# 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 3.164849452674389*${_u_distance}
variable latticeconst_converted equal 3.164849452674389*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16484945267439
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 = 0.02163 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_ZhouWadleyJohnson_2001NISTretabulation_W__MO_914556822329_000
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 31699.9931408946    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31699.9931408946/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31699.9931408946/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31699.9931408946/(1*1*${_u_distance})
variable      V0_metal equal 31699.9931408946/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31699.9931408946*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31699.9931408946 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 = 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   -17454.576   -17454.576   -17519.988   -17519.988       253.15       253.15    31699.993    31699.993    2204.0256    2204.0256 
    1000   -17388.749   -17388.749   -17452.999   -17452.999    248.65116    248.65116    31772.571    31772.571    2342.3571    2342.3571 
Loop time of 14.8273 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.827 ns/day, 4.119 hours/ns, 67.443 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.442     | 14.442     | 14.442     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14439    | 0.14439    | 0.14439    |   0.0 |  0.97
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22766    | 0.22766    | 0.22766    |   0.0 |  1.54
Other   |            | 0.01298    |            |       |  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   -17388.749   -17388.749   -17452.999   -17452.999    248.65116    248.65116    31772.571    31772.571    2342.3571    2342.3571 
    2000    -17387.29    -17387.29   -17449.489   -17449.489    240.71789    240.71789    31819.957    31819.957   -2136.0388   -2136.0388 
Loop time of 14.1216 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.118 ns/day, 3.923 hours/ns, 70.814 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.798     | 13.798     | 13.798     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083853   | 0.083853   | 0.083853   |   0.0 |  0.59
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.20734    | 0.20734    | 0.20734    |   0.0 |  1.47
Other   |            | 0.03281    |            |       |  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:  274428 ave 274428 max 274428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274428
Ave neighs/atom = 137.214
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    -17387.29    -17387.29   -17449.489   -17449.489    240.71789    240.71789    31819.957    31819.957   -2136.0388   -2136.0388 
    3000   -17390.907   -17390.907   -17456.158   -17456.158    252.52701    252.52701    31830.869    31830.869   -3897.5089   -3897.5089 
Loop time of 13.5315 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.385 ns/day, 3.759 hours/ns, 73.902 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.244     | 13.244     | 13.244     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073694   | 0.073694   | 0.073694   |   0.0 |  0.54
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.16279    | 0.16279    | 0.16279    |   0.0 |  1.20
Other   |            | 0.05103    |            |       |  0.38

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:  274258 ave 274258 max 274258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274258
Ave neighs/atom = 137.129
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   -17390.907   -17390.907   -17456.158   -17456.158    252.52701    252.52701    31830.869    31830.869   -3897.5089   -3897.5089 
    4000   -17387.063   -17387.063   -17455.654   -17455.654     265.4517     265.4517    31766.783    31766.783    2495.6311    2495.6311 
Loop time of 13.8789 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.225 ns/day, 3.855 hours/ns, 72.052 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.624     | 13.624     | 13.624     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034004   | 0.034004   | 0.034004   |   0.0 |  0.25
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.20816    | 0.20816    | 0.20816    |   0.0 |  1.50
Other   |            | 0.01289    |            |       |  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:  274196 ave 274196 max 274196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274196
Ave neighs/atom = 137.098
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   -17387.063   -17387.063   -17455.654   -17455.654     265.4517     265.4517    31766.783    31766.783    2495.6311    2495.6311 
    5000   -17389.263   -17389.263   -17451.485   -17451.485    240.80617    240.80617    31771.478    31771.478    2447.1874    2447.1874 
Loop time of 14.2153 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.078 ns/day, 3.949 hours/ns, 70.347 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    | 13.919     | 13.919     | 13.919     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11384    | 0.11384    | 0.11384    |   0.0 |  0.80
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17013    | 0.17013    | 0.17013    |   0.0 |  1.20
Other   |            | 0.01271    |            |       |  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:  274660 ave 274660 max 274660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274660
Ave neighs/atom = 137.33
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 250.381770120956, Press = 147.89186043594
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   -17389.263   -17389.263   -17451.485   -17451.485    240.80617    240.80617    31771.478    31771.478    2447.1874    2447.1874 
    6000   -17387.126   -17387.126   -17449.811   -17449.811     242.5985     242.5985    31818.328    31818.328   -1900.6739   -1900.6739 
Loop time of 11.8935 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.264 ns/day, 3.304 hours/ns, 84.080 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.545     | 11.545     | 11.545     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054602   | 0.054602   | 0.054602   |   0.0 |  0.46
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20758    | 0.20758    | 0.20758    |   0.0 |  1.75
Other   |            | 0.08605    |            |       |  0.72

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:  274528 ave 274528 max 274528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274528
Ave neighs/atom = 137.264
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 = 253.151465087346, Press = -11.6146062475
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   -17387.126   -17387.126   -17449.811   -17449.811     242.5985     242.5985    31818.328    31818.328   -1900.6739   -1900.6739 
    7000   -17389.486   -17389.486   -17453.865   -17453.865     249.1506     249.1506    31804.052    31804.052   -914.20305   -914.20305 
Loop time of 13.0158 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.638 ns/day, 3.616 hours/ns, 76.830 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    | 12.677     | 12.677     | 12.677     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073991   | 0.073991   | 0.073991   |   0.0 |  0.57
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23192    | 0.23192    | 0.23192    |   0.0 |  1.78
Other   |            | 0.03276    |            |       |  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:  274350 ave 274350 max 274350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274350
Ave neighs/atom = 137.175
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 = 252.20113287619, Press = -29.5040999675814
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   -17389.486   -17389.486   -17453.865   -17453.865     249.1506     249.1506    31804.052    31804.052   -914.20305   -914.20305 
    8000   -17389.075   -17389.075   -17451.033   -17451.033    239.78262    239.78262    31800.692    31800.692   -618.51834   -618.51834 
Loop time of 13.2778 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.507 ns/day, 3.688 hours/ns, 75.314 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.96      | 12.96      | 12.96      |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053764   | 0.053764   | 0.053764   |   0.0 |  0.40
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.21093    | 0.21093    | 0.21093    |   0.0 |  1.59
Other   |            | 0.05266    |            |       |  0.40

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:  274312 ave 274312 max 274312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274312
Ave neighs/atom = 137.156
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 = 252.223377846478, Press = 4.07596428796761
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   -17389.075   -17389.075   -17451.033   -17451.033    239.78262    239.78262    31800.692    31800.692   -618.51834   -618.51834 
    9000   -17390.508   -17390.508   -17453.162   -17453.162    242.47581    242.47581    31787.239    31787.239    616.07246    616.07246 
Loop time of 13.2841 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.504 ns/day, 3.690 hours/ns, 75.278 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    | 12.926     | 12.926     | 12.926     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13414    | 0.13414    | 0.13414    |   0.0 |  1.01
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.21085    | 0.21085    | 0.21085    |   0.0 |  1.59
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:  274520 ave 274520 max 274520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274520
Ave neighs/atom = 137.26
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.577707044887, Press = -17.1220151348708
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   -17390.508   -17390.508   -17453.162   -17453.162    242.47581    242.47581    31787.239    31787.239    616.07246    616.07246 
   10000    -17388.47    -17388.47   -17453.443   -17453.443    251.45052    251.45052    31777.262    31777.262     1541.554     1541.554 
Loop time of 13.895 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.218 ns/day, 3.860 hours/ns, 71.968 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.641     | 13.641     | 13.641     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089591   | 0.089591   | 0.089591   |   0.0 |  0.64
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.13181    | 0.13181    | 0.13181    |   0.0 |  0.95
Other   |            | 0.0327     |            |       |  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:  274542 ave 274542 max 274542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274542
Ave neighs/atom = 137.271
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 = 252.72824729656, Press = 0.705793004565187
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    -17388.47    -17388.47   -17453.443   -17453.443    251.45052    251.45052    31777.262    31777.262     1541.554     1541.554 
   11000   -17389.117   -17389.117   -17454.426   -17454.426    252.75046    252.75046    31822.258    31822.258   -2647.2516   -2647.2516 
Loop time of 13.2415 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.525 ns/day, 3.678 hours/ns, 75.520 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    | 12.834     | 12.834     | 12.834     |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073878   | 0.073878   | 0.073878   |   0.0 |  0.56
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.30125    | 0.30125    | 0.30125    |   0.0 |  2.28
Other   |            | 0.03273    |            |       |  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:  274660 ave 274660 max 274660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274660
Ave neighs/atom = 137.33
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.633398302285, Press = -6.70195014026254
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   -17389.117   -17389.117   -17454.426   -17454.426    252.75046    252.75046    31822.258    31822.258   -2647.2516   -2647.2516 
   12000   -17383.828   -17383.828   -17449.656   -17449.656    254.76135    254.76135    31818.546    31818.546   -1909.4245   -1909.4245 
Loop time of 13.0711 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.610 ns/day, 3.631 hours/ns, 76.505 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    | 12.639     | 12.639     | 12.639     |   0.0 | 96.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15062    | 0.15062    | 0.15062    |   0.0 |  1.15
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.22829    | 0.22829    | 0.22829    |   0.0 |  1.75
Other   |            | 0.05266    |            |       |  0.40

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:  274002 ave 274002 max 274002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274002
Ave neighs/atom = 137.001
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 = 253.189837362974, Press = -11.5877939358428
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   -17383.828   -17383.828   -17449.656   -17449.656    254.76135    254.76135    31818.546    31818.546   -1909.4245   -1909.4245 
   13000   -17387.515   -17387.515   -17457.934   -17457.934    272.53089    272.53089    31749.877    31749.877    3895.4453    3895.4453 
Loop time of 13.0442 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.624 ns/day, 3.623 hours/ns, 76.662 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.706     | 12.706     | 12.706     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07389    | 0.07389    | 0.07389    |   0.0 |  0.57
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.25136    | 0.25136    | 0.25136    |   0.0 |  1.93
Other   |            | 0.01266    |            |       |  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:  274636 ave 274636 max 274636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274636
Ave neighs/atom = 137.318
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 = 253.286174401359, Press = -8.25308716445107
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   -17387.515   -17387.515   -17457.934   -17457.934    272.53089    272.53089    31749.877    31749.877    3895.4453    3895.4453 
   14000   -17390.153   -17390.153   -17452.094   -17452.094    239.71754    239.71754    31774.254    31774.254    2007.2718    2007.2718 
Loop time of 13.0589 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.616 ns/day, 3.627 hours/ns, 76.576 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    | 12.659     | 12.659     | 12.659     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034172   | 0.034172   | 0.034172   |   0.0 |  0.26
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.33278    | 0.33278    | 0.33278    |   0.0 |  2.55
Other   |            | 0.03292    |            |       |  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:  274422 ave 274422 max 274422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274422
Ave neighs/atom = 137.211
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 = 253.200139813179, Press = 3.03607531562753
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   -17390.153   -17390.153   -17452.094   -17452.094    239.71754    239.71754    31774.254    31774.254    2007.2718    2007.2718 
   15000   -17388.367   -17388.367   -17454.705   -17454.705    256.73463    256.73463    31815.275    31815.275   -2124.4704   -2124.4704 
Loop time of 12.834 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.732 ns/day, 3.565 hours/ns, 77.918 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.463     | 12.463     | 12.463     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05969    | 0.05969    | 0.05969    |   0.0 |  0.47
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.27877    | 0.27877    | 0.27877    |   0.0 |  2.17
Other   |            | 0.03264    |            |       |  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:  274746 ave 274746 max 274746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274746
Ave neighs/atom = 137.373
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 = 253.228139247916, Press = -4.21424627161443
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   -17388.367   -17388.367   -17454.705   -17454.705    256.73463    256.73463    31815.275    31815.275   -2124.4704   -2124.4704 
   16000    -17387.39    -17387.39   -17448.099   -17448.099    234.95151    234.95151    31787.049    31787.049    1118.0488    1118.0488 
Loop time of 11.8771 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.275 ns/day, 3.299 hours/ns, 84.196 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.608     | 11.608     | 11.608     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03388    | 0.03388    | 0.03388    |   0.0 |  0.29
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19239    | 0.19239    | 0.19239    |   0.0 |  1.62
Other   |            | 0.04277    |            |       |  0.36

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:  274234 ave 274234 max 274234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274234
Ave neighs/atom = 137.117
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 = 253.085761615926, Press = -3.9455709286231
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    -17387.39    -17387.39   -17448.099   -17448.099    234.95151    234.95151    31787.049    31787.049    1118.0488    1118.0488 
   17000   -17389.848   -17389.848   -17455.935   -17455.935     255.7662     255.7662    31791.356    31791.356    54.155989    54.155989 
Loop time of 12.4403 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.945 ns/day, 3.456 hours/ns, 80.384 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.002     | 12.002     | 12.002     |   0.0 | 96.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093825   | 0.093825   | 0.093825   |   0.0 |  0.75
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.2714     | 0.2714     | 0.2714     |   0.0 |  2.18
Other   |            | 0.07274    |            |       |  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:  275034 ave 275034 max 275034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275034
Ave neighs/atom = 137.517
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.096305944821, Press = -0.443677803886133
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   -17389.848   -17389.848   -17455.935   -17455.935     255.7662     255.7662    31791.356    31791.356    54.155989    54.155989 
   18000   -17385.398   -17385.398   -17454.546   -17454.546    267.60932    267.60932    31775.714    31775.714    1743.3029    1743.3029 
Loop time of 12.1246 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.126 ns/day, 3.368 hours/ns, 82.477 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.856     | 11.856     | 11.856     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064451   | 0.064451   | 0.064451   |   0.0 |  0.53
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.19103    | 0.19103    | 0.19103    |   0.0 |  1.58
Other   |            | 0.01272    |            |       |  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:  274230 ave 274230 max 274230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274230
Ave neighs/atom = 137.115
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 = 253.187850795589, Press = -0.44471372517333
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   -17385.398   -17385.398   -17454.546   -17454.546    267.60932    267.60932    31775.714    31775.714    1743.3029    1743.3029 
   19000   -17389.192   -17389.192   -17454.405   -17454.405    252.38148    252.38148    31807.711    31807.711   -1589.3016   -1589.3016 
Loop time of 11.8578 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.286 ns/day, 3.294 hours/ns, 84.333 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.579     | 11.579     | 11.579     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073966   | 0.073966   | 0.073966   |   0.0 |  0.62
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.19258    | 0.19258    | 0.19258    |   0.0 |  1.62
Other   |            | 0.0126     |            |       |  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:  274396 ave 274396 max 274396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274396
Ave neighs/atom = 137.198
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"
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
31793.8087532406

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0