# 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 3.5222107768058777*${_u_distance}
variable latticeconst_converted equal 3.5222107768058777*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52221077680588
Lattice spacing in x,y,z = 3.52221 3.52221 3.52221
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2221 35.2221 35.2221)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000466108 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim SNAP_LiHuChen_2018_NiMo__MO_468686727341_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43696.4368499719    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43696.4368499719/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43696.4368499719/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43696.4368499719/(1*1*${_u_distance})
variable      V0_metal equal 43696.4368499719/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43696.4368499719*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43696.4368499719 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22961.766   -22961.766   -23123.637   -23123.637       313.15       313.15    43696.437    43696.437    3956.7624    3956.7624 
    1000   -22784.266   -22784.266   -22945.101   -22945.101    311.14607    311.14607    44192.449    44192.449    2005.3945    2005.3945 
Loop time of 1616.52 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.053 ns/day, 449.033 hours/ns, 0.619 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1616.1     | 1616.1     | 1616.1     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11815    | 0.11815    | 0.11815    |   0.0 |  0.01
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.26261    | 0.26261    | 0.26261    |   0.0 |  0.02
Other   |            | 0.03831    |            |       |  0.00

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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22784.266   -22784.266   -22945.101   -22945.101    311.14607    311.14607    44192.449    44192.449    2005.3945    2005.3945 
    2000   -22797.183   -22797.183   -22955.998   -22955.998    307.23732    307.23732    44186.387    44186.387    1107.1105    1107.1105 
Loop time of 1592.1 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 442.249 hours/ns, 0.628 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1591.8     | 1591.8     | 1591.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037138   | 0.037138   | 0.037138   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.19039    | 0.19039    | 0.19039    |   0.0 |  0.01
Other   |            | 0.01816    |            |       |  0.00

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:  426994 ave 426994 max 426994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426994
Ave neighs/atom = 106.749
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22797.183   -22797.183   -22955.998   -22955.998    307.23732    307.23732    44186.387    44186.387    1107.1105    1107.1105 
    3000   -22792.365   -22792.365   -22960.008   -22960.008    324.31772    324.31772    44199.293    44199.293    302.50839    302.50839 
Loop time of 1593.5 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 442.639 hours/ns, 0.628 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1593.2     | 1593.2     | 1593.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077093   | 0.077093   | 0.077093   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.19008    | 0.19008    | 0.19008    |   0.0 |  0.01
Other   |            | 0.01812    |            |       |  0.00

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:  426666 ave 426666 max 426666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426666
Ave neighs/atom = 106.666
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22792.365   -22792.365   -22960.008   -22960.008    324.31772    324.31772    44199.293    44199.293    302.50839    302.50839 
    4000   -22794.699   -22794.699   -22955.306   -22955.306    310.70503    310.70503    44230.014    44230.014   -667.40272   -667.40272 
Loop time of 1583.87 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.055 ns/day, 439.963 hours/ns, 0.631 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1583.5     | 1583.5     | 1583.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056742   | 0.056742   | 0.056742   |   0.0 |  0.00
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27067    | 0.27067    | 0.27067    |   0.0 |  0.02
Other   |            | 0.0181     |            |       |  0.00

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:  426386 ave 426386 max 426386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426386
Ave neighs/atom = 106.597
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22794.699   -22794.699   -22955.306   -22955.306    310.70503    310.70503    44230.014    44230.014   -667.40272   -667.40272 
    5000   -22795.151   -22795.151   -22953.506   -22953.506    306.34793    306.34793    44211.611    44211.611    208.21542    208.21542 
Loop time of 1588.26 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 441.182 hours/ns, 0.630 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1588       | 1588       | 1588       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037212   | 0.037212   | 0.037212   |   0.0 |  0.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.21264    | 0.21264    | 0.21264    |   0.0 |  0.01
Other   |            | 0.01823    |            |       |  0.00

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:  425232 ave 425232 max 425232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425232
Ave neighs/atom = 106.308
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 315.237326531963, Press = 59.5543217231169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22795.151   -22795.151   -22953.506   -22953.506    306.34793    306.34793    44211.611    44211.611    208.21542    208.21542 
    6000   -22792.429   -22792.429   -22958.927   -22958.927    322.10098    322.10098    44223.632    44223.632   -553.44417   -553.44417 
Loop time of 1597.07 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 443.629 hours/ns, 0.626 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1596.8     | 1596.8     | 1596.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047076   | 0.047076   | 0.047076   |   0.0 |  0.00
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.20558    | 0.20558    | 0.20558    |   0.0 |  0.01
Other   |            | 0.01818    |            |       |  0.00

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:  425850 ave 425850 max 425850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425850
Ave neighs/atom = 106.463
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 = 312.503549083627, Press = 11.1993722569853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22792.429   -22792.429   -22958.927   -22958.927    322.10098    322.10098    44223.632    44223.632   -553.44417   -553.44417 
    7000   -22795.782   -22795.782   -22956.042   -22956.042     310.0334     310.0334    44225.871    44225.871   -611.10296   -611.10296 
Loop time of 1590.48 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 441.800 hours/ns, 0.629 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1590.1     | 1590.1     | 1590.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037226   | 0.037226   | 0.037226   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31505    | 0.31505    | 0.31505    |   0.0 |  0.02
Other   |            | 0.01811    |            |       |  0.00

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:  425120 ave 425120 max 425120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425120
Ave neighs/atom = 106.28
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 = 313.122330819292, Press = 1.59633147862949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22795.782   -22795.782   -22956.042   -22956.042     310.0334     310.0334    44225.871    44225.871   -611.10296   -611.10296 
    8000   -22793.542   -22793.542   -22960.749   -22960.749    323.47436    323.47436    44226.541    44226.541   -945.68113   -945.68113 
Loop time of 1537.34 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.056 ns/day, 427.040 hours/ns, 0.650 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1537       | 1537       | 1537       |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077109   | 0.077109   | 0.077109   |   0.0 |  0.01
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.29402    | 0.29402    | 0.29402    |   0.0 |  0.02
Other   |            | 0.0181     |            |       |  0.00

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:  425288 ave 425288 max 425288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425288
Ave neighs/atom = 106.322
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 = 312.901761722881, Press = 4.35145571572123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22793.542   -22793.542   -22960.749   -22960.749    323.47436    323.47436    44226.541    44226.541   -945.68113   -945.68113 
    9000   -22796.403   -22796.403   -22957.349   -22957.349    311.36236    311.36236    44211.633    44211.633   -97.787269   -97.787269 
Loop time of 1496.19 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 415.609 hours/ns, 0.668 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1495.8     | 1495.8     | 1495.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086989   | 0.086989   | 0.086989   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23437    | 0.23437    | 0.23437    |   0.0 |  0.02
Other   |            | 0.03825    |            |       |  0.00

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:  425080 ave 425080 max 425080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425080
Ave neighs/atom = 106.27
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 = 312.875604273808, Press = 3.03683246148502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22796.403   -22796.403   -22957.349   -22957.349    311.36236    311.36236    44211.633    44211.633   -97.787269   -97.787269 
   10000   -22794.945   -22794.945   -22957.666   -22957.666     314.7938     314.7938    44197.738    44197.738    497.79684    497.79684 
Loop time of 1481.92 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 411.645 hours/ns, 0.675 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1481.6     | 1481.6     | 1481.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10749    | 0.10749    | 0.10749    |   0.0 |  0.01
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.21511    | 0.21511    | 0.21511    |   0.0 |  0.01
Other   |            | 0.01831    |            |       |  0.00

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:  425744 ave 425744 max 425744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425744
Ave neighs/atom = 106.436
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 = 312.50596253869, Press = 9.94640401430065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22794.945   -22794.945   -22957.666   -22957.666     314.7938     314.7938    44197.738    44197.738    497.79684    497.79684 
   11000    -22791.87    -22791.87   -22956.116   -22956.116    317.74486    317.74486    44173.214    44173.214    1728.0843    1728.0843 
Loop time of 1482.79 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 411.885 hours/ns, 0.674 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1482.5     | 1482.5     | 1482.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077149   | 0.077149   | 0.077149   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.1958     | 0.1958     | 0.1958     |   0.0 |  0.01
Other   |            | 0.01813    |            |       |  0.00

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:  426204 ave 426204 max 426204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426204
Ave neighs/atom = 106.551
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 = 312.349007647426, Press = 8.20436856825457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -22791.87    -22791.87   -22956.116   -22956.116    317.74486    317.74486    44173.214    44173.214    1728.0843    1728.0843 
   12000   -22796.401   -22796.401   -22953.224   -22953.224    303.38499    303.38499    44156.091    44156.091    2588.1623    2588.1623 
Loop time of 1347.27 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.064 ns/day, 374.241 hours/ns, 0.742 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1347       | 1347       | 1347       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097495   | 0.097495   | 0.097495   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.1849     | 0.1849     | 0.1849     |   0.0 |  0.01
Other   |            | 0.01815    |            |       |  0.00

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:  427270 ave 427270 max 427270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427270
Ave neighs/atom = 106.817
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 = 312.389034351022, Press = 2.40321570920629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22796.401   -22796.401   -22953.224   -22953.224    303.38499    303.38499    44156.091    44156.091    2588.1623    2588.1623 
   13000   -22793.034   -22793.034   -22958.105   -22958.105     319.3396     319.3396    44182.869    44182.869    1153.4873    1153.4873 
Loop time of 1314.03 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.066 ns/day, 365.009 hours/ns, 0.761 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1313.7     | 1313.7     | 1313.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078152   | 0.078152   | 0.078152   |   0.0 |  0.01
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.19642    | 0.19642    | 0.19642    |   0.0 |  0.01
Other   |            | 0.01811    |            |       |  0.00

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:  428378 ave 428378 max 428378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428378
Ave neighs/atom = 107.094
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 = 312.732377718835, Press = 0.595675310679163
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22793.034   -22793.034   -22958.105   -22958.105     319.3396     319.3396    44182.869    44182.869    1153.4873    1153.4873 
   14000   -22795.303   -22795.303   -22953.277   -22953.277    305.61123    305.61123    44196.521    44196.521    922.29502    922.29502 
Loop time of 1311.5 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.066 ns/day, 364.306 hours/ns, 0.762 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1311.2     | 1311.2     | 1311.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056956   | 0.056956   | 0.056956   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19569    | 0.19569    | 0.19569    |   0.0 |  0.01
Other   |            | 0.03808    |            |       |  0.00

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:  427030 ave 427030 max 427030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427030
Ave neighs/atom = 106.757
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 = 312.675895881707, Press = 0.732132429869317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22795.303   -22795.303   -22953.277   -22953.277    305.61123    305.61123    44196.521    44196.521    922.29502    922.29502 
   15000   -22798.558   -22798.558   -22961.342   -22961.342    314.91659    314.91659    44206.008    44206.008    -226.6229    -226.6229 
Loop time of 1224.64 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.071 ns/day, 340.177 hours/ns, 0.817 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1224.4     | 1224.4     | 1224.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037221   | 0.037221   | 0.037221   |   0.0 |  0.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17544    | 0.17544    | 0.17544    |   0.0 |  0.01
Other   |            | 0.01812    |            |       |  0.00

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:  426566 ave 426566 max 426566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426566
Ave neighs/atom = 106.641
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 = 312.637319245377, Press = -1.5854034089373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22798.558   -22798.558   -22961.342   -22961.342    314.91659    314.91659    44206.008    44206.008    -226.6229    -226.6229 
   16000   -22792.229   -22792.229   -22954.975   -22954.975    314.84252    314.84252    44198.982    44198.982    737.70853    737.70853 
Loop time of 1197.97 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.072 ns/day, 332.770 hours/ns, 0.835 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1197.7     | 1197.7     | 1197.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038415   | 0.038415   | 0.038415   |   0.0 |  0.00
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21564    | 0.21564    | 0.21564    |   0.0 |  0.02
Other   |            | 0.01806    |            |       |  0.00

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:  426052 ave 426052 max 426052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426052
Ave neighs/atom = 106.513
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 = 312.539489472319, Press = -2.4265762783836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22792.229   -22792.229   -22954.975   -22954.975    314.84252    314.84252    44198.982    44198.982    737.70853    737.70853 
   17000   -22799.784   -22799.784   -22956.069   -22956.069    302.34463    302.34463    44197.558    44197.558    513.68068    513.68068 
Loop time of 1205.46 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.072 ns/day, 334.849 hours/ns, 0.830 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1205.2     | 1205.2     | 1205.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036758   | 0.036758   | 0.036758   |   0.0 |  0.00
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.21487    | 0.21487    | 0.21487    |   0.0 |  0.02
Other   |            | 0.01836    |            |       |  0.00

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:  426792 ave 426792 max 426792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426792
Ave neighs/atom = 106.698
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 = 312.473749156961, Press = -7.09360868660567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22799.784   -22799.784   -22956.069   -22956.069    302.34463    302.34463    44197.558    44197.558    513.68068    513.68068 
   18000   -22793.203   -22793.203   -22955.034   -22955.034    313.07377    313.07377    44249.665    44249.665   -1333.7119   -1333.7119 
Loop time of 1210.85 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.071 ns/day, 336.348 hours/ns, 0.826 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1210.6     | 1210.6     | 1210.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057244   | 0.057244   | 0.057244   |   0.0 |  0.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1973     | 0.1973     | 0.1973     |   0.0 |  0.02
Other   |            | 0.01825    |            |       |  0.00

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:  426344 ave 426344 max 426344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426344
Ave neighs/atom = 106.586
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 = 312.391687914544, Press = -5.38509418726152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22793.203   -22793.203   -22955.034   -22955.034    313.07377    313.07377    44249.665    44249.665   -1333.7119   -1333.7119 
   19000   -22793.614   -22793.614   -22954.326   -22954.326    310.90799    310.90799    44250.959    44250.959   -1369.3436   -1369.3436 
Loop time of 1214.97 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.071 ns/day, 337.493 hours/ns, 0.823 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1214.7     | 1214.7     | 1214.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056924   | 0.056924   | 0.056924   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.21617    | 0.21617    | 0.21617    |   0.0 |  0.02
Other   |            | 0.01815    |            |       |  0.00

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:  424358 ave 424358 max 424358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424358
Ave neighs/atom = 106.09
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 = 312.426608666431, Press = -2.30725184244842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22793.614   -22793.614   -22954.326   -22954.326    310.90799    310.90799    44250.959    44250.959   -1369.3436   -1369.3436 
   20000   -22792.366   -22792.366   -22953.519   -22953.519    311.76151    311.76151    44248.284    44248.284   -1152.4698   -1152.4698 
Loop time of 1406.97 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.061 ns/day, 390.824 hours/ns, 0.711 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1406.7     | 1406.7     | 1406.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057199   | 0.057199   | 0.057199   |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22553    | 0.22553    | 0.22553    |   0.0 |  0.02
Other   |            | 0.01823    |            |       |  0.00

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:  424032 ave 424032 max 424032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424032
Ave neighs/atom = 106.008
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.655706281986, Press = -1.36137292083733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22792.366   -22792.366   -22953.519   -22953.519    311.76151    311.76151    44248.284    44248.284   -1152.4698   -1152.4698 
   21000   -22791.197   -22791.197   -22953.327   -22953.327    313.65042    313.65042    44247.681    44247.681   -1096.7078   -1096.7078 
Loop time of 1585.31 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.055 ns/day, 440.365 hours/ns, 0.631 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1584.9     | 1584.9     | 1584.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10677    | 0.10677    | 0.10677    |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26469    | 0.26469    | 0.26469    |   0.0 |  0.02
Other   |            | 0.05808    |            |       |  0.00

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:  424388 ave 424388 max 424388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424388
Ave neighs/atom = 106.097
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 = 312.672288473555, Press = -0.112615704365335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22791.197   -22791.197   -22953.327   -22953.327    313.65042    313.65042    44247.681    44247.681   -1096.7078   -1096.7078 
   22000   -22790.359   -22790.359   -22952.303   -22952.303    313.29149    313.29149    44239.323    44239.323   -670.35297   -670.35297 
Loop time of 1570.11 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.055 ns/day, 436.140 hours/ns, 0.637 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1569.8     | 1569.8     | 1569.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037292   | 0.037292   | 0.037292   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22458    | 0.22458    | 0.22458    |   0.0 |  0.01
Other   |            | 0.05805    |            |       |  0.00

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:  423862 ave 423862 max 423862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423862
Ave neighs/atom = 105.966
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 = 312.701667368053, Press = 0.887839718546746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22790.359   -22790.359   -22952.303   -22952.303    313.29149    313.29149    44239.323    44239.323   -670.35297   -670.35297 
   23000   -22796.007   -22796.007   -22956.274   -22956.274    310.04872    310.04872    44227.934    44227.934   -673.84161   -673.84161 
Loop time of 1497.28 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 415.910 hours/ns, 0.668 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1496.9     | 1496.9     | 1496.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046903   | 0.046903   | 0.046903   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26744    | 0.26744    | 0.26744    |   0.0 |  0.02
Other   |            | 0.01799    |            |       |  0.00

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:  424692 ave 424692 max 424692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424692
Ave neighs/atom = 106.173
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 = 312.723135665948, Press = 2.71655101073782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22796.007   -22796.007   -22956.274   -22956.274    310.04872    310.04872    44227.934    44227.934   -673.84161   -673.84161 
   24000   -22790.874   -22790.874   -22953.047   -22953.047    313.73332    313.73332    44215.849    44215.849    222.99066    222.99066 
Loop time of 1495.36 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 415.379 hours/ns, 0.669 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1495       | 1495       | 1495       |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087184   | 0.087184   | 0.087184   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28544    | 0.28544    | 0.28544    |   0.0 |  0.02
Other   |            | 0.01813    |            |       |  0.00

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:  425040 ave 425040 max 425040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425040
Ave neighs/atom = 106.26
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 = 312.777096425417, Press = 3.88571489503493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22790.874   -22790.874   -22953.047   -22953.047    313.73332    313.73332    44215.849    44215.849    222.99066    222.99066 
   25000   -22795.286   -22795.286   -22957.348   -22957.348     313.5207     313.5207     44183.35     44183.35    1133.6432    1133.6432 
Loop time of 1493.16 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 414.767 hours/ns, 0.670 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1492.9     | 1492.9     | 1492.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037509   | 0.037509   | 0.037509   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21549    | 0.21549    | 0.21549    |   0.0 |  0.01
Other   |            | 0.03818    |            |       |  0.00

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:  425532 ave 425532 max 425532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425532
Ave neighs/atom = 106.383
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 = 312.899788629641, Press = 3.21130214826106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22795.286   -22795.286   -22957.348   -22957.348     313.5207     313.5207     44183.35     44183.35    1133.6432    1133.6432 
   26000   -22793.859   -22793.859   -22958.164   -22958.164    317.85911    317.85911    44201.024    44201.024    383.90171    383.90171 
Loop time of 1415.53 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.061 ns/day, 393.202 hours/ns, 0.706 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1415.2     | 1415.2     | 1415.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047028   | 0.047028   | 0.047028   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23555    | 0.23555    | 0.23555    |   0.0 |  0.02
Other   |            | 0.01806    |            |       |  0.00

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:  427116 ave 427116 max 427116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427116
Ave neighs/atom = 106.779
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 = 312.90018556145, Press = 1.25842472547107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22793.859   -22793.859   -22958.164   -22958.164    317.85911    317.85911    44201.024    44201.024    383.90171    383.90171 
   27000    -22797.64    -22797.64   -22954.745   -22954.745    303.93014    303.93014    44193.035    44193.035    906.15459    906.15459 
Loop time of 1408.45 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.061 ns/day, 391.237 hours/ns, 0.710 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1408.2     | 1408.2     | 1408.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036996   | 0.036996   | 0.036996   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.2345     | 0.2345     | 0.2345     |   0.0 |  0.02
Other   |            | 0.02806    |            |       |  0.00

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:  426070 ave 426070 max 426070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426070
Ave neighs/atom = 106.517
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 = 312.876496463931, Press = 0.77257076228663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -22797.64    -22797.64   -22954.745   -22954.745    303.93014    303.93014    44193.035    44193.035    906.15459    906.15459 
   28000   -22792.718   -22792.718   -22953.395   -22953.395     310.8408     310.8408    44201.651    44201.651    756.54833    756.54833 
Loop time of 1303.24 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.066 ns/day, 362.010 hours/ns, 0.767 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1303       | 1303       | 1303       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036841   | 0.036841   | 0.036841   |   0.0 |  0.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17405    | 0.17405    | 0.17405    |   0.0 |  0.01
Other   |            | 0.01787    |            |       |  0.00

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:  426490 ave 426490 max 426490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426490
Ave neighs/atom = 106.623
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 = 312.896455403125, Press = 0.372082919846661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22792.718   -22792.718   -22953.395   -22953.395     310.8408     310.8408    44201.651    44201.651    756.54833    756.54833 
   29000   -22796.513   -22796.513   -22955.168   -22955.168    306.92865    306.92865    44190.909    44190.909    1003.5902    1003.5902 
Loop time of 1322.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.065 ns/day, 367.446 hours/ns, 0.756 timesteps/s
70.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1322.5     | 1322.5     | 1322.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037016   | 0.037016   | 0.037016   |   0.0 |  0.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.25512    | 0.25512    | 0.25512    |   0.0 |  0.02
Other   |            | 0.01802    |            |       |  0.00

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:  426042 ave 426042 max 426042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426042
Ave neighs/atom = 106.51
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 = 312.898069697779, Press = -0.0102086955069809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -22796.513   -22796.513   -22955.168   -22955.168    306.92865    306.92865    44190.909    44190.909    1003.5902    1003.5902 
   30000   -22796.898   -22796.898   -22957.866   -22957.866    311.40277    311.40277    44185.707    44185.707    1008.8095    1008.8095 
Loop time of 1311.39 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.066 ns/day, 364.274 hours/ns, 0.763 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1311       | 1311       | 1311       |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057213   | 0.057213   | 0.057213   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24498    | 0.24498    | 0.24498    |   0.0 |  0.02
Other   |            | 0.0381     |            |       |  0.00

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:  426484 ave 426484 max 426484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426484
Ave neighs/atom = 106.621
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 = 312.881817789694, Press = -0.821002025401009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22796.898   -22796.898   -22957.866   -22957.866    311.40277    311.40277    44185.707    44185.707    1008.8095    1008.8095 
   31000   -22792.567   -22792.567   -22954.478   -22954.478    313.22734    313.22734    44187.617    44187.617    1258.7438    1258.7438 
Loop time of 1310.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.066 ns/day, 363.949 hours/ns, 0.763 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1309.9     | 1309.9     | 1309.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066791   | 0.066791   | 0.066791   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.24197    | 0.24197    | 0.24197    |   0.0 |  0.02
Other   |            | 0.01801    |            |       |  0.00

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:  427182 ave 427182 max 427182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427182
Ave neighs/atom = 106.796
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 = 312.814391639703, Press = -0.774883924180367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22792.567   -22792.567   -22954.478   -22954.478    313.22734    313.22734    44187.617    44187.617    1258.7438    1258.7438 
   32000   -22795.654   -22795.654   -22955.852   -22955.852    309.91483    309.91483    44180.327    44180.327    1400.4862    1400.4862 
Loop time of 1317.38 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.066 ns/day, 365.939 hours/ns, 0.759 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1317.1     | 1317.1     | 1317.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036865   | 0.036865   | 0.036865   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.23553    | 0.23553    | 0.23553    |   0.0 |  0.02
Other   |            | 0.01808    |            |       |  0.00

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:  426600 ave 426600 max 426600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426600
Ave neighs/atom = 106.65
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 = 312.823617043138, Press = -1.79642882423057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -22795.654   -22795.654   -22955.852   -22955.852    309.91483    309.91483    44180.327    44180.327    1400.4862    1400.4862 
   33000   -22794.702   -22794.702   -22956.212   -22956.212    312.45146    312.45146    44199.926    44199.926    594.11038    594.11038 
Loop time of 1301.48 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.066 ns/day, 361.523 hours/ns, 0.768 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1301.1     | 1301.1     | 1301.1     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057065   | 0.057065   | 0.057065   |   0.0 |  0.00
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.31287    | 0.31287    | 0.31287    |   0.0 |  0.02
Other   |            | 0.01806    |            |       |  0.00

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:  426854 ave 426854 max 426854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426854
Ave neighs/atom = 106.713
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 = 312.901241382185, Press = -3.11976738409955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -22794.702   -22794.702   -22956.212   -22956.212    312.45146    312.45146    44199.926    44199.926    594.11038    594.11038 
   34000   -22791.209   -22791.209   -22954.854   -22954.854    316.58074    316.58074    44228.739    44228.739   -426.16499   -426.16499 
Loop time of 1305.38 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.066 ns/day, 362.604 hours/ns, 0.766 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1305.1     | 1305.1     | 1305.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037284   | 0.037284   | 0.037284   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.195      | 0.195      | 0.195      |   0.0 |  0.01
Other   |            | 0.03809    |            |       |  0.00

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:  426496 ave 426496 max 426496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426496
Ave neighs/atom = 106.624
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 = 312.941755691399, Press = -1.28200632871592
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -22791.209   -22791.209   -22954.854   -22954.854    316.58074    316.58074    44228.739    44228.739   -426.16499   -426.16499 
   35000   -22796.409   -22796.409   -22958.931   -22958.931     314.4105     314.4105    44225.455    44225.455   -776.96328   -776.96328 
Loop time of 1319.86 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.065 ns/day, 366.628 hours/ns, 0.758 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1319.6     | 1319.6     | 1319.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037202   | 0.037202   | 0.037202   |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19592    | 0.19592    | 0.19592    |   0.0 |  0.01
Other   |            | 0.04097    |            |       |  0.00

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:  425320 ave 425320 max 425320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425320
Ave neighs/atom = 106.33
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 = 312.952203691143, Press = -0.801575173692649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -22796.409   -22796.409   -22958.931   -22958.931     314.4105     314.4105    44225.455    44225.455   -776.96328   -776.96328 
   36000    -22794.63    -22794.63   -22955.504   -22955.504    311.22214    311.22214    44242.595    44242.595   -1134.3054   -1134.3054 
Loop time of 1300.85 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.066 ns/day, 361.347 hours/ns, 0.769 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1300.6     | 1300.6     | 1300.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037059   | 0.037059   | 0.037059   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.19514    | 0.19514    | 0.19514    |   0.0 |  0.02
Other   |            | 0.01807    |            |       |  0.00

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:  425142 ave 425142 max 425142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425142
Ave neighs/atom = 106.285
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 = 312.954485804077, Press = -0.468772998408383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -22794.63    -22794.63   -22955.504   -22955.504    311.22214    311.22214    44242.595    44242.595   -1134.3054   -1134.3054 
   37000   -22790.125   -22790.125   -22954.486   -22954.486      317.968      317.968    44246.917    44246.917   -1145.0656   -1145.0656 
Loop time of 1365.76 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.063 ns/day, 379.378 hours/ns, 0.732 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1365.5     | 1365.5     | 1365.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038391   | 0.038391   | 0.038391   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.23952    | 0.23952    | 0.23952    |   0.0 |  0.02
Other   |            | 0.01863    |            |       |  0.00

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:  424308 ave 424308 max 424308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424308
Ave neighs/atom = 106.077
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 = 312.963238274386, Press = -0.217057144645743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -22790.125   -22790.125   -22954.486   -22954.486      317.968      317.968    44246.917    44246.917   -1145.0656   -1145.0656 
   38000   -22796.317   -22796.317    -22955.56    -22955.56     308.0668     308.0668    44297.206    44297.206   -3436.6471   -3436.6471 
Loop time of 1393.03 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.062 ns/day, 386.954 hours/ns, 0.718 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1392.7     | 1392.7     | 1392.7     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058937   | 0.058937   | 0.058937   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28229    | 0.28229    | 0.28229    |   0.0 |  0.02
Other   |            | 0.03969    |            |       |  0.00

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:  425070 ave 425070 max 425070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425070
Ave neighs/atom = 106.267
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44213.8184935374

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0