# 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 = 0.000303984 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 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    31699.987    31699.987    2204.0077    2204.0077 
    1000    -17388.75    -17388.75   -17452.999   -17452.999    248.64961    248.64961     31772.58     31772.58    2340.6435    2340.6435 
Loop time of 14.319 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.034 ns/day, 3.978 hours/ns, 69.837 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.941     | 13.941     | 13.941     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095704   | 0.095704   | 0.095704   |   0.0 |  0.67
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24908    | 0.24908    | 0.24908    |   0.0 |  1.74
Other   |            | 0.03329    |            |       |  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:  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    -17388.75    -17388.75   -17452.999   -17452.999    248.64961    248.64961     31772.58     31772.58    2340.6435    2340.6435 
    2000    -17387.29    -17387.29    -17449.49    -17449.49     240.7185     240.7185    31819.948    31819.948   -2136.7842   -2136.7842 
Loop time of 16.0286 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.390 ns/day, 4.452 hours/ns, 62.388 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.509     | 15.509     | 15.509     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1252     | 0.1252     | 0.1252     |   0.0 |  0.78
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.34113    | 0.34113    | 0.34113    |   0.0 |  2.13
Other   |            | 0.05315    |            |       |  0.33

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:  274426 ave 274426 max 274426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274426
Ave neighs/atom = 137.213
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    -17449.49    -17449.49     240.7185     240.7185    31819.948    31819.948   -2136.7842   -2136.7842 
    3000   -17390.908   -17390.908   -17456.159   -17456.159    252.52648    252.52648    31830.857    31830.857    -3896.783    -3896.783 
Loop time of 15.0347 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.747 ns/day, 4.176 hours/ns, 66.513 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.618     | 14.618     | 14.618     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11493    | 0.11493    | 0.11493    |   0.0 |  0.76
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.22837    | 0.22837    | 0.22837    |   0.0 |  1.52
Other   |            | 0.07314    |            |       |  0.49

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   -17390.908   -17390.908   -17456.159   -17456.159    252.52648    252.52648    31830.857    31830.857    -3896.783    -3896.783 
    4000   -17387.064   -17387.064   -17455.654   -17455.654    265.45063    265.45063    31766.791    31766.791    2494.9117    2494.9117 
Loop time of 15.5125 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.570 ns/day, 4.309 hours/ns, 64.464 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.235     | 15.235     | 15.235     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075166   | 0.075166   | 0.075166   |   0.0 |  0.48
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.18939    | 0.18939    | 0.18939    |   0.0 |  1.22
Other   |            | 0.01296    |            |       |  0.08

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:  274198 ave 274198 max 274198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274198
Ave neighs/atom = 137.099
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   -17387.064   -17387.064   -17455.654   -17455.654    265.45063    265.45063    31766.791    31766.791    2494.9117    2494.9117 
    5000   -17389.263   -17389.263   -17451.487   -17451.487    240.81402    240.81402    31771.465    31771.465    2448.6756    2448.6756 
Loop time of 15.7821 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.475 ns/day, 4.384 hours/ns, 63.363 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.467     | 15.467     | 15.467     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034549   | 0.034549   | 0.034549   |   0.0 |  0.22
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18802    | 0.18802    | 0.18802    |   0.0 |  1.19
Other   |            | 0.093      |            |       |  0.59

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:  274662 ave 274662 max 274662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274662
Ave neighs/atom = 137.331
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 = 250.382230639421, Press = 147.889707239214
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   -17451.487   -17451.487    240.81402    240.81402    31771.465    31771.465    2448.6756    2448.6756 
    6000   -17387.126   -17387.126   -17449.811   -17449.811     242.5969     242.5969    31818.323    31818.323   -1901.2405   -1901.2405 
Loop time of 15.0127 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.755 ns/day, 4.170 hours/ns, 66.610 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.652     | 14.652     | 14.652     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08521    | 0.08521    | 0.08521    |   0.0 |  0.57
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24302    | 0.24302    | 0.24302    |   0.0 |  1.62
Other   |            | 0.03288    |            |       |  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:  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 = 253.151422904079, Press = -11.6288060140257
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     242.5969     242.5969    31818.323    31818.323   -1901.2405   -1901.2405 
    7000   -17389.355   -17389.355   -17453.795   -17453.795    249.38807    249.38807    31804.129    31804.129     -912.712     -912.712 
Loop time of 13.8703 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.229 ns/day, 3.853 hours/ns, 72.097 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    | 13.551     | 13.551     | 13.551     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13455    | 0.13455    | 0.13455    |   0.0 |  0.97
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.11214    | 0.11214    | 0.11214    |   0.0 |  0.81
Other   |            | 0.07303    |            |       |  0.53

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 = 252.165383417801, Press = -29.4855912289229
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   -17389.355   -17389.355   -17453.795   -17453.795    249.38807    249.38807    31804.129    31804.129     -912.712     -912.712 
    8000   -17384.531   -17384.531   -17448.605   -17448.605    247.97355    247.97355    31804.366    31804.366   -659.65317   -659.65317 
Loop time of 14.7407 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.861 ns/day, 4.095 hours/ns, 67.840 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    | 14.342     | 14.342     | 14.342     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094416   | 0.094416   | 0.094416   |   0.0 |  0.64
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.2917     | 0.2917     | 0.2917     |   0.0 |  1.98
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:  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 = 252.496907980904, Press = 3.55709192334932
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   -17384.531   -17384.531   -17448.605   -17448.605    247.97355    247.97355    31804.366    31804.366   -659.65317   -659.65317 
    9000   -17390.322   -17390.322   -17453.022   -17453.022    242.65601    242.65601    31787.098    31787.098    646.84213    646.84213 
Loop time of 14.1401 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.110 ns/day, 3.928 hours/ns, 70.721 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.64      | 13.64      | 13.64      |   0.0 | 96.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1154     | 0.1154     | 0.1154     |   0.0 |  0.82
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.31204    | 0.31204    | 0.31204    |   0.0 |  2.21
Other   |            | 0.07299    |            |       |  0.52

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:  274664 ave 274664 max 274664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274664
Ave neighs/atom = 137.332
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 = 252.862117033873, Press = -17.2373521235548
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   -17390.322   -17390.322   -17453.022   -17453.022    242.65601    242.65601    31787.098    31787.098    646.84213    646.84213 
   10000   -17389.499   -17389.499   -17453.891   -17453.891    249.20456    249.20456    31776.346    31776.346    1563.4552    1563.4552 
Loop time of 14.3713 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.012 ns/day, 3.992 hours/ns, 69.583 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.97      | 13.97      | 13.97      |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13548    | 0.13548    | 0.13548    |   0.0 |  0.94
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.25282    | 0.25282    | 0.25282    |   0.0 |  1.76
Other   |            | 0.01285    |            |       |  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:  274550 ave 274550 max 274550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274550
Ave neighs/atom = 137.275
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 = 252.939648206681, Press = 0.679006985867869
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   -17389.499   -17389.499   -17453.891   -17453.891    249.20456    249.20456    31776.346    31776.346    1563.4552    1563.4552 
   11000    -17387.45    -17387.45   -17453.497   -17453.497    255.61112    255.61112    31824.834    31824.834   -2771.9677   -2771.9677 
Loop time of 13.4434 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.427 ns/day, 3.734 hours/ns, 74.386 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    | 13.199     | 13.199     | 13.199     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061617   | 0.061617   | 0.061617   |   0.0 |  0.46
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.1522     | 0.1522     | 0.1522     |   0.0 |  1.13
Other   |            | 0.03068    |            |       |  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:  274640 ave 274640 max 274640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274640
Ave neighs/atom = 137.32
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 = 252.615523946345, Press = -6.6047419385275
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    -17387.45    -17387.45   -17453.497   -17453.497    255.61112    255.61112    31824.834    31824.834   -2771.9677   -2771.9677 
   12000    -17387.69    -17387.69   -17451.586   -17451.586    247.28292    247.28292    31816.308    31816.308   -1967.6636   -1967.6636 
Loop time of 13.5964 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.355 ns/day, 3.777 hours/ns, 73.549 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.257     | 13.257     | 13.257     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07428    | 0.07428    | 0.07428    |   0.0 |  0.55
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.23252    | 0.23252    | 0.23252    |   0.0 |  1.71
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:  274038 ave 274038 max 274038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274038
Ave neighs/atom = 137.019
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 = 252.891020112769, Press = -11.7598014406425
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    -17387.69    -17387.69   -17451.586   -17451.586    247.28292    247.28292    31816.308    31816.308   -1967.6636   -1967.6636 
   13000   -17388.466   -17388.466   -17458.305   -17458.305    270.28483    270.28483    31749.571    31749.571    3862.0507    3862.0507 
Loop time of 13.5371 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.382 ns/day, 3.760 hours/ns, 73.871 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    | 13.277     | 13.277     | 13.277     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074492   | 0.074492   | 0.074492   |   0.0 |  0.55
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.13265    | 0.13265    | 0.13265    |   0.0 |  0.98
Other   |            | 0.0528     |            |       |  0.39

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 = 252.838994560046, Press = -8.19415897997285
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   -17388.466   -17388.466   -17458.305   -17458.305    270.28483    270.28483    31749.571    31749.571    3862.0507    3862.0507 
   14000   -17385.767   -17385.767   -17449.519   -17449.519    246.72894    246.72894    31777.381    31777.381    2032.1171    2032.1171 
Loop time of 13.6477 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.331 ns/day, 3.791 hours/ns, 73.272 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.29      | 13.29      | 13.29      |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054445   | 0.054445   | 0.054445   |   0.0 |  0.40
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.25033    | 0.25033    | 0.25033    |   0.0 |  1.83
Other   |            | 0.05295    |            |       |  0.39

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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.031963771142, Press = 2.95855226859964
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   -17385.767   -17385.767   -17449.519   -17449.519    246.72894    246.72894    31777.381    31777.381    2032.1171    2032.1171 
   15000   -17390.064   -17390.064   -17455.697   -17455.697     254.0078     254.0078    31813.812    31813.812   -2108.3832   -2108.3832 
Loop time of 13.8703 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.229 ns/day, 3.853 hours/ns, 72.097 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.488     | 13.488     | 13.488     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094723   | 0.094723   | 0.094723   |   0.0 |  0.68
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.21937    | 0.21937    | 0.21937    |   0.0 |  1.58
Other   |            | 0.06859    |            |       |  0.49

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:  274884 ave 274884 max 274884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274884
Ave neighs/atom = 137.442
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 = 253.081815990925, Press = -4.07433224296291
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   -17390.064   -17390.064   -17455.697   -17455.697     254.0078     254.0078    31813.812    31813.812   -2108.3832   -2108.3832 
   16000   -17386.963   -17386.963   -17447.893   -17447.893    235.80426    235.80426    31787.906    31787.906    1058.1521    1058.1521 
Loop time of 13.2175 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.537 ns/day, 3.672 hours/ns, 75.657 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.959     | 12.959     | 12.959     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07392    | 0.07392    | 0.07392    |   0.0 |  0.56
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.13167    | 0.13167    | 0.13167    |   0.0 |  1.00
Other   |            | 0.0526     |            |       |  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:  274172 ave 274172 max 274172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274172
Ave neighs/atom = 137.086
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 = 253.258333245204, Press = -4.02532806673917
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   -17386.963   -17386.963   -17447.893   -17447.893    235.80426    235.80426    31787.906    31787.906    1058.1521    1058.1521 
   17000   -17389.302   -17389.302   -17455.595   -17455.595    256.56125    256.56125    31790.955    31790.955    127.89994    127.89994 
Loop time of 13.472 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.413 ns/day, 3.742 hours/ns, 74.228 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.212     | 13.212     | 13.212     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094482   | 0.094482   | 0.094482   |   0.0 |  0.70
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.15268    | 0.15268    | 0.15268    |   0.0 |  1.13
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:  275026 ave 275026 max 275026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275026
Ave neighs/atom = 137.513
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 = 253.178438901201, Press = -0.473271347085274
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   -17389.302   -17389.302   -17455.595   -17455.595    256.56125    256.56125    31790.955    31790.955    127.89994    127.89994 
   18000   -17386.586   -17386.586   -17455.197   -17455.197    265.53227    265.53227    31774.121    31774.121    1810.2413    1810.2413 
Loop time of 13.9207 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.207 ns/day, 3.867 hours/ns, 71.835 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.647     | 13.647     | 13.647     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088      | 0.088      | 0.088      |   0.0 |  0.63
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.17287    | 0.17287    | 0.17287    |   0.0 |  1.24
Other   |            | 0.01274    |            |       |  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:  274274 ave 274274 max 274274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274274
Ave neighs/atom = 137.137
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 = 253.179690113623, Press = -0.362097539877719
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   -17386.586   -17386.586   -17455.197   -17455.197    265.53227    265.53227    31774.121    31774.121    1810.2413    1810.2413 
   19000   -17389.643   -17389.643   -17454.642   -17454.642      251.552      251.552    31809.238    31809.238   -1767.7541   -1767.7541 
Loop time of 13.6497 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.330 ns/day, 3.792 hours/ns, 73.261 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    | 13.321     | 13.321     | 13.321     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034507   | 0.034507   | 0.034507   |   0.0 |  0.25
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26175    | 0.26175    | 0.26175    |   0.0 |  1.92
Other   |            | 0.03285    |            |       |  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:  274380 ave 274380 max 274380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274380
Ave neighs/atom = 137.19
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
31793.7341106695

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0