ave neighs/atom = 104.64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.887085194243, Press = 1.55473582828473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11574.417   -11574.417   -11705.751   -11705.751    254.07513    254.07513    68295.451    68295.451     848.5861     848.5861 
   24000   -11571.335   -11571.335   -11703.595   -11703.595    255.86745    255.86745    68369.921    68369.921    30.014994    30.014994 
Loop time of 72.5888 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.190 ns/day, 20.164 hours/ns, 13.776 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.991     | 71.991     | 71.991     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098033   | 0.098033   | 0.098033   |   0.0 |  0.14
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.45879    | 0.45879    | 0.45879    |   0.0 |  0.63
Other   |            | 0.04057    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  420580 ave 420580 max 420580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420580
Ave neighs/atom = 105.145
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.992856046929, Press = -1.29345388328608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11571.335   -11571.335   -11703.595   -11703.595    255.86745    255.86745    68369.921    68369.921    30.014994    30.014994 
   25000   -11577.256   -11577.256   -11706.843   -11706.843    250.69417    250.69417    68390.549    68390.549   -684.99636   -684.99636 
Loop time of 70.1481 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.232 ns/day, 19.486 hours/ns, 14.256 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.605     | 69.605     | 69.605     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076348   | 0.076348   | 0.076348   |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44737    | 0.44737    | 0.44737    |   0.0 |  0.64
Other   |            | 0.01982    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  418864 ave 418864 max 418864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418864
Ave neighs/atom = 104.716
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.007734254006, Press = -1.4021237116504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11577.256   -11577.256   -11706.843   -11706.843    250.69417    250.69417    68390.549    68390.549   -684.99636   -684.99636 
   26000   -11570.942   -11570.942   -11703.176   -11703.176     255.8165     255.8165    68387.404    68387.404   -98.536021   -98.536021 
Loop time of 69.4812 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.244 ns/day, 19.300 hours/ns, 14.392 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.965     | 68.965     | 68.965     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098022   | 0.098022   | 0.098022   |   0.0 |  0.14
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.35836    | 0.35836    | 0.35836    |   0.0 |  0.52
Other   |            | 0.05994    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  417974 ave 417974 max 417974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417974
Ave neighs/atom = 104.493
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.057626802143, Press = -1.16948503810387
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11570.942   -11570.942   -11703.176   -11703.176     255.8165     255.8165    68387.404    68387.404   -98.536021   -98.536021 
   27000   -11572.551   -11572.551   -11705.681   -11705.681    257.54817    257.54817    68433.592    68433.592   -1095.3933   -1095.3933 
Loop time of 69.9253 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.236 ns/day, 19.424 hours/ns, 14.301 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.351     | 69.351     | 69.351     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13831    | 0.13831    | 0.13831    |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35611    | 0.35611    | 0.35611    |   0.0 |  0.51
Other   |            | 0.08014    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  418372 ave 418372 max 418372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418372
Ave neighs/atom = 104.593
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.051478330135, Press = -0.972243515176665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11572.551   -11572.551   -11705.681   -11705.681    257.54817    257.54817    68433.592    68433.592   -1095.3933   -1095.3933 
   28000   -11577.976   -11577.976   -11709.547   -11709.547    254.53386    254.53386    68415.678    68415.678   -1274.9742   -1274.9742 
Loop time of 70.1502 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.232 ns/day, 19.486 hours/ns, 14.255 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.592     | 69.592     | 69.592     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098037   | 0.098037   | 0.098037   |   0.0 |  0.14
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.42016    | 0.42016    | 0.42016    |   0.0 |  0.60
Other   |            | 0.03989    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416952 ave 416952 max 416952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416952
Ave neighs/atom = 104.238
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.009612240024, Press = -2.74499405093141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -11577.976   -11577.976   -11709.547   -11709.547    254.53386    254.53386    68415.678    68415.678   -1274.9742   -1274.9742 
   29000   -11569.281   -11569.281   -11701.384   -11701.384    255.56247    255.56247    68504.137    68504.137   -1583.7982   -1583.7982 
Loop time of 70.2856 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.229 ns/day, 19.524 hours/ns, 14.228 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.788     | 69.788     | 69.788     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07836    | 0.07836    | 0.07836    |   0.0 |  0.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37913    | 0.37913    | 0.37913    |   0.0 |  0.54
Other   |            | 0.03985    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416998 ave 416998 max 416998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416998
Ave neighs/atom = 104.249
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.056957899199, Press = -0.86388144214505
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -11569.281   -11569.281   -11701.384   -11701.384    255.56247    255.56247    68504.137    68504.137   -1583.7982   -1583.7982 
   30000   -11578.311   -11578.311   -11706.365   -11706.365    247.73029    247.73029     68387.95     68387.95   -585.87241   -585.87241 
Loop time of 69.5489 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.242 ns/day, 19.319 hours/ns, 14.378 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.101     | 69.101     | 69.101     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078876   | 0.078876   | 0.078876   |   0.0 |  0.11
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32908    | 0.32908    | 0.32908    |   0.0 |  0.47
Other   |            | 0.03996    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  415438 ave 415438 max 415438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415438
Ave neighs/atom = 103.859
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.07187915358, Press = -0.449245182073534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -11578.311   -11578.311   -11706.365   -11706.365    247.73029    247.73029     68387.95     68387.95   -585.87241   -585.87241 
   31000   -11573.905   -11573.905   -11705.126   -11705.126    253.85709    253.85709    68419.889    68419.889   -841.67004   -841.67004 
Loop time of 68.4149 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.263 ns/day, 19.004 hours/ns, 14.617 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.86      | 67.86      | 67.86      |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05787    | 0.05787    | 0.05787    |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.457      | 0.457      | 0.457      |   0.0 |  0.67
Other   |            | 0.04028    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  418288 ave 418288 max 418288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418288
Ave neighs/atom = 104.572
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
68354.825892245

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0