# 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 3.302538052201271*${_u_distance}
variable latticeconst_converted equal 3.302538052201271*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30253805220127
Lattice spacing in x,y,z = 3.30254 3.30254 3.30254
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.0254 33.0254 33.0254)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000258923 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_CuTa__MO_950828638160_000
pair_coeff    * * Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36019.9819546838    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36019.9819546838/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36019.9819546838/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36019.9819546838/(1*1*${_u_distance})
variable      V0_metal equal 36019.9819546838/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36019.9819546838*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36019.9819546838 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 = 8.39534
  ghost atom cutoff = 8.39534
  binsize = 4.19767, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.39534
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16099.088   -16099.088   -16180.003   -16180.003       313.15       313.15    36019.982    36019.982    2399.4472    2399.4472 
    1000   -16017.248   -16017.248   -16096.312   -16096.312    305.98813    305.98813    36189.267    36189.267   -2165.2912   -2165.2912 
Loop time of 9.40835 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.183 ns/day, 2.613 hours/ns, 106.289 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.1452     | 9.1452     | 9.1452     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086941   | 0.086941   | 0.086941   |   0.0 |  0.92
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.16407    | 0.16407    | 0.16407    |   0.0 |  1.74
Other   |            | 0.01205    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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 = 136
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16017.248   -16017.248   -16096.312   -16096.312    305.98813    305.98813    36189.267    36189.267   -2165.2912   -2165.2912 
    2000   -16014.503   -16014.503   -16098.923   -16098.923    326.71752    326.71752    36219.982    36219.982   -3375.6074   -3375.6074 
Loop time of 9.50624 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.089 ns/day, 2.641 hours/ns, 105.194 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2981     | 9.2981     | 9.2981     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051383   | 0.051383   | 0.051383   |   0.0 |  0.54
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.1448     | 0.1448     | 0.1448     |   0.0 |  1.52
Other   |            | 0.01188    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5433 ave 5433 max 5433 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:  273266 ave 273266 max 273266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273266
Ave neighs/atom = 136.633
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16014.503   -16014.503   -16098.923   -16098.923    326.71752    326.71752    36219.982    36219.982   -3375.6074   -3375.6074 
    3000   -16018.132   -16018.132   -16106.936   -16106.936    343.68376    343.68376      36199.2      36199.2   -2632.3961   -2632.3961 
Loop time of 11.9194 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.249 ns/day, 3.311 hours/ns, 83.897 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.66      | 11.66      | 11.66      |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051778   | 0.051778   | 0.051778   |   0.0 |  0.43
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.19532    | 0.19532    | 0.19532    |   0.0 |  1.64
Other   |            | 0.01216    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5439 ave 5439 max 5439 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:  272944 ave 272944 max 272944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272944
Ave neighs/atom = 136.472
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16018.132   -16018.132   -16106.936   -16106.936    343.68376    343.68376      36199.2      36199.2   -2632.3961   -2632.3961 
    4000   -16015.207   -16015.207   -16096.597   -16096.597    314.98728    314.98728    36177.825    36177.825   -1066.2422   -1066.2422 
Loop time of 12.1041 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.138 ns/day, 3.362 hours/ns, 82.616 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.754     | 11.754     | 11.754     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11187    | 0.11187    | 0.11187    |   0.0 |  0.92
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.20561    | 0.20561    | 0.20561    |   0.0 |  1.70
Other   |            | 0.0324     |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5417 ave 5417 max 5417 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:  272796 ave 272796 max 272796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272796
Ave neighs/atom = 136.398
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16015.207   -16015.207   -16096.597   -16096.597    314.98728    314.98728    36177.825    36177.825   -1066.2422   -1066.2422 
    5000   -16019.406   -16019.406   -16097.705   -16097.705    303.02415    303.02415    36171.096    36171.096   -1217.1835   -1217.1835 
Loop time of 11.9695 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.218 ns/day, 3.325 hours/ns, 83.546 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.671     | 11.671     | 11.671     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091629   | 0.091629   | 0.091629   |   0.0 |  0.77
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15469    | 0.15469    | 0.15469    |   0.0 |  1.29
Other   |            | 0.05212    |            |       |  0.44

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5433 ave 5433 max 5433 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:  273110 ave 273110 max 273110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273110
Ave neighs/atom = 136.555
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 = 312.543837085441, Press = 462.162109706248
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16019.406   -16019.406   -16097.705   -16097.705    303.02415    303.02415    36171.096    36171.096   -1217.1835   -1217.1835 
    6000   -16014.996   -16014.996    -16098.44    -16098.44    322.93702    322.93702    36119.591    36119.591    1640.5995    1640.5995 
Loop time of 10.4227 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.290 ns/day, 2.895 hours/ns, 95.944 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.251     | 10.251     | 10.251     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071313   | 0.071313   | 0.071313   |   0.0 |  0.68
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.087904   | 0.087904   | 0.087904   |   0.0 |  0.84
Other   |            | 0.01201    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5429 ave 5429 max 5429 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:  273174 ave 273174 max 273174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273174
Ave neighs/atom = 136.587
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 = 313.402426765471, Press = 48.2386189929796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16014.996   -16014.996    -16098.44    -16098.44    322.93702    322.93702    36119.591    36119.591    1640.5995    1640.5995 
    7000    -16013.81    -16013.81   -16097.948   -16097.948    325.62118    325.62118    36148.327    36148.327    678.04086    678.04086 
Loop time of 10.5564 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.185 ns/day, 2.932 hours/ns, 94.730 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.254     | 10.254     | 10.254     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06171    | 0.06171    | 0.06171    |   0.0 |  0.58
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.20844    | 0.20844    | 0.20844    |   0.0 |  1.97
Other   |            | 0.03219    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5434 ave 5434 max 5434 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:  273268 ave 273268 max 273268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273268
Ave neighs/atom = 136.634
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 = 313.723460059862, Press = 5.6355293602463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -16013.81    -16013.81   -16097.948   -16097.948    325.62118    325.62118    36148.327    36148.327    678.04086    678.04086 
    8000   -16018.295   -16018.295   -16098.038   -16098.038    308.61534    308.61534    36162.295    36162.295   -560.98933   -560.98933 
Loop time of 11.6044 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.445 ns/day, 3.223 hours/ns, 86.174 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.338     | 11.338     | 11.338     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03193    | 0.03193    | 0.03193    |   0.0 |  0.28
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.2024     | 0.2024     | 0.2024     |   0.0 |  1.74
Other   |            | 0.03224    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5439 ave 5439 max 5439 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:  273146 ave 273146 max 273146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273146
Ave neighs/atom = 136.573
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 = 313.485312619925, Press = 9.19683198679065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16018.295   -16018.295   -16098.038   -16098.038    308.61534    308.61534    36162.295    36162.295   -560.98933   -560.98933 
    9000   -16016.939   -16016.939   -16097.786   -16097.786    312.88724    312.88724    36164.272    36164.272   -358.12556   -358.12556 
Loop time of 12.0335 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.180 ns/day, 3.343 hours/ns, 83.101 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.731     | 11.731     | 11.731     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091883   | 0.091883   | 0.091883   |   0.0 |  0.76
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.1981     | 0.1981     | 0.1981     |   0.0 |  1.65
Other   |            | 0.01218    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5437 ave 5437 max 5437 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:  273240 ave 273240 max 273240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273240
Ave neighs/atom = 136.62
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 = 313.19790412283, Press = 9.44281404310592
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16016.939   -16016.939   -16097.786   -16097.786    312.88724    312.88724    36164.272    36164.272   -358.12556   -358.12556 
   10000   -16020.602   -16020.602   -16100.808   -16100.808    310.40911    310.40911    36158.562    36158.562   -597.05461   -597.05461 
Loop time of 11.1596 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.742 ns/day, 3.100 hours/ns, 89.609 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.837     | 10.837     | 10.837     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061674   | 0.061674   | 0.061674   |   0.0 |  0.55
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.22877    | 0.22877    | 0.22877    |   0.0 |  2.05
Other   |            | 0.03217    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5422 ave 5422 max 5422 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:  273168 ave 273168 max 273168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273168
Ave neighs/atom = 136.584
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 = 313.154493250515, Press = 3.92283473913456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16020.602   -16020.602   -16100.808   -16100.808    310.40911    310.40911    36158.562    36158.562   -597.05461   -597.05461 
   11000   -16016.777   -16016.777   -16096.586   -16096.586    308.86776    308.86776    36130.502    36130.502     972.4439     972.4439 
Loop time of 11.0311 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.832 ns/day, 3.064 hours/ns, 90.653 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.86      | 10.86      | 10.86      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051465   | 0.051465   | 0.051465   |   0.0 |  0.47
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10765    | 0.10765    | 0.10765    |   0.0 |  0.98
Other   |            | 0.01206    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5428 ave 5428 max 5428 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:  273144 ave 273144 max 273144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273144
Ave neighs/atom = 136.572
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.173253065686, Press = -0.538277678661649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16016.777   -16016.777   -16096.586   -16096.586    308.86776    308.86776    36130.502    36130.502     972.4439     972.4439 
   12000   -16020.012   -16020.012   -16099.293   -16099.293    306.82652    306.82652    36194.867    36194.867   -2521.3151   -2521.3151 
Loop time of 10.7144 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.064 ns/day, 2.976 hours/ns, 93.332 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.499     | 10.499     | 10.499     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051489   | 0.051489   | 0.051489   |   0.0 |  0.48
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12761    | 0.12761    | 0.12761    |   0.0 |  1.19
Other   |            | 0.03598    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5436 ave 5436 max 5436 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:  273300 ave 273300 max 273300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273300
Ave neighs/atom = 136.65
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 = 313.095008173477, Press = -10.3668996933094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16020.012   -16020.012   -16099.293   -16099.293    306.82652    306.82652    36194.867    36194.867   -2521.3151   -2521.3151 
   13000   -16016.357   -16016.357   -16095.729   -16095.729    307.17745    307.17745    36174.911    36174.911   -1100.2706   -1100.2706 
Loop time of 10.0462 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.600 ns/day, 2.791 hours/ns, 99.540 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7946     | 9.7946     | 9.7946     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051299   | 0.051299   | 0.051299   |   0.0 |  0.51
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18818    | 0.18818    | 0.18818    |   0.0 |  1.87
Other   |            | 0.01218    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5421 ave 5421 max 5421 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:  273084 ave 273084 max 273084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273084
Ave neighs/atom = 136.542
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 = 313.112349619592, Press = -0.278962405595476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16016.357   -16016.357   -16095.729   -16095.729    307.17745    307.17745    36174.911    36174.911   -1100.2706   -1100.2706 
   14000   -16018.327   -16018.327   -16101.263   -16101.263    320.96996    320.96996     36171.42     36171.42   -1074.1311   -1074.1311 
Loop time of 10.6833 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.087 ns/day, 2.968 hours/ns, 93.604 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.436     | 10.436     | 10.436     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071231   | 0.071231   | 0.071231   |   0.0 |  0.67
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16332    | 0.16332    | 0.16332    |   0.0 |  1.53
Other   |            | 0.01225    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5427 ave 5427 max 5427 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:  273266 ave 273266 max 273266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273266
Ave neighs/atom = 136.633
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 = 313.22246715337, Press = 2.68185329592745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16018.327   -16018.327   -16101.263   -16101.263    320.96996    320.96996     36171.42     36171.42   -1074.1311   -1074.1311 
   15000   -16014.833   -16014.833   -16098.612   -16098.612    324.23285    324.23285    36122.671    36122.671    1920.8069    1920.8069 
Loop time of 9.57459 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.024 ns/day, 2.660 hours/ns, 104.443 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    | 9.3753     | 9.3753     | 9.3753     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031105   | 0.031105   | 0.031105   |   0.0 |  0.32
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15621    | 0.15621    | 0.15621    |   0.0 |  1.63
Other   |            | 0.01199    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5415 ave 5415 max 5415 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:  273014 ave 273014 max 273014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273014
Ave neighs/atom = 136.507
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 = 313.13371786975, Press = 2.53286378968219
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16014.833   -16014.833   -16098.612   -16098.612    324.23285    324.23285    36122.671    36122.671    1920.8069    1920.8069 
   16000   -16020.571   -16020.571   -16101.053   -16101.053    311.47368    311.47368    36174.243    36174.243   -1255.1335   -1255.1335 
Loop time of 11.065 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.808 ns/day, 3.074 hours/ns, 90.375 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.811     | 10.811     | 10.811     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071447   | 0.071447   | 0.071447   |   0.0 |  0.65
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15081    | 0.15081    | 0.15081    |   0.0 |  1.36
Other   |            | 0.03206    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5423 ave 5423 max 5423 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:  273336 ave 273336 max 273336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273336
Ave neighs/atom = 136.668
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.990224987706, Press = -3.36248808927568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16020.571   -16020.571   -16101.053   -16101.053    311.47368    311.47368    36174.243    36174.243   -1255.1335   -1255.1335 
   17000   -16015.448   -16015.448   -16100.043   -16100.043    327.39182    327.39182    36200.163    36200.163   -1891.4637   -1891.4637 
Loop time of 10.2933 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.394 ns/day, 2.859 hours/ns, 97.151 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.003     | 10.003     | 10.003     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070987   | 0.070987   | 0.070987   |   0.0 |  0.69
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1877     | 0.1877     | 0.1877     |   0.0 |  1.82
Other   |            | 0.03191    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5439 ave 5439 max 5439 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:  272994 ave 272994 max 272994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272994
Ave neighs/atom = 136.497
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 = 312.837570484721, Press = 3.69592101444531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16015.448   -16015.448   -16100.043   -16100.043    327.39182    327.39182    36200.163    36200.163   -1891.4637   -1891.4637 
   18000   -16017.181   -16017.181   -16096.437   -16096.437    306.72957    306.72957     36187.16     36187.16   -1595.3758   -1595.3758 
Loop time of 11.0105 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.847 ns/day, 3.058 hours/ns, 90.822 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.819     | 10.819     | 10.819     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031305   | 0.031305   | 0.031305   |   0.0 |  0.28
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12845    | 0.12845    | 0.12845    |   0.0 |  1.17
Other   |            | 0.03208    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5396 ave 5396 max 5396 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:  272996 ave 272996 max 272996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272996
Ave neighs/atom = 136.498
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 = 313.008822136615, Press = 3.41417313301375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16017.181   -16017.181   -16096.437   -16096.437    306.72957    306.72957     36187.16     36187.16   -1595.3758   -1595.3758 
   19000   -16018.599   -16018.599   -16097.302   -16097.302    304.59005    304.59005    36136.423    36136.423    781.62053    781.62053 
Loop time of 10.2778 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.406 ns/day, 2.855 hours/ns, 97.297 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    | 10.037     | 10.037     | 10.037     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051189   | 0.051189   | 0.051189   |   0.0 |  0.50
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.17795    | 0.17795    | 0.17795    |   0.0 |  1.73
Other   |            | 0.01182    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5407 ave 5407 max 5407 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:  273296 ave 273296 max 273296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273296
Ave neighs/atom = 136.648
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 = 313.09232689922, Press = 2.42014101555152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16018.599   -16018.599   -16097.302   -16097.302    304.59005    304.59005    36136.423    36136.423    781.62053    781.62053 
   20000   -16011.316   -16011.316   -16095.619   -16095.619     326.2594     326.2594    36165.651    36165.651   -598.00348   -598.00348 
Loop time of 9.44889 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.144 ns/day, 2.625 hours/ns, 105.833 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.287      | 9.287      | 9.287      |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030928   | 0.030928   | 0.030928   |   0.0 |  0.33
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.11919    | 0.11919    | 0.11919    |   0.0 |  1.26
Other   |            | 0.01174    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5417 ave 5417 max 5417 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:  273322 ave 273322 max 273322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273322
Ave neighs/atom = 136.661
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 = 313.282945233795, Press = 1.00607552843558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16011.316   -16011.316   -16095.619   -16095.619     326.2594     326.2594    36165.651    36165.651   -598.00348   -598.00348 
   21000   -16017.152   -16017.152   -16096.611   -16096.611    307.51464    307.51464    36214.707    36214.707   -3305.2163   -3305.2163 
Loop time of 11.0546 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.816 ns/day, 3.071 hours/ns, 90.460 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.784     | 10.784     | 10.784     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071196   | 0.071196   | 0.071196   |   0.0 |  0.64
Output  | 0.020067   | 0.020067   | 0.020067   |   0.0 |  0.18
Modify  | 0.16718    | 0.16718    | 0.16718    |   0.0 |  1.51
Other   |            | 0.01214    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5418 ave 5418 max 5418 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:  273322 ave 273322 max 273322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273322
Ave neighs/atom = 136.661
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 = 313.39233550395, Press = 0.0600156469010022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16017.152   -16017.152   -16096.611   -16096.611    307.51464    307.51464    36214.707    36214.707   -3305.2163   -3305.2163 
   22000   -16020.711   -16020.711   -16100.621   -16100.621    309.26161    309.26161    36160.587    36160.587   -657.30332   -657.30332 
Loop time of 11.089 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.791 ns/day, 3.080 hours/ns, 90.179 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.858     | 10.858     | 10.858     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031605   | 0.031605   | 0.031605   |   0.0 |  0.29
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16761    | 0.16761    | 0.16761    |   0.0 |  1.51
Other   |            | 0.03217    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5434 ave 5434 max 5434 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:  273166 ave 273166 max 273166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273166
Ave neighs/atom = 136.583
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 = 313.294639618988, Press = 3.51404224538678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16020.711   -16020.711   -16100.621   -16100.621    309.26161    309.26161    36160.587    36160.587   -657.30332   -657.30332 
   23000   -16018.854   -16018.854   -16098.186   -16098.186    307.02561    307.02561    36143.258    36143.258    708.37026    708.37026 
Loop time of 11.0692 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.805 ns/day, 3.075 hours/ns, 90.341 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.777     | 10.777     | 10.777     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071622   | 0.071622   | 0.071622   |   0.0 |  0.65
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18794    | 0.18794    | 0.18794    |   0.0 |  1.70
Other   |            | 0.03233    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5437 ave 5437 max 5437 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:  273092 ave 273092 max 273092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273092
Ave neighs/atom = 136.546
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 = 313.167917058408, Press = 2.23076854733353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16018.854   -16018.854   -16098.186   -16098.186    307.02561    307.02561    36143.258    36143.258    708.37026    708.37026 
   24000   -16018.137   -16018.137   -16096.911   -16096.911    304.86363    304.86363    36143.009    36143.009     433.4328     433.4328 
Loop time of 11.0257 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.836 ns/day, 3.063 hours/ns, 90.697 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.694     | 10.694     | 10.694     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05123    | 0.05123    | 0.05123    |   0.0 |  0.46
Output  | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 |   0.0 |  0.00
Modify  | 0.24802    | 0.24802    | 0.24802    |   0.0 |  2.25
Other   |            | 0.03201    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5415 ave 5415 max 5415 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:  273214 ave 273214 max 273214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273214
Ave neighs/atom = 136.607
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 = 313.220761429738, Press = 1.07626429989167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16018.137   -16018.137   -16096.911   -16096.911    304.86363    304.86363    36143.009    36143.009     433.4328     433.4328 
   25000   -16017.529   -16017.529   -16096.558   -16096.558    305.84746    305.84746    36164.566    36164.566   -459.50863   -459.50863 
Loop time of 11.0045 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.851 ns/day, 3.057 hours/ns, 90.872 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.763     | 10.763     | 10.763     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051142   | 0.051142   | 0.051142   |   0.0 |  0.46
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.17821    | 0.17821    | 0.17821    |   0.0 |  1.62
Other   |            | 0.01201    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5410 ave 5410 max 5410 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:  273364 ave 273364 max 273364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273364
Ave neighs/atom = 136.682
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 = 313.18013772991, Press = 1.45598657143782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16017.529   -16017.529   -16096.558   -16096.558    305.84746    305.84746    36164.566    36164.566   -459.50863   -459.50863 
   26000    -16020.28    -16020.28    -16099.54    -16099.54    306.74655    306.74655    36140.711    36140.711    532.42933    532.42933 
Loop time of 9.9725 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.664 ns/day, 2.770 hours/ns, 100.276 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7618     | 9.7618     | 9.7618     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071349   | 0.071349   | 0.071349   |   0.0 |  0.72
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12742    | 0.12742    | 0.12742    |   0.0 |  1.28
Other   |            | 0.0119     |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5436 ave 5436 max 5436 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:  273136 ave 273136 max 273136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273136
Ave neighs/atom = 136.568
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 = 313.180658606592, Press = 0.98013945624583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -16020.28    -16020.28    -16099.54    -16099.54    306.74655    306.74655    36140.711    36140.711    532.42933    532.42933 
   27000   -16016.573   -16016.573   -16096.433   -16096.433    309.06561    309.06561    36126.025    36126.025    1292.0054    1292.0054 
Loop time of 11.0019 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.853 ns/day, 3.056 hours/ns, 90.893 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.731     | 10.731     | 10.731     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050982   | 0.050982   | 0.050982   |   0.0 |  0.46
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20786    | 0.20786    | 0.20786    |   0.0 |  1.89
Other   |            | 0.01204    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5411 ave 5411 max 5411 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:  273216 ave 273216 max 273216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273216
Ave neighs/atom = 136.608
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 = 313.135815321438, Press = -0.241110680172111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16016.573   -16016.573   -16096.433   -16096.433    309.06561    309.06561    36126.025    36126.025    1292.0054    1292.0054 
   28000   -16017.126   -16017.126   -16096.994   -16096.994    309.09403    309.09403    36184.477    36184.477   -1428.0058   -1428.0058 
Loop time of 7.97633 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.832 ns/day, 2.216 hours/ns, 125.371 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7842     | 7.7842     | 7.7842     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051548   | 0.051548   | 0.051548   |   0.0 |  0.65
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12839    | 0.12839    | 0.12839    |   0.0 |  1.61
Other   |            | 0.01214    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5428 ave 5428 max 5428 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:  273414 ave 273414 max 273414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273414
Ave neighs/atom = 136.707
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 = 313.1105197333, Press = -1.47916434482269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16017.126   -16017.126   -16096.994   -16096.994    309.09403    309.09403    36184.477    36184.477   -1428.0058   -1428.0058 
   29000   -16012.923   -16012.923   -16094.806   -16094.806    316.89385    316.89385    36204.113    36204.113   -2459.3455   -2459.3455 
Loop time of 11.0457 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.822 ns/day, 3.068 hours/ns, 90.533 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.794     | 10.794     | 10.794     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031363   | 0.031363   | 0.031363   |   0.0 |  0.28
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16766    | 0.16766    | 0.16766    |   0.0 |  1.52
Other   |            | 0.05222    |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5417 ave 5417 max 5417 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:  273140 ave 273140 max 273140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273140
Ave neighs/atom = 136.57
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 = 313.080363760479, Press = 0.790550478105572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16012.923   -16012.923   -16094.806   -16094.806    316.89385    316.89385    36204.113    36204.113   -2459.3455   -2459.3455 
   30000   -16016.962   -16016.962   -16097.078   -16097.078    310.05689    310.05689    36147.554    36147.554    407.80085    407.80085 
Loop time of 11.0342 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.830 ns/day, 3.065 hours/ns, 90.627 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.743     | 10.743     | 10.743     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071269   | 0.071269   | 0.071269   |   0.0 |  0.65
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.2074     | 0.2074     | 0.2074     |   0.0 |  1.88
Other   |            | 0.01198    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5402 ave 5402 max 5402 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:  273194 ave 273194 max 273194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273194
Ave neighs/atom = 136.597
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 = 313.219432631174, Press = 3.13196807318747
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16016.962   -16016.962   -16097.078   -16097.078    310.05689    310.05689    36147.554    36147.554    407.80085    407.80085 
   31000   -16015.161   -16015.161   -16097.554   -16097.554    318.86866    318.86866    36140.118    36140.118    874.19541    874.19541 
Loop time of 11.0839 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.795 ns/day, 3.079 hours/ns, 90.221 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.836     | 10.836     | 10.836     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051342   | 0.051342   | 0.051342   |   0.0 |  0.46
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18395    | 0.18395    | 0.18395    |   0.0 |  1.66
Other   |            | 0.01217    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5428 ave 5428 max 5428 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:  273106 ave 273106 max 273106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273106
Ave neighs/atom = 136.553
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
36154.3737036011

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0