# 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 3.615000009536743*${_u_distance}
variable latticeconst_converted equal 3.615000009536743*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500000953674
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000451088 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Cu__MO_145873824897_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6337488848    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6337488848/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6337488848/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6337488848/(1*1*${_u_distance})
variable      V0_metal equal 47241.6337488848/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6337488848*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6337488848 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.95
  ghost atom cutoff = 6.95
  binsize = 3.475, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.95
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14029.144   -14029.144       -14160       -14160       253.15       253.15    47241.634    47241.634    2958.5738    2958.5738 
    1000   -13887.335   -13887.335   -14024.215   -14024.215    264.80325    264.80325    47790.047    47790.047    1243.0125    1243.0125 
Loop time of 12.1798 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.094 ns/day, 3.383 hours/ns, 82.103 timesteps/s
68.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.844     | 11.844     | 11.844     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068822   | 0.068822   | 0.068822   |   0.0 |  0.57
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.24753    | 0.24753    | 0.24753    |   0.0 |  2.03
Other   |            | 0.01955    |            |       |  0.16

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13887.335   -13887.335   -14024.215   -14024.215    264.80325    264.80325    47790.047    47790.047    1243.0125    1243.0125 
    2000    -13899.04    -13899.04   -14028.248   -14028.248    249.96051    249.96051    47817.997    47817.997   -131.97574   -131.97574 
Loop time of 14.5365 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.944 ns/day, 4.038 hours/ns, 68.792 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.141     | 14.141     | 14.141     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059173   | 0.059173   | 0.059173   |   0.0 |  0.41
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.31701    | 0.31701    | 0.31701    |   0.0 |  2.18
Other   |            | 0.01974    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524268 ave 524268 max 524268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524268
Ave neighs/atom = 131.067
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13899.04    -13899.04   -14028.248   -14028.248    249.96051    249.96051    47817.997    47817.997   -131.97574   -131.97574 
    3000   -13891.069   -13891.069   -14026.712   -14026.712     262.4113     262.4113    47882.184    47882.184   -1707.2104   -1707.2104 
Loop time of 14.6331 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.904 ns/day, 4.065 hours/ns, 68.338 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.257     | 14.257     | 14.257     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059      | 0.059      | 0.059      |   0.0 |  0.40
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.29694    | 0.29694    | 0.29694    |   0.0 |  2.03
Other   |            | 0.01971    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524578 ave 524578 max 524578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524578
Ave neighs/atom = 131.144
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13891.069   -13891.069   -14026.712   -14026.712     262.4113     262.4113    47882.184    47882.184   -1707.2104   -1707.2104 
    4000   -13898.055   -13898.055   -14027.454   -14027.454    250.33102    250.33102    47853.727    47853.727   -1095.9382   -1095.9382 
Loop time of 13.3649 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.465 ns/day, 3.712 hours/ns, 74.823 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    | 12.91      | 12.91      | 12.91      |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07876    | 0.07876    | 0.07876    |   0.0 |  0.59
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.33641    | 0.33641    | 0.33641    |   0.0 |  2.52
Other   |            | 0.03937    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523130 ave 523130 max 523130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523130
Ave neighs/atom = 130.782
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13898.055   -13898.055   -14027.454   -14027.454    250.33102    250.33102    47853.727    47853.727   -1095.9382   -1095.9382 
    5000   -13892.748   -13892.748   -14024.458   -14024.458    254.80287    254.80287    47831.153    47831.153   -150.88017   -150.88017 
Loop time of 13.0352 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.628 ns/day, 3.621 hours/ns, 76.716 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.696     | 12.696     | 12.696     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10118    | 0.10118    | 0.10118    |   0.0 |  0.78
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2185     | 0.2185     | 0.2185     |   0.0 |  1.68
Other   |            | 0.01968    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524504 ave 524504 max 524504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524504
Ave neighs/atom = 131.126
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 = 257.624288873306, Press = 371.078308547383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13892.748   -13892.748   -14024.458   -14024.458    254.80287    254.80287    47831.153    47831.153   -150.88017   -150.88017 
    6000   -13897.579   -13897.579   -14026.313   -14026.313    249.04497    249.04497    47798.358    47798.358    547.11577    547.11577 
Loop time of 18.8995 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.572 ns/day, 5.250 hours/ns, 52.912 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.487     | 18.487     | 18.487     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10974    | 0.10974    | 0.10974    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2826     | 0.2826     | 0.2826     |   0.0 |  1.50
Other   |            | 0.0199     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523298 ave 523298 max 523298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523298
Ave neighs/atom = 130.825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.99693842314, Press = 42.1876613878605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13897.579   -13897.579   -14026.313   -14026.313    249.04497    249.04497    47798.358    47798.358    547.11577    547.11577 
    7000   -13895.741   -13895.741    -14025.65    -14025.65    251.31653    251.31653    47758.552    47758.552    1757.4274    1757.4274 
Loop time of 21.6191 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.996 ns/day, 6.005 hours/ns, 46.255 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.091     | 21.091     | 21.091     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059952   | 0.059952   | 0.059952   |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42802    | 0.42802    | 0.42802    |   0.0 |  1.98
Other   |            | 0.04005    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524156 ave 524156 max 524156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524156
Ave neighs/atom = 131.039
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.286195473765, Press = 16.2890040266247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13895.741   -13895.741    -14025.65    -14025.65    251.31653    251.31653    47758.552    47758.552    1757.4274    1757.4274 
    8000   -13892.518   -13892.518    -14025.24    -14025.24    256.75957    256.75957    47774.943    47774.943    1422.3851    1422.3851 
Loop time of 20.8824 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.137 ns/day, 5.801 hours/ns, 47.887 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    | 20.49      | 20.49      | 20.49      |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099765   | 0.099765   | 0.099765   |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27227    | 0.27227    | 0.27227    |   0.0 |  1.30
Other   |            | 0.02005    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524650 ave 524650 max 524650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524650
Ave neighs/atom = 131.162
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.103104380177, Press = 2.89889079874623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13892.518   -13892.518    -14025.24    -14025.24    256.75957    256.75957    47774.943    47774.943    1422.3851    1422.3851 
    9000   -13892.911   -13892.911   -14026.554   -14026.554    258.54254    258.54254     47829.09     47829.09   -212.50624   -212.50624 
Loop time of 20.6233 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.189 ns/day, 5.729 hours/ns, 48.489 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.047     | 20.047     | 20.047     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14014    | 0.14014    | 0.14014    |   0.0 |  0.68
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.4166     | 0.4166     | 0.4166     |   0.0 |  2.02
Other   |            | 0.02003    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524558 ave 524558 max 524558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524558
Ave neighs/atom = 131.139
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.169748408497, Press = -1.78971268196416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13892.911   -13892.911   -14026.554   -14026.554    258.54254    258.54254     47829.09     47829.09   -212.50624   -212.50624 
   10000   -13896.919   -13896.919    -14027.61    -14027.61     252.8297     252.8297    47841.241    47841.241   -750.71001   -750.71001 
Loop time of 20.4181 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.232 ns/day, 5.672 hours/ns, 48.976 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.927     | 19.927     | 19.927     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060228   | 0.060228   | 0.060228   |   0.0 |  0.29
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.35952    | 0.35952    | 0.35952    |   0.0 |  1.76
Other   |            | 0.0711     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  524692 ave 524692 max 524692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524692
Ave neighs/atom = 131.173
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.11320862201, Press = -0.2765811515864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13896.919   -13896.919    -14027.61    -14027.61     252.8297     252.8297    47841.241    47841.241   -750.71001   -750.71001 
   11000   -13896.549   -13896.549   -14027.798   -14027.798    253.91086    253.91086    47856.418    47856.418    -1173.958    -1173.958 
Loop time of 20.7903 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.156 ns/day, 5.775 hours/ns, 48.099 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.17      | 20.17      | 20.17      |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10034    | 0.10034    | 0.10034    |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42815    | 0.42815    | 0.42815    |   0.0 |  2.06
Other   |            | 0.09193    |            |       |  0.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524140 ave 524140 max 524140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524140
Ave neighs/atom = 131.035
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.941615927021, Press = 1.69198346686116
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13896.549   -13896.549   -14027.798   -14027.798    253.91086    253.91086    47856.418    47856.418    -1173.958    -1173.958 
   12000   -13893.876   -13893.876   -14024.789   -14024.789    253.25897    253.25897    47865.104    47865.104   -1118.6283   -1118.6283 
Loop time of 20.4014 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.235 ns/day, 5.667 hours/ns, 49.016 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    | 19.924     | 19.924     | 19.924     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099793   | 0.099793   | 0.099793   |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35747    | 0.35747    | 0.35747    |   0.0 |  1.75
Other   |            | 0.01989    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523996 ave 523996 max 523996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523996
Ave neighs/atom = 130.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.861693067463, Press = 6.75039989369195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13893.876   -13893.876   -14024.789   -14024.789    253.25897    253.25897    47865.104    47865.104   -1118.6283   -1118.6283 
   13000   -13898.659   -13898.659   -14028.369   -14028.369    250.93272    250.93272    47829.228    47829.228   -493.09387   -493.09387 
Loop time of 20.3987 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.236 ns/day, 5.666 hours/ns, 49.023 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.886     | 19.886     | 19.886     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069757   | 0.069757   | 0.069757   |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39253    | 0.39253    | 0.39253    |   0.0 |  1.92
Other   |            | 0.04993    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523834 ave 523834 max 523834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523834
Ave neighs/atom = 130.958
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.800610019207, Press = 10.9199114258416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13898.659   -13898.659   -14028.369   -14028.369    250.93272    250.93272    47829.228    47829.228   -493.09387   -493.09387 
   14000   -13892.851   -13892.851   -14024.776   -14024.776    255.21731    255.21731    47795.874    47795.874    864.91236    864.91236 
Loop time of 21.1168 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.092 ns/day, 5.866 hours/ns, 47.356 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    | 20.409     | 20.409     | 20.409     |   0.0 | 96.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12031    | 0.12031    | 0.12031    |   0.0 |  0.57
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48655    | 0.48655    | 0.48655    |   0.0 |  2.30
Other   |            | 0.1005     |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524494 ave 524494 max 524494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524494
Ave neighs/atom = 131.124
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.736468595884, Press = 6.17306111815555
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13892.851   -13892.851   -14024.776   -14024.776    255.21731    255.21731    47795.874    47795.874    864.91236    864.91236 
   15000   -13897.215   -13897.215   -14027.348   -14027.348    251.75015    251.75015    47787.516    47787.516    734.76425    734.76425 
Loop time of 19.2869 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.480 ns/day, 5.357 hours/ns, 51.849 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.801     | 18.801     | 18.801     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079901   | 0.079901   | 0.079901   |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38649    | 0.38649    | 0.38649    |   0.0 |  2.00
Other   |            | 0.02       |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524766 ave 524766 max 524766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524766
Ave neighs/atom = 131.191
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.839368657175, Press = 3.85209793119328
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13897.215   -13897.215   -14027.348   -14027.348    251.75015    251.75015    47787.516    47787.516    734.76425    734.76425 
   16000   -13892.303   -13892.303   -14026.446   -14026.446    259.51021    259.51021    47793.487    47793.487    810.60108    810.60108 
Loop time of 18.4156 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.692 ns/day, 5.115 hours/ns, 54.302 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.971     | 17.971     | 17.971     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079597   | 0.079597   | 0.079597   |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30538    | 0.30538    | 0.30538    |   0.0 |  1.66
Other   |            | 0.05985    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524420 ave 524420 max 524420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524420
Ave neighs/atom = 131.105
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.93593886752, Press = 1.56471420488078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13892.303   -13892.303   -14026.446   -14026.446    259.51021    259.51021    47793.487    47793.487    810.60108    810.60108 
   17000   -13888.563   -13888.563   -14021.869   -14021.869    257.88924    257.88924    47827.832    47827.832    259.55282    259.55282 
Loop time of 20.1796 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.282 ns/day, 5.605 hours/ns, 49.555 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.743     | 19.743     | 19.743     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039967   | 0.039967   | 0.039967   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31683    | 0.31683    | 0.31683    |   0.0 |  1.57
Other   |            | 0.08004    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524794 ave 524794 max 524794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524794
Ave neighs/atom = 131.198
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.007336195005, Press = 0.317325305671245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13888.563   -13888.563   -14021.869   -14021.869    257.88924    257.88924    47827.832    47827.832    259.55282    259.55282 
   18000   -13896.119   -13896.119   -14024.987   -14024.987    249.30391    249.30391    47822.729    47822.729    2.2604018    2.2604018 
Loop time of 17.4626 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.948 ns/day, 4.851 hours/ns, 57.265 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.027     | 17.027     | 17.027     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089585   | 0.089585   | 0.089585   |   0.0 |  0.51
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30552    | 0.30552    | 0.30552    |   0.0 |  1.75
Other   |            | 0.03996    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523876 ave 523876 max 523876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523876
Ave neighs/atom = 130.969
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.072359355757, Press = -1.08386497599862
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13896.119   -13896.119   -14024.987   -14024.987    249.30391    249.30391    47822.729    47822.729    2.2604018    2.2604018 
   19000   -13893.282   -13893.282   -14024.828   -14024.828    254.48588    254.48588     47886.23     47886.23   -1762.8824   -1762.8824 
Loop time of 18.8772 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.577 ns/day, 5.244 hours/ns, 52.974 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.359     | 18.359     | 18.359     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060343   | 0.060343   | 0.060343   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43681    | 0.43681    | 0.43681    |   0.0 |  2.31
Other   |            | 0.02071    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524322 ave 524322 max 524322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524322
Ave neighs/atom = 131.081
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.163015061099, Press = -0.587972041833349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13893.282   -13893.282   -14024.828   -14024.828    254.48588    254.48588     47886.23     47886.23   -1762.8824   -1762.8824 
   20000    -13896.08    -13896.08   -14026.159   -14026.159    251.64499    251.64499    47866.749    47866.749   -1313.8186   -1313.8186 
Loop time of 18.3413 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.711 ns/day, 5.095 hours/ns, 54.522 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    | 17.894     | 17.894     | 17.894     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059951   | 0.059951   | 0.059951   |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36695    | 0.36695    | 0.36695    |   0.0 |  2.00
Other   |            | 0.01997    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523478 ave 523478 max 523478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523478
Ave neighs/atom = 130.869
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.186052045523, Press = 1.69534995345691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -13896.08    -13896.08   -14026.159   -14026.159    251.64499    251.64499    47866.749    47866.749   -1313.8186   -1313.8186 
   21000   -13896.008   -13896.008   -14027.373   -14027.373    254.13339    254.13339    47837.389    47837.389   -620.05054   -620.05054 
Loop time of 17.98 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.805 ns/day, 4.994 hours/ns, 55.617 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    | 17.574     | 17.574     | 17.574     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079991   | 0.079991   | 0.079991   |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30571    | 0.30571    | 0.30571    |   0.0 |  1.70
Other   |            | 0.01982    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523982 ave 523982 max 523982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523982
Ave neighs/atom = 130.995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.054718197879, Press = 2.51164392336725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13896.008   -13896.008   -14027.373   -14027.373    254.13339    254.13339    47837.389    47837.389   -620.05054   -620.05054 
   22000   -13895.647   -13895.647   -14027.671   -14027.671    255.40852    255.40852    47825.748    47825.748   -277.81074   -277.81074 
Loop time of 18.1365 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.764 ns/day, 5.038 hours/ns, 55.137 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    | 17.69      | 17.69      | 17.69      |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10007    | 0.10007    | 0.10007    |   0.0 |  0.55
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30619    | 0.30619    | 0.30619    |   0.0 |  1.69
Other   |            | 0.04004    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524258 ave 524258 max 524258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524258
Ave neighs/atom = 131.065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.048488901492, Press = 1.68574464371342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13895.647   -13895.647   -14027.671   -14027.671    255.40852    255.40852    47825.748    47825.748   -277.81074   -277.81074 
   23000   -13895.312   -13895.312   -14027.927   -14027.927    256.55129    256.55129    47842.244    47842.244   -795.99585   -795.99585 
Loop time of 18.1915 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.749 ns/day, 5.053 hours/ns, 54.971 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    | 17.605     | 17.605     | 17.605     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18013    | 0.18013    | 0.18013    |   0.0 |  0.99
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36614    | 0.36614    | 0.36614    |   0.0 |  2.01
Other   |            | 0.04005    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524454 ave 524454 max 524454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524454
Ave neighs/atom = 131.113
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.031791736292, Press = 1.37917597920244
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13895.312   -13895.312   -14027.927   -14027.927    256.55129    256.55129    47842.244    47842.244   -795.99585   -795.99585 
   24000   -13893.318   -13893.318   -14023.939   -14023.939    252.69596    252.69596    47827.502    47827.502    34.641275    34.641275 
Loop time of 18.1029 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.773 ns/day, 5.029 hours/ns, 55.240 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    | 17.677     | 17.677     | 17.677     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079628   | 0.079628   | 0.079628   |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30576    | 0.30576    | 0.30576    |   0.0 |  1.69
Other   |            | 0.04       |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524262 ave 524262 max 524262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524262
Ave neighs/atom = 131.065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.076458992355, Press = 2.59388520819457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13893.318   -13893.318   -14023.939   -14023.939    252.69596    252.69596    47827.502    47827.502    34.641275    34.641275 
   25000   -13894.084   -13894.084   -14022.743   -14022.743    248.89995    248.89995    47779.866    47779.866    1385.0583    1385.0583 
Loop time of 18.017 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.795 ns/day, 5.005 hours/ns, 55.503 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    | 17.511     | 17.511     | 17.511     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09972    | 0.09972    | 0.09972    |   0.0 |  0.55
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38638    | 0.38638    | 0.38638    |   0.0 |  2.14
Other   |            | 0.01975    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524164 ave 524164 max 524164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524164
Ave neighs/atom = 131.041
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.089320852997, Press = 3.47834378244518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13894.084   -13894.084   -14022.743   -14022.743    248.89995    248.89995    47779.866    47779.866    1385.0583    1385.0583 
   26000   -13891.592   -13891.592   -14025.566   -14025.566    259.18149    259.18149    47771.397    47771.397    1513.5556    1513.5556 
Loop time of 17.0102 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.079 ns/day, 4.725 hours/ns, 58.788 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.613     | 16.613     | 16.613     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079826   | 0.079826   | 0.079826   |   0.0 |  0.47
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.29721    | 0.29721    | 0.29721    |   0.0 |  1.75
Other   |            | 0.01992    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524256 ave 524256 max 524256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524256
Ave neighs/atom = 131.064
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.159731348767, Press = 1.61304899878907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13891.592   -13891.592   -14025.566   -14025.566    259.18149    259.18149    47771.397    47771.397    1513.5556    1513.5556 
   27000    -13897.98    -13897.98   -14025.753   -14025.753    247.18672    247.18672    47778.842    47778.842    1174.5239    1174.5239 
Loop time of 18.9859 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.551 ns/day, 5.274 hours/ns, 52.671 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.516     | 18.516     | 18.516     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060391   | 0.060391   | 0.060391   |   0.0 |  0.32
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.36943    | 0.36943    | 0.36943    |   0.0 |  1.95
Other   |            | 0.03999    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524648 ave 524648 max 524648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524648
Ave neighs/atom = 131.162
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47821.1175665763

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0