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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.430949777364731*${_u_distance}
variable latticeconst_converted equal 5.430949777364731*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43094977736473
Lattice spacing in x,y,z = 5.43095 5.43095 5.43095
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000774145 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim SW_StillingerWeber_1985_Si__MO_405512056662_005
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160187.033967556    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*1*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160187.033967556*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160187.033967556 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -34408.776   -34408.776     -34691.2     -34691.2       273.15       273.15    160187.03    160187.03    1883.1869    1883.1869 
    1000   -34102.656   -34102.656   -34395.565   -34395.565    283.29074    283.29074    160807.25    160807.25   -469.21202   -469.21202 
Loop time of 83.3958 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.036 ns/day, 23.165 hours/ns, 11.991 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.434     | 82.434     | 82.434     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073493   | 0.073493   | 0.073493   |   0.0 |  0.09
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.81158    | 0.81158    | 0.81158    |   0.0 |  0.97
Other   |            | 0.07689    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -34102.656   -34102.656   -34395.565   -34395.565    283.29074    283.29074    160807.25    160807.25   -469.21202   -469.21202 
    2000   -34132.001   -34132.001   -34402.894   -34402.894    261.99735    261.99735    160651.63    160651.63     290.6741     290.6741 
Loop time of 96.0286 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.900 ns/day, 26.675 hours/ns, 10.414 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.373     | 95.373     | 95.373     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10867    | 0.10867    | 0.10867    |   0.0 |  0.11
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.50948    | 0.50948    | 0.50948    |   0.0 |  0.53
Other   |            | 0.03721    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274396 ave 274396 max 274396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274396
Ave neighs/atom = 34.2995
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -34132.001   -34132.001   -34402.894   -34402.894    261.99735    261.99735    160651.63    160651.63     290.6741     290.6741 
    3000   -34120.921   -34120.921   -34407.393   -34407.393    277.06512    277.06512    160727.27    160727.27   -180.14782   -180.14782 
Loop time of 95.8677 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.901 ns/day, 26.630 hours/ns, 10.431 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.723     | 94.723     | 94.723     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17351    | 0.17351    | 0.17351    |   0.0 |  0.18
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.82469    | 0.82469    | 0.82469    |   0.0 |  0.86
Other   |            | 0.1465     |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274194 ave 274194 max 274194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274194
Ave neighs/atom = 34.2743
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -34120.921   -34120.921   -34407.393   -34407.393    277.06512    277.06512    160727.27    160727.27   -180.14782   -180.14782 
    4000   -34122.986   -34122.986   -34405.695   -34405.695    273.42552    273.42552    160691.46    160691.46    45.285937    45.285937 
Loop time of 94.7152 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.912 ns/day, 26.310 hours/ns, 10.558 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.83      | 93.83      | 93.83      |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14403    | 0.14403    | 0.14403    |   0.0 |  0.15
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.64463    | 0.64463    | 0.64463    |   0.0 |  0.68
Other   |            | 0.0962     |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274184 ave 274184 max 274184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274184
Ave neighs/atom = 34.273
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -34122.986   -34122.986   -34405.695   -34405.695    273.42552    273.42552    160691.46    160691.46    45.285937    45.285937 
    5000   -34124.891   -34124.891   -34401.026   -34401.026    267.06747    267.06747    160635.75    160635.75    372.31547    372.31547 
Loop time of 92.5788 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.933 ns/day, 25.716 hours/ns, 10.802 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.695     | 91.695     | 91.695     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11415    | 0.11415    | 0.11415    |   0.0 |  0.12
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.71257    | 0.71257    | 0.71257    |   0.0 |  0.77
Other   |            | 0.0571     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274388 ave 274388 max 274388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274388
Ave neighs/atom = 34.2985
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 = 273.419527702217, Press = 359.59695348112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -34124.891   -34124.891   -34401.026   -34401.026    267.06747    267.06747    160635.75    160635.75    372.31547    372.31547 
    6000   -34119.279   -34119.279   -34407.372   -34407.372    278.63277    278.63277    160767.84    160767.84   -326.49184   -326.49184 
Loop time of 92.7832 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.931 ns/day, 25.773 hours/ns, 10.778 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.846     | 91.846     | 91.846     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16369    | 0.16369    | 0.16369    |   0.0 |  0.18
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.73724    | 0.73724    | 0.73724    |   0.0 |  0.79
Other   |            | 0.03582    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274528 ave 274528 max 274528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274528
Ave neighs/atom = 34.316
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 = 272.798545358196, Press = 3.84270101211822
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -34119.279   -34119.279   -34407.372   -34407.372    278.63277    278.63277    160767.84    160767.84   -326.49184   -326.49184 
    7000   -34128.597   -34128.597   -34410.164   -34410.164    272.32087    272.32087    160686.62    160686.62    88.986106    88.986106 
Loop time of 95.0167 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.909 ns/day, 26.394 hours/ns, 10.524 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.087     | 94.087     | 94.087     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11526    | 0.11526    | 0.11526    |   0.0 |  0.12
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.6974     | 0.6974     | 0.6974     |   0.0 |  0.73
Other   |            | 0.1168     |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273994 ave 273994 max 273994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273994
Ave neighs/atom = 34.2493
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 = 273.063745255969, Press = 6.63691176500982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -34128.597   -34128.597   -34410.164   -34410.164    272.32087    272.32087    160686.62    160686.62    88.986106    88.986106 
    8000   -34121.545   -34121.545   -34402.437   -34402.437    271.66855    271.66855    160726.87    160726.87   -164.89737   -164.89737 
Loop time of 90.6664 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.953 ns/day, 25.185 hours/ns, 11.029 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.838     | 89.838     | 89.838     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12317    | 0.12317    | 0.12317    |   0.0 |  0.14
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.64946    | 0.64946    | 0.64946    |   0.0 |  0.72
Other   |            | 0.05605    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274262 ave 274262 max 274262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274262
Ave neighs/atom = 34.2828
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 = 273.093557828291, Press = 1.75943702473344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -34121.545   -34121.545   -34402.437   -34402.437    271.66855    271.66855    160726.87    160726.87   -164.89737   -164.89737 
    9000   -34125.856   -34125.856   -34407.261   -34407.261    272.16498    272.16498    160641.18    160641.18    460.14356    460.14356 
Loop time of 89.932 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.961 ns/day, 24.981 hours/ns, 11.120 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.875     | 88.875     | 88.875     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12379    | 0.12379    | 0.12379    |   0.0 |  0.14
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.81683    | 0.81683    | 0.81683    |   0.0 |  0.91
Other   |            | 0.1164     |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274466 ave 274466 max 274466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274466
Ave neighs/atom = 34.3083
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 = 273.06709974625, Press = 3.5769340637231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -34125.856   -34125.856   -34407.261   -34407.261    272.16498    272.16498    160641.18    160641.18    460.14356    460.14356 
   10000   -34121.914   -34121.914   -34403.527   -34403.527    272.36598    272.36598    160846.06    160846.06   -931.25005   -931.25005 
Loop time of 79.2847 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.090 ns/day, 22.024 hours/ns, 12.613 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.414     | 78.414     | 78.414     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094447   | 0.094447   | 0.094447   |   0.0 |  0.12
Output  | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 |   0.0 |  0.00
Modify  | 0.69882    | 0.69882    | 0.69882    |   0.0 |  0.88
Other   |            | 0.07729    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274180 ave 274180 max 274180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274180
Ave neighs/atom = 34.2725
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 = 273.124498560758, Press = -0.489549782067445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -34121.914   -34121.914   -34403.527   -34403.527    272.36598    272.36598    160846.06    160846.06   -931.25005   -931.25005 
   11000   -34123.824   -34123.824   -34403.539   -34403.539    270.53007    270.53007    160524.32    160524.32    1131.1126    1131.1126 
Loop time of 75.3946 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.146 ns/day, 20.943 hours/ns, 13.264 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.535     | 74.535     | 74.535     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.106      | 0.106      | 0.106      |   0.0 |  0.14
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.66498    | 0.66498    | 0.66498    |   0.0 |  0.88
Other   |            | 0.0882     |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274288 ave 274288 max 274288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274288
Ave neighs/atom = 34.286
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 = 272.983607980764, Press = 1.68283498610045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -34123.824   -34123.824   -34403.539   -34403.539    270.53007    270.53007    160524.32    160524.32    1131.1126    1131.1126 
   12000    -34125.91    -34125.91   -34405.644   -34405.644    270.54829    270.54829    160775.36    160775.36    -497.1063    -497.1063 
Loop time of 71.8989 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.202 ns/day, 19.972 hours/ns, 13.908 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.206     | 71.206     | 71.206     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11551    | 0.11551    | 0.11551    |   0.0 |  0.16
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.52049    | 0.52049    | 0.52049    |   0.0 |  0.72
Other   |            | 0.05696    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274686 ave 274686 max 274686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274686
Ave neighs/atom = 34.3357
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 = 273.121017599938, Press = 2.54968994542238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -34125.91    -34125.91   -34405.644   -34405.644    270.54829    270.54829    160775.36    160775.36    -497.1063    -497.1063 
   13000   -34113.352   -34113.352   -34400.211   -34400.211    277.44017    277.44017    160666.91    160666.91    285.51645    285.51645 
Loop time of 74.4899 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.160 ns/day, 20.692 hours/ns, 13.425 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.705     | 73.705     | 73.705     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075599   | 0.075599   | 0.075599   |   0.0 |  0.10
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.65205    | 0.65205    | 0.65205    |   0.0 |  0.88
Other   |            | 0.05717    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274238 ave 274238 max 274238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274238
Ave neighs/atom = 34.2797
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 = 273.266511535007, Press = -0.619513741000539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -34113.352   -34113.352   -34400.211   -34400.211    277.44017    277.44017    160666.91    160666.91    285.51645    285.51645 
   14000    -34122.94    -34122.94   -34416.405   -34416.405    283.82813    283.82813    160716.35    160716.35    1.7127935    1.7127935 
Loop time of 71.7962 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.203 ns/day, 19.943 hours/ns, 13.928 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.151     | 71.151     | 71.151     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095897   | 0.095897   | 0.095897   |   0.0 |  0.13
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.49134    | 0.49134    | 0.49134    |   0.0 |  0.68
Other   |            | 0.05826    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274372 ave 274372 max 274372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274372
Ave neighs/atom = 34.2965
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 = 273.405025302746, Press = 2.97635963226948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -34122.94    -34122.94   -34416.405   -34416.405    283.82813    283.82813    160716.35    160716.35    1.7127935    1.7127935 
   15000   -34122.567   -34122.567   -34404.555   -34404.555    272.72822    272.72822    160767.15    160767.15    -421.5293    -421.5293 
Loop time of 72.7035 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.188 ns/day, 20.195 hours/ns, 13.754 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.883     | 71.883     | 71.883     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0967     | 0.0967     | 0.0967     |   0.0 |  0.13
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.64485    | 0.64485    | 0.64485    |   0.0 |  0.89
Other   |            | 0.07843    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274030 ave 274030 max 274030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274030
Ave neighs/atom = 34.2537
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 = 273.363568007549, Press = -0.646568362060351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -34122.567   -34122.567   -34404.555   -34404.555    272.72822    272.72822    160767.15    160767.15    -421.5293    -421.5293 
   16000   -34123.461   -34123.461   -34403.172   -34403.172    270.52637    270.52637    160703.38    160703.38    49.149188    49.149188 
Loop time of 71.1834 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.214 ns/day, 19.773 hours/ns, 14.048 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.489     | 70.489     | 70.489     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075752   | 0.075752   | 0.075752   |   0.0 |  0.11
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.54083    | 0.54083    | 0.54083    |   0.0 |  0.76
Other   |            | 0.07777    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274248 ave 274248 max 274248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274248
Ave neighs/atom = 34.281
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 = 273.407112998912, Press = 1.1090317138275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -34123.461   -34123.461   -34403.172   -34403.172    270.52637    270.52637    160703.38    160703.38    49.149188    49.149188 
   17000   -34121.904   -34121.904   -34401.668   -34401.668    270.57647    270.57647    160744.62    160744.62   -279.67922   -279.67922 
Loop time of 67.3143 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.284 ns/day, 18.698 hours/ns, 14.856 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.608     | 66.608     | 66.608     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096129   | 0.096129   | 0.096129   |   0.0 |  0.14
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.55188    | 0.55188    | 0.55188    |   0.0 |  0.82
Other   |            | 0.05777    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274302 ave 274302 max 274302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274302
Ave neighs/atom = 34.2878
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 = 273.363029934749, Press = 0.289440801277073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -34121.904   -34121.904   -34401.668   -34401.668    270.57647    270.57647    160744.62    160744.62   -279.67922   -279.67922 
   18000   -34124.352   -34124.352   -34406.178   -34406.178    272.57178    272.57178    160627.84    160627.84     529.6333     529.6333 
Loop time of 70.0623 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.233 ns/day, 19.462 hours/ns, 14.273 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.286     | 69.286     | 69.286     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096518   | 0.096518   | 0.096518   |   0.0 |  0.14
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.56143    | 0.56143    | 0.56143    |   0.0 |  0.80
Other   |            | 0.1181     |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274290 ave 274290 max 274290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274290
Ave neighs/atom = 34.2863
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 = 273.416013025646, Press = 1.23998940626088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -34124.352   -34124.352   -34406.178   -34406.178    272.57178    272.57178    160627.84    160627.84     529.6333     529.6333 
   19000   -34118.284   -34118.284   -34402.615   -34402.615     274.9947     274.9947    160870.47    160870.47   -1034.4941   -1034.4941 
Loop time of 71.048 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.216 ns/day, 19.736 hours/ns, 14.075 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.124     | 70.124     | 70.124     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12717    | 0.12717    | 0.12717    |   0.0 |  0.18
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.71794    | 0.71794    | 0.71794    |   0.0 |  1.01
Other   |            | 0.07888    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274162 ave 274162 max 274162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274162
Ave neighs/atom = 34.2702
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 = 273.43413802938, Press = 0.378203162533811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -34118.284   -34118.284   -34402.615   -34402.615     274.9947     274.9947    160870.47    160870.47   -1034.4941   -1034.4941 
   20000   -34123.709   -34123.709   -34415.847   -34415.847    282.54504    282.54504    160565.17    160565.17     955.2445     955.2445 
Loop time of 61.7597 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.399 ns/day, 17.155 hours/ns, 16.192 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.13      | 61.13      | 61.13      |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096697   | 0.096697   | 0.096697   |   0.0 |  0.16
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.49467    | 0.49467    | 0.49467    |   0.0 |  0.80
Other   |            | 0.03815    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274262 ave 274262 max 274262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274262
Ave neighs/atom = 34.2828
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 = 273.501295040176, Press = -0.215122741966731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -34123.709   -34123.709   -34415.847   -34415.847    282.54504    282.54504    160565.17    160565.17     955.2445     955.2445 
   21000   -34116.382   -34116.382   -34399.442   -34399.442    273.76493    273.76493    160729.08    160729.08   -82.066499   -82.066499 
Loop time of 63.3217 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.364 ns/day, 17.589 hours/ns, 15.792 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.68      | 62.68      | 62.68      |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11717    | 0.11717    | 0.11717    |   0.0 |  0.19
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.48576    | 0.48576    | 0.48576    |   0.0 |  0.77
Other   |            | 0.03869    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274072 ave 274072 max 274072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274072
Ave neighs/atom = 34.259
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 = 273.51917183851, Press = 1.03368214977372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -34116.382   -34116.382   -34399.442   -34399.442    273.76493    273.76493    160729.08    160729.08   -82.066499   -82.066499 
   22000   -34128.508   -34128.508   -34405.047   -34405.047    267.45884    267.45884     160708.8     160708.8   -81.056087   -81.056087 
Loop time of 64.0386 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.349 ns/day, 17.788 hours/ns, 15.616 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    | 63.358     | 63.358     | 63.358     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096866   | 0.096866   | 0.096866   |   0.0 |  0.15
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.52452    | 0.52452    | 0.52452    |   0.0 |  0.82
Other   |            | 0.05868    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274450 ave 274450 max 274450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274450
Ave neighs/atom = 34.3062
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 = 273.539604644298, Press = -0.257666279358603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -34128.508   -34128.508   -34405.047   -34405.047    267.45884    267.45884     160708.8     160708.8   -81.056087   -81.056087 
   23000   -34121.917   -34121.917   -34404.247   -34404.247    273.05851    273.05851    160722.35    160722.35   -70.478644   -70.478644 
Loop time of 59.5876 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.450 ns/day, 16.552 hours/ns, 16.782 timesteps/s
67.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.917     | 58.917     | 58.917     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11648    | 0.11648    | 0.11648    |   0.0 |  0.20
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.48495    | 0.48495    | 0.48495    |   0.0 |  0.81
Other   |            | 0.06891    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274282 ave 274282 max 274282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274282
Ave neighs/atom = 34.2852
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 = 273.468014365356, Press = 1.34117787201231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -34121.917   -34121.917   -34404.247   -34404.247    273.05851    273.05851    160722.35    160722.35   -70.478644   -70.478644 
   24000    -34125.28    -34125.28   -34407.746   -34407.746    273.19043    273.19043    160731.82    160731.82   -152.94664   -152.94664 
Loop time of 65.194 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.325 ns/day, 18.109 hours/ns, 15.339 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.458     | 64.458     | 64.458     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076314   | 0.076314   | 0.076314   |   0.0 |  0.12
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.60109    | 0.60109    | 0.60109    |   0.0 |  0.92
Other   |            | 0.05855    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274248 ave 274248 max 274248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274248
Ave neighs/atom = 34.281
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 = 273.441554264845, Press = -1.00884352100598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -34125.28    -34125.28   -34407.746   -34407.746    273.19043    273.19043    160731.82    160731.82   -152.94664   -152.94664 
   25000   -34124.102   -34124.102   -34408.813   -34408.813     275.3614     275.3614     160591.9     160591.9    735.15904    735.15904 
Loop time of 60.343 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.432 ns/day, 16.762 hours/ns, 16.572 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.752     | 59.752     | 59.752     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096476   | 0.096476   | 0.096476   |   0.0 |  0.16
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.43564    | 0.43564    | 0.43564    |   0.0 |  0.72
Other   |            | 0.05888    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274156 ave 274156 max 274156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274156
Ave neighs/atom = 34.2695
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 = 273.356193662454, Press = 1.05467880314948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -34124.102   -34124.102   -34408.813   -34408.813     275.3614     275.3614     160591.9     160591.9    735.15904    735.15904 
   26000   -34128.686   -34128.686   -34404.341   -34404.341    266.60311    266.60311    160766.06    160766.06   -477.35241   -477.35241 
Loop time of 60.0664 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.438 ns/day, 16.685 hours/ns, 16.648 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.407     | 59.407     | 59.407     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076341   | 0.076341   | 0.076341   |   0.0 |  0.13
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.50405    | 0.50405    | 0.50405    |   0.0 |  0.84
Other   |            | 0.0789     |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274274 ave 274274 max 274274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274274
Ave neighs/atom = 34.2843
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 = 273.308109483506, Press = 0.290173296179369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -34128.686   -34128.686   -34404.341   -34404.341    266.60311    266.60311    160766.06    160766.06   -477.35241   -477.35241 
   27000   -34122.396   -34122.396   -34407.586   -34407.586    275.82512    275.82512    160629.97    160629.97    481.52843    481.52843 
Loop time of 55.111 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.568 ns/day, 15.309 hours/ns, 18.145 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.553     | 54.553     | 54.553     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097554   | 0.097554   | 0.097554   |   0.0 |  0.18
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.42036    | 0.42036    | 0.42036    |   0.0 |  0.76
Other   |            | 0.03987    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274406 ave 274406 max 274406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274406
Ave neighs/atom = 34.3008
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 = 273.253669196421, Press = 0.246099738370013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -34122.396   -34122.396   -34407.586   -34407.586    275.82512    275.82512    160629.97    160629.97    481.52843    481.52843 
   28000   -34127.908   -34127.908   -34412.122   -34412.122    274.88174    274.88174    160756.51    160756.51   -359.69224   -359.69224 
Loop time of 74.2584 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.164 ns/day, 20.627 hours/ns, 13.466 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.421     | 73.421     | 73.421     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075501   | 0.075501   | 0.075501   |   0.0 |  0.10
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.68377    | 0.68377    | 0.68377    |   0.0 |  0.92
Other   |            | 0.0782     |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274314 ave 274314 max 274314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274314
Ave neighs/atom = 34.2893
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 = 273.22345915928, Press = 0.762651309221571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -34127.908   -34127.908   -34412.122   -34412.122    274.88174    274.88174    160756.51    160756.51   -359.69224   -359.69224 
   29000    -34123.09    -34123.09   -34409.733   -34409.733    277.23048    277.23048    160661.41    160661.41    306.67127    306.67127 
Loop time of 73.5761 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.174 ns/day, 20.438 hours/ns, 13.591 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.828     | 72.828     | 72.828     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076597   | 0.076597   | 0.076597   |   0.0 |  0.10
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.57295    | 0.57295    | 0.57295    |   0.0 |  0.78
Other   |            | 0.09809    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274206 ave 274206 max 274206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274206
Ave neighs/atom = 34.2758
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 = 273.230432522572, Press = -0.224501700463981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -34123.09    -34123.09   -34409.733   -34409.733    277.23048    277.23048    160661.41    160661.41    306.67127    306.67127 
   30000   -34123.889   -34123.889   -34408.277   -34408.277    275.04959    275.04959    160645.37    160645.37    338.85531    338.85531 
Loop time of 74.3647 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.162 ns/day, 20.657 hours/ns, 13.447 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.623     | 73.623     | 73.623     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13494    | 0.13494    | 0.13494    |   0.0 |  0.18
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.53005    | 0.53005    | 0.53005    |   0.0 |  0.71
Other   |            | 0.07708    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274120 ave 274120 max 274120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274120
Ave neighs/atom = 34.265
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 = 273.167279231125, Press = 1.80137019025744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -34123.889   -34123.889   -34408.277   -34408.277    275.04959    275.04959    160645.37    160645.37    338.85531    338.85531 
   31000   -34125.453   -34125.453   -34411.054   -34411.054    276.22207    276.22207    160775.36    160775.36   -417.13508   -417.13508 
Loop time of 68.7012 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.258 ns/day, 19.084 hours/ns, 14.556 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    | 68.152     | 68.152     | 68.152     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0758     | 0.0758     | 0.0758     |   0.0 |  0.11
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.41554    | 0.41554    | 0.41554    |   0.0 |  0.60
Other   |            | 0.0574     |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274314 ave 274314 max 274314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274314
Ave neighs/atom = 34.2893
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
160704.896111595

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0