# 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 3.164849244058132*${_u_distance}
variable latticeconst_converted equal 3.164849244058132*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16484924405813
Lattice spacing in x,y,z = 3.16485 3.16485 3.16485
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.6485 31.6485 31.6485)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000223875 secs

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_W__MO_524392058194_005
pair_coeff    * * W
mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31699.9868722234    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31699.9868722234/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31699.9868722234/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31699.9868722234/(1*1*${_u_distance})
variable      V0_metal equal 31699.9868722234/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31699.9868722234*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31699.9868722234 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 8.1287
  ghost atom cutoff = 8.1287
  binsize = 4.06435, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.1287
      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    -17444.24    -17444.24   -17519.988   -17519.988       293.15       293.15    31699.987    31699.987    2552.2627    2552.2627 
    1000   -17367.891   -17367.891   -17441.758   -17441.758    285.87183    285.87183     31831.87     31831.87   -1780.2466   -1780.2466 
Loop time of 14.4208 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.991 ns/day, 4.006 hours/ns, 69.344 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.143     | 14.143     | 14.143     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055797   | 0.055797   | 0.055797   |   0.0 |  0.39
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.20909    | 0.20909    | 0.20909    |   0.0 |  1.45
Other   |            | 0.01304    |            |       |  0.09

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   -17367.891   -17367.891   -17441.758   -17441.758    285.87183    285.87183     31831.87     31831.87   -1780.2466   -1780.2466 
    2000   -17366.264   -17366.264   -17438.577   -17438.577    279.85834    279.85834    31773.488    31773.488    3756.6873    3756.6873 
Loop time of 15.2209 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.676 ns/day, 4.228 hours/ns, 65.699 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.924     | 14.924     | 14.924     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095111   | 0.095111   | 0.095111   |   0.0 |  0.62
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.16851    | 0.16851    | 0.16851    |   0.0 |  1.11
Other   |            | 0.03294    |            |       |  0.22

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:  274656 ave 274656 max 274656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274656
Ave neighs/atom = 137.328
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   -17366.264   -17366.264   -17438.577   -17438.577    279.85834    279.85834    31773.488    31773.488    3756.6873    3756.6873 
    3000   -17370.178   -17370.178   -17448.091   -17448.091    301.52917    301.52917    31814.403    31814.403   -1086.2952   -1086.2952 
Loop time of 15.3446 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.631 ns/day, 4.262 hours/ns, 65.169 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.965     | 14.965     | 14.965     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077789   | 0.077789   | 0.077789   |   0.0 |  0.51
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.24875    | 0.24875    | 0.24875    |   0.0 |  1.62
Other   |            | 0.05319    |            |       |  0.35

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:  275472 ave 275472 max 275472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275472
Ave neighs/atom = 137.736
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   -17370.178   -17370.178   -17448.091   -17448.091    301.52917    301.52917    31814.403    31814.403   -1086.2952   -1086.2952 
    4000   -17366.066   -17366.066   -17444.318   -17444.318    302.84079    302.84079    31842.494    31842.494   -3254.2025   -3254.2025 
Loop time of 14.9585 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.776 ns/day, 4.155 hours/ns, 66.852 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.721     | 14.721     | 14.721     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035112   | 0.035112   | 0.035112   |   0.0 |  0.23
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.189      | 0.189      | 0.189      |   0.0 |  1.26
Other   |            | 0.01288    |            |       |  0.09

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:  274896 ave 274896 max 274896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274896
Ave neighs/atom = 137.448
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   -17366.066   -17366.066   -17444.318   -17444.318    302.84079    302.84079    31842.494    31842.494   -3254.2025   -3254.2025 
    5000   -17368.417   -17368.417   -17440.453   -17440.453    278.78697    278.78697    31797.815    31797.815    1367.0607    1367.0607 
Loop time of 15.4231 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.602 ns/day, 4.284 hours/ns, 64.838 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.997     | 14.997     | 14.997     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095156   | 0.095156   | 0.095156   |   0.0 |  0.62
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.27785    | 0.27785    | 0.27785    |   0.0 |  1.80
Other   |            | 0.05288    |            |       |  0.34

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:  274842 ave 274842 max 274842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274842
Ave neighs/atom = 137.421
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 = 291.245564301893, Press = 64.0781626573643
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   -17368.417   -17368.417   -17440.453   -17440.453    278.78697    278.78697    31797.815    31797.815    1367.0607    1367.0607 
    6000   -17366.166   -17366.166   -17439.664   -17439.664    284.44577    284.44577    31788.402    31788.402    2307.0893    2307.0893 
Loop time of 14.4983 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.959 ns/day, 4.027 hours/ns, 68.974 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.119     | 14.119     | 14.119     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054933   | 0.054933   | 0.054933   |   0.0 |  0.38
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.29199    | 0.29199    | 0.29199    |   0.0 |  2.01
Other   |            | 0.03267    |            |       |  0.23

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:  275044 ave 275044 max 275044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275044
Ave neighs/atom = 137.522
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 = 292.830426412271, Press = 31.0846842403047
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   -17366.166   -17366.166   -17439.664   -17439.664    284.44577    284.44577    31788.402    31788.402    2307.0893    2307.0893 
    7000   -17370.551   -17370.551   -17445.348   -17445.348    289.47361    289.47361    31825.822    31825.822   -1558.0833   -1558.0833 
Loop time of 14.3611 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.016 ns/day, 3.989 hours/ns, 69.632 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.02      | 14.02      | 14.02      |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094948   | 0.094948   | 0.094948   |   0.0 |  0.66
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23289    | 0.23289    | 0.23289    |   0.0 |  1.62
Other   |            | 0.01296    |            |       |  0.09

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:  275338 ave 275338 max 275338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275338
Ave neighs/atom = 137.669
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 = 291.780561590826, Press = -23.0306566645636
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   -17370.551   -17370.551   -17445.348   -17445.348    289.47361    289.47361    31825.822    31825.822   -1558.0833   -1558.0833 
    8000   -17365.461   -17365.461   -17443.063   -17443.063    300.33049    300.33049    31790.374    31790.374    2098.3431    2098.3431 
Loop time of 15.4581 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.589 ns/day, 4.294 hours/ns, 64.691 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.977     | 14.977     | 14.977     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075376   | 0.075376   | 0.075376   |   0.0 |  0.49
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.35304    | 0.35304    | 0.35304    |   0.0 |  2.28
Other   |            | 0.05305    |            |       |  0.34

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:  274634 ave 274634 max 274634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274634
Ave neighs/atom = 137.317
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 = 291.906092565341, Press = 0.269134197722868
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   -17365.461   -17365.461   -17443.063   -17443.063    300.33049    300.33049    31790.374    31790.374    2098.3431    2098.3431 
    9000   -17370.378   -17370.378   -17443.656   -17443.656    283.59286    283.59286    31843.035    31843.035   -3368.5949   -3368.5949 
Loop time of 14.6989 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.878 ns/day, 4.083 hours/ns, 68.032 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.376     | 14.376     | 14.376     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075165   | 0.075165   | 0.075165   |   0.0 |  0.51
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.21306    | 0.21306    | 0.21306    |   0.0 |  1.45
Other   |            | 0.0347     |            |       |  0.24

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:  275132 ave 275132 max 275132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275132
Ave neighs/atom = 137.566
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 = 292.356654546254, Press = -5.07292188805313
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   -17370.378   -17370.378   -17443.656   -17443.656    283.59286    283.59286    31843.035    31843.035   -3368.5949   -3368.5949 
   10000   -17367.815   -17367.815   -17446.053   -17446.053    302.79233    302.79233    31755.002    31755.002    5013.8913    5013.8913 
Loop time of 14.0735 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.139 ns/day, 3.909 hours/ns, 71.055 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.783     | 13.783     | 13.783     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034592   | 0.034592   | 0.034592   |   0.0 |  0.25
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.22296    | 0.22296    | 0.22296    |   0.0 |  1.58
Other   |            | 0.0328     |            |       |  0.23

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:  274698 ave 274698 max 274698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274698
Ave neighs/atom = 137.349
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 = 292.546997759093, Press = -5.73927102118392
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   -17367.815   -17367.815   -17446.053   -17446.053    302.79233    302.79233    31755.002    31755.002    5013.8913    5013.8913 
   11000   -17366.607   -17366.607   -17440.053   -17440.053    284.24561    284.24561    31838.069    31838.069   -2417.6526   -2417.6526 
Loop time of 14.7677 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.851 ns/day, 4.102 hours/ns, 67.715 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.347     | 14.347     | 14.347     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16505    | 0.16505    | 0.16505    |   0.0 |  1.12
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.22314    | 0.22314    | 0.22314    |   0.0 |  1.51
Other   |            | 0.03284    |            |       |  0.22

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:  275496 ave 275496 max 275496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275496
Ave neighs/atom = 137.748
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 = 292.424335595369, Press = 7.57564312686319
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   -17366.607   -17366.607   -17440.053   -17440.053    284.24561    284.24561    31838.069    31838.069   -2417.6526   -2417.6526 
   12000   -17365.997   -17365.997   -17444.372   -17444.372    303.31852    303.31852    31805.878    31805.878    469.06147    469.06147 
Loop time of 14.0856 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.134 ns/day, 3.913 hours/ns, 70.994 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.887     | 13.887     | 13.887     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054603   | 0.054603   | 0.054603   |   0.0 |  0.39
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.13155    | 0.13155    | 0.13155    |   0.0 |  0.93
Other   |            | 0.01283    |            |       |  0.09

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:  274848 ave 274848 max 274848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274848
Ave neighs/atom = 137.424
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 = 292.541647344587, Press = -3.57447342745705
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   -17365.997   -17365.997   -17444.372   -17444.372    303.31852    303.31852    31805.878    31805.878    469.06147    469.06147 
   13000    -17367.01    -17367.01   -17444.598   -17444.598    300.27523    300.27523    31851.033    31851.033   -4173.9798   -4173.9798 
Loop time of 14.34 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.025 ns/day, 3.983 hours/ns, 69.735 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.98      | 13.98      | 13.98      |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054564   | 0.054564   | 0.054564   |   0.0 |  0.38
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29258    | 0.29258    | 0.29258    |   0.0 |  2.04
Other   |            | 0.01269    |            |       |  0.09

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:  274998 ave 274998 max 274998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274998
Ave neighs/atom = 137.499
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 = 292.654829837501, Press = -6.871390463309
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    -17367.01    -17367.01   -17444.598   -17444.598    300.27523    300.27523    31851.033    31851.033   -4173.9798   -4173.9798 
   14000   -17369.715   -17369.715   -17445.767   -17445.767    294.32843    294.32843    31792.604    31792.604    1531.5567    1531.5567 
Loop time of 13.2354 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.528 ns/day, 3.677 hours/ns, 75.555 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.795     | 12.795     | 12.795     |   0.0 | 96.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11491    | 0.11491    | 0.11491    |   0.0 |  0.87
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.2128     | 0.2128     | 0.2128     |   0.0 |  1.61
Other   |            | 0.1129     |            |       |  0.85

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:  274530 ave 274530 max 274530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274530
Ave neighs/atom = 137.265
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.561732771393, Press = 5.09595943787141
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   -17369.715   -17369.715   -17445.767   -17445.767    294.32843    294.32843    31792.604    31792.604    1531.5567    1531.5567 
   15000   -17367.949   -17367.949   -17442.108   -17442.108     287.0055     287.0055      31829.2      31829.2   -1807.1459   -1807.1459 
Loop time of 13.4197 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.438 ns/day, 3.728 hours/ns, 74.517 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    | 13.117     | 13.117     | 13.117     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098717   | 0.098717   | 0.098717   |   0.0 |  0.74
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.19081    | 0.19081    | 0.19081    |   0.0 |  1.42
Other   |            | 0.01281    |            |       |  0.10

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:  274882 ave 274882 max 274882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274882
Ave neighs/atom = 137.441
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 = 292.677854115347, Press = -4.85106510538591
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   -17367.949   -17367.949   -17442.108   -17442.108     287.0055     287.0055      31829.2      31829.2   -1807.1459   -1807.1459 
   16000   -17367.547   -17367.547   -17441.004   -17441.004    284.28587    284.28587    31821.854    31821.854   -1038.7681   -1038.7681 
Loop time of 13.5979 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.354 ns/day, 3.777 hours/ns, 73.541 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.139     | 13.139     | 13.139     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15469    | 0.15469    | 0.15469    |   0.0 |  1.14
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.27171    | 0.27171    | 0.27171    |   0.0 |  2.00
Other   |            | 0.03276    |            |       |  0.24

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:  274714 ave 274714 max 274714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274714
Ave neighs/atom = 137.357
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 = 292.56236407063, Press = 2.42454560803608
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   -17367.547   -17367.547   -17441.004   -17441.004    284.28587    284.28587    31821.854    31821.854   -1038.7681   -1038.7681 
   17000   -17369.807   -17369.807   -17444.081   -17444.081    287.44811    287.44811    31785.405    31785.405    2056.2004    2056.2004 
Loop time of 13.105 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.593 ns/day, 3.640 hours/ns, 76.306 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.776     | 12.776     | 12.776     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07444    | 0.07444    | 0.07444    |   0.0 |  0.57
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24202    | 0.24202    | 0.24202    |   0.0 |  1.85
Other   |            | 0.01276    |            |       |  0.10

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:  274888 ave 274888 max 274888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274888
Ave neighs/atom = 137.444
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 = 292.525614181968, Press = -1.60969117223492
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   -17369.807   -17369.807   -17444.081   -17444.081    287.44811    287.44811    31785.405    31785.405    2056.2004    2056.2004 
   18000   -17366.168   -17366.168   -17439.926   -17439.926     285.4517     285.4517    31842.867    31842.867   -2999.4244   -2999.4244 
Loop time of 13.4219 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.437 ns/day, 3.728 hours/ns, 74.505 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    | 12.904     | 12.904     | 12.904     |   0.0 | 96.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16476    | 0.16476    | 0.16476    |   0.0 |  1.23
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.34059    | 0.34059    | 0.34059    |   0.0 |  2.54
Other   |            | 0.01269    |            |       |  0.09

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:  275152 ave 275152 max 275152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275152
Ave neighs/atom = 137.576
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 = 292.538034370166, Press = -1.71994673364504
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   -17366.168   -17366.168   -17439.926   -17439.926     285.4517     285.4517    31842.867    31842.867   -2999.4244   -2999.4244 
   19000   -17364.975   -17364.975   -17444.389   -17444.389    307.34089    307.34089    31741.323    31741.323    6555.8759    6555.8759 
Loop time of 12.9448 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.675 ns/day, 3.596 hours/ns, 77.251 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.606     | 12.606     | 12.606     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094737   | 0.094737   | 0.094737   |   0.0 |  0.73
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.21172    | 0.21172    | 0.21172    |   0.0 |  1.64
Other   |            | 0.03266    |            |       |  0.25

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:  274774 ave 274774 max 274774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274774
Ave neighs/atom = 137.387
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 = 292.58642208609, Press = 1.87395253553324
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   -17364.975   -17364.975   -17444.389   -17444.389    307.34089    307.34089    31741.323    31741.323    6555.8759    6555.8759 
   20000    -17367.32    -17367.32   -17442.805   -17442.805    292.13485    292.13485    31841.004    31841.004    -2892.855    -2892.855 
Loop time of 12.8959 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.700 ns/day, 3.582 hours/ns, 77.544 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.596     | 12.596     | 12.596     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075404   | 0.075404   | 0.075404   |   0.0 |  0.58
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19169    | 0.19169    | 0.19169    |   0.0 |  1.49
Other   |            | 0.03289    |            |       |  0.26

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:  275430 ave 275430 max 275430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275430
Ave neighs/atom = 137.715
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 = 292.654813569935, Press = -3.0762473260511
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    -17367.32    -17367.32   -17442.805   -17442.805    292.13485    292.13485    31841.004    31841.004    -2892.855    -2892.855 
   21000   -17369.671   -17369.671   -17444.654   -17444.654    290.19234    290.19234    31790.981    31790.981    1490.9654    1490.9654 
Loop time of 13.2546 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.518 ns/day, 3.682 hours/ns, 75.445 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.994     | 12.994     | 12.994     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074608   | 0.074608   | 0.074608   |   0.0 |  0.56
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1531     | 0.1531     | 0.1531     |   0.0 |  1.16
Other   |            | 0.03287    |            |       |  0.25

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:  274806 ave 274806 max 274806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274806
Ave neighs/atom = 137.403
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 = 292.669437189318, Press = 1.41948737283903
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   -17369.671   -17369.671   -17444.654   -17444.654    290.19234    290.19234    31790.981    31790.981    1490.9654    1490.9654 
   22000   -17366.834   -17366.834   -17443.863   -17443.863    298.10935    298.10935    31845.932    31845.932   -3530.5969   -3530.5969 
Loop time of 13.105 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.593 ns/day, 3.640 hours/ns, 76.307 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.774     | 12.774     | 12.774     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074711   | 0.074711   | 0.074711   |   0.0 |  0.57
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24329    | 0.24329    | 0.24329    |   0.0 |  1.86
Other   |            | 0.01314    |            |       |  0.10

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:  275076 ave 275076 max 275076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275076
Ave neighs/atom = 137.538
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 = 292.65818659024, Press = -0.697313227821434
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   -17366.834   -17366.834   -17443.863   -17443.863    298.10935    298.10935    31845.932    31845.932   -3530.5969   -3530.5969 
   23000   -17366.123   -17366.123   -17441.535   -17441.535    291.85274    291.85274    31759.885    31759.885    4900.0281    4900.0281 
Loop time of 12.8162 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.741 ns/day, 3.560 hours/ns, 78.026 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.527     | 12.527     | 12.527     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054791   | 0.054791   | 0.054791   |   0.0 |  0.43
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.19767    | 0.19767    | 0.19767    |   0.0 |  1.54
Other   |            | 0.0371     |            |       |  0.29

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:  274820 ave 274820 max 274820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274820
Ave neighs/atom = 137.41
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 = 292.562254238852, Press = 0.750944396709963
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   -17366.123   -17366.123   -17441.535   -17441.535    291.85274    291.85274    31759.885    31759.885    4900.0281    4900.0281 
   24000   -17368.016   -17368.016   -17442.832   -17442.832    289.54565    289.54565    31821.045    31821.045   -1195.5137   -1195.5137 
Loop time of 12.2434 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.057 ns/day, 3.401 hours/ns, 81.676 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.92      | 11.92      | 11.92      |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034737   | 0.034737   | 0.034737   |   0.0 |  0.28
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.27514    | 0.27514    | 0.27514    |   0.0 |  2.25
Other   |            | 0.01307    |            |       |  0.11

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:  275404 ave 275404 max 275404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275404
Ave neighs/atom = 137.702
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 = 292.580633281894, Press = 0.175723419917293
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   -17368.016   -17368.016   -17442.832   -17442.832    289.54565    289.54565    31821.045    31821.045   -1195.5137   -1195.5137 
   25000   -17369.186   -17369.186   -17445.962   -17445.962     297.1312     297.1312    31794.524    31794.524    1026.6814    1026.6814 
Loop time of 11.7454 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.356 ns/day, 3.263 hours/ns, 85.140 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    | 11.445     | 11.445     | 11.445     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064356   | 0.064356   | 0.064356   |   0.0 |  0.55
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.22371    | 0.22371    | 0.22371    |   0.0 |  1.90
Other   |            | 0.01259    |            |       |  0.11

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:  274944 ave 274944 max 274944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274944
Ave neighs/atom = 137.472
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 = 292.619290738796, Press = -0.228948641459469
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   -17369.186   -17369.186   -17445.962   -17445.962     297.1312     297.1312    31794.524    31794.524    1026.6814    1026.6814 
   26000   -17367.337   -17367.337   -17444.663   -17444.663     299.2574     299.2574    31852.281    31852.281   -4255.2121   -4255.2121 
Loop time of 12.5089 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.907 ns/day, 3.475 hours/ns, 79.943 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.271     | 12.271     | 12.271     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054103   | 0.054103   | 0.054103   |   0.0 |  0.43
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.17095    | 0.17095    | 0.17095    |   0.0 |  1.37
Other   |            | 0.01284    |            |       |  0.10

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:  275000 ave 275000 max 275000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275000
Ave neighs/atom = 137.5
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 = 292.607366570624, Press = -1.87463949076296
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   -17367.337   -17367.337   -17444.663   -17444.663     299.2574     299.2574    31852.281    31852.281   -4255.2121   -4255.2121 
   27000   -17371.391   -17371.391   -17442.835   -17442.835    276.49352    276.49352     31768.31     31768.31    3869.5007    3869.5007 
Loop time of 12.5034 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.910 ns/day, 3.473 hours/ns, 79.978 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.153     | 12.153     | 12.153     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054638   | 0.054638   | 0.054638   |   0.0 |  0.44
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.22287    | 0.22287    | 0.22287    |   0.0 |  1.78
Other   |            | 0.07293    |            |       |  0.58

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:  274624 ave 274624 max 274624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274624
Ave neighs/atom = 137.312
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 = 292.519403685811, Press = 1.87657240048923
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   -17371.391   -17371.391   -17442.835   -17442.835    276.49352    276.49352     31768.31     31768.31    3869.5007    3869.5007 
   28000   -17367.242   -17367.242   -17444.499   -17444.499    298.99304    298.99304    31806.991    31806.991    183.18865    183.18865 
Loop time of 12.2719 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.040 ns/day, 3.409 hours/ns, 81.487 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.826     | 11.826     | 11.826     |   0.0 | 96.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074974   | 0.074974   | 0.074974   |   0.0 |  0.61
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.32831    | 0.32831    | 0.32831    |   0.0 |  2.68
Other   |            | 0.04302    |            |       |  0.35

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:  275348 ave 275348 max 275348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275348
Ave neighs/atom = 137.674
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 = 292.519857075539, Press = -2.70414993372579
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   -17367.242   -17367.242   -17444.499   -17444.499    298.99304    298.99304    31806.991    31806.991    183.18865    183.18865 
   29000   -17366.108   -17366.108   -17444.282   -17444.282    302.54308    302.54308      31832.9      31832.9    -2291.761    -2291.761 
Loop time of 11.9804 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.212 ns/day, 3.328 hours/ns, 83.470 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.661     | 11.661     | 11.661     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054621   | 0.054621   | 0.054621   |   0.0 |  0.46
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2116     | 0.2116     | 0.2116     |   0.0 |  1.77
Other   |            | 0.05275    |            |       |  0.44

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:  274912 ave 274912 max 274912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274912
Ave neighs/atom = 137.456
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 = 292.506933576504, Press = 0.490762142382048
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   -17366.108   -17366.108   -17444.282   -17444.282    302.54308    302.54308      31832.9      31832.9    -2291.761    -2291.761 
   30000   -17368.309   -17368.309   -17442.127   -17442.127      285.681      285.681     31782.18     31782.18    2697.9678    2697.9678 
Loop time of 11.9882 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.207 ns/day, 3.330 hours/ns, 83.415 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.679     | 11.679     | 11.679     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10475    | 0.10475    | 0.10475    |   0.0 |  0.87
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19225    | 0.19225    | 0.19225    |   0.0 |  1.60
Other   |            | 0.0127     |            |       |  0.11

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:  274752 ave 274752 max 274752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274752
Ave neighs/atom = 137.376
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 = 292.645080589185, Press = 0.966653189682395
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   -17368.309   -17368.309   -17442.127   -17442.127      285.681      285.681     31782.18     31782.18    2697.9678    2697.9678 
   31000   -17363.265   -17363.265   -17441.515   -17441.515    302.83412    302.83412    31828.043    31828.043   -1494.9492   -1494.9492 
Loop time of 12.8096 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.745 ns/day, 3.558 hours/ns, 78.066 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    | 12.41      | 12.41      | 12.41      |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13516    | 0.13516    | 0.13516    |   0.0 |  1.06
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23137    | 0.23137    | 0.23137    |   0.0 |  1.81
Other   |            | 0.03314    |            |       |  0.26

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:  275262 ave 275262 max 275262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275262
Ave neighs/atom = 137.631
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 = 292.698387054144, Press = -0.35070787314377
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 
   31000   -17363.265   -17363.265   -17441.515   -17441.515    302.83412    302.83412    31828.043    31828.043   -1494.9492   -1494.9492 
   32000   -17368.051   -17368.051    -17444.52    -17444.52    295.94163    295.94163    31796.707    31796.707    878.84755    878.84755 
Loop time of 12.4421 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.944 ns/day, 3.456 hours/ns, 80.372 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.105     | 12.105     | 12.105     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085904   | 0.085904   | 0.085904   |   0.0 |  0.69
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21896    | 0.21896    | 0.21896    |   0.0 |  1.76
Other   |            | 0.03264    |            |       |  0.26

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:  274914 ave 274914 max 274914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274914
Ave neighs/atom = 137.457
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 = 292.808495784607, Press = -0.0367161126798651
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 
   32000   -17368.051   -17368.051    -17444.52    -17444.52    295.94163    295.94163    31796.707    31796.707    878.84755    878.84755 
   33000   -17363.595   -17363.595   -17441.796   -17441.796    302.64323    302.64323    31819.789    31819.789   -818.08629   -818.08629 
Loop time of 14.9772 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.769 ns/day, 4.160 hours/ns, 66.768 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.557     | 14.557     | 14.557     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094846   | 0.094846   | 0.094846   |   0.0 |  0.63
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29229    | 0.29229    | 0.29229    |   0.0 |  1.95
Other   |            | 0.03281    |            |       |  0.22

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:  275052 ave 275052 max 275052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275052
Ave neighs/atom = 137.526
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 = 292.852975445458, Press = -0.0962261914035303
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 
   33000   -17363.595   -17363.595   -17441.796   -17441.796    302.64323    302.64323    31819.789    31819.789   -818.08629   -818.08629 
   34000   -17367.939   -17367.939   -17445.018   -17445.018    298.30378    298.30378    31817.265    31817.265   -860.96936   -860.96936 
Loop time of 13.8898 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.220 ns/day, 3.858 hours/ns, 71.995 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.531     | 13.531     | 13.531     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094713   | 0.094713   | 0.094713   |   0.0 |  0.68
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.25207    | 0.25207    | 0.25207    |   0.0 |  1.81
Other   |            | 0.01241    |            |       |  0.09

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:  274980 ave 274980 max 274980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274980
Ave neighs/atom = 137.49
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 = 292.929783784635, Press = -0.187897273973264
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 
   34000   -17367.939   -17367.939   -17445.018   -17445.018    298.30378    298.30378    31817.265    31817.265   -860.96936   -860.96936 
   35000   -17363.413   -17363.413   -17442.119   -17442.119    304.60403    304.60403    31791.001    31791.001    1988.9352    1988.9352 
Loop time of 13.6224 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.343 ns/day, 3.784 hours/ns, 73.409 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.302     | 13.302     | 13.302     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076025   | 0.076025   | 0.076025   |   0.0 |  0.56
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.21135    | 0.21135    | 0.21135    |   0.0 |  1.55
Other   |            | 0.03255    |            |       |  0.24

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:  274556 ave 274556 max 274556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274556
Ave neighs/atom = 137.278
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 = 293.000766143414, Press = 0.632258192091482
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 
   35000   -17363.413   -17363.413   -17442.119   -17442.119    304.60403    304.60403    31791.001    31791.001    1988.9352    1988.9352 
   36000   -17367.715   -17367.715   -17445.638   -17445.638    301.57059    301.57059    31811.868    31811.868    -432.4041    -432.4041 
Loop time of 14.4892 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.963 ns/day, 4.025 hours/ns, 69.017 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.951     | 13.951     | 13.951     |   0.0 | 96.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17451    | 0.17451    | 0.17451    |   0.0 |  1.20
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.33106    | 0.33106    | 0.33106    |   0.0 |  2.28
Other   |            | 0.03256    |            |       |  0.22

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:  275238 ave 275238 max 275238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275238
Ave neighs/atom = 137.619
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 = 293.013418123237, Press = -1.22038246962384
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 
   36000   -17367.715   -17367.715   -17445.638   -17445.638    301.57059    301.57059    31811.868    31811.868    -432.4041    -432.4041 
   37000    -17368.06    -17368.06   -17443.154   -17443.154    290.61985    290.61985    31806.125    31806.125    212.32883    212.32883 
Loop time of 13.8477 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.239 ns/day, 3.847 hours/ns, 72.214 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.56      | 13.56      | 13.56      |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064123   | 0.064123   | 0.064123   |   0.0 |  0.46
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1911     | 0.1911     | 0.1911     |   0.0 |  1.38
Other   |            | 0.03268    |            |       |  0.24

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:  274756 ave 274756 max 274756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274756
Ave neighs/atom = 137.378
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
31808.7988428072

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0