# 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 5.7913857132196505*${_u_distance}
variable latticeconst_converted equal 5.7913857132196505*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.79138571321965
Lattice spacing in x,y,z = 5.79139 5.79139 5.79139
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (57.9139 57.9139 57.9139)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.0203478 secs

variable mass_converted equal 85.4678*${_u_mass}
variable mass_converted equal 85.4678*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Rb
mass          1 ${mass_converted}
mass          1 85.4678

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 194243.936722195    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 194243.936722195/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 194243.936722195/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 194243.936722195/(1*1*${_u_distance})
variable      V0_metal equal 194243.936722195/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 194243.936722195*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 194243.936722195 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 21.5283
  ghost atom cutoff = 21.5283
  binsize = 10.7642, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 21.5283
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.658 | 6.658 | 6.658 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -1477.306    -1477.306    -1563.389    -1563.389       333.15       333.15    194243.94    194243.94    473.35664    473.35664 
    1000    -1363.257    -1363.257   -1451.9509   -1451.9509    343.25435    343.25435    212502.89    212502.89   -111.30145   -111.30145 
Loop time of 43.6428 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.980 ns/day, 12.123 hours/ns, 22.913 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    | 42.969     | 42.969     | 42.969     |   0.0 | 98.46
Neigh   | 0.32694    | 0.32694    | 0.32694    |   0.0 |  0.75
Comm    | 0.1278     | 0.1278     | 0.1278     |   0.0 |  0.29
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.18556    | 0.18556    | 0.18556    |   0.0 |  0.43
Other   |            | 0.03347    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8508 ave 8508 max 8508 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:  776540 ave 776540 max 776540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 776540
Ave neighs/atom = 388.27
Neighbor list builds = 8
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -1363.257    -1363.257   -1451.9509   -1451.9509    343.25435    343.25435    212502.89    212502.89   -111.30145   -111.30145 
    2000   -1368.6512   -1368.6512   -1457.7151   -1457.7151    344.68667    344.68667    209944.35    209944.35    34.770894    34.770894 
Loop time of 42.7875 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.019 ns/day, 11.885 hours/ns, 23.371 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.023     | 42.023     | 42.023     |   0.0 | 98.21
Neigh   | 0.30529    | 0.30529    | 0.30529    |   0.0 |  0.71
Comm    | 0.090009   | 0.090009   | 0.090009   |   0.0 |  0.21
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.33555    | 0.33555    | 0.33555    |   0.0 |  0.78
Other   |            | 0.03349    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8453 ave 8453 max 8453 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:  787124 ave 787124 max 787124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787124
Ave neighs/atom = 393.562
Neighbor list builds = 7
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1368.6512   -1368.6512   -1457.7151   -1457.7151    344.68667    344.68667    209944.35    209944.35    34.770894    34.770894 
    3000   -1378.4923   -1378.4923   -1462.8475   -1462.8475    326.46348    326.46348    209576.53    209576.53    2.0890539    2.0890539 
Loop time of 42.9994 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.009 ns/day, 11.944 hours/ns, 23.256 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.48      | 42.48      | 42.48      |   0.0 | 98.79
Neigh   | 0.29107    | 0.29107    | 0.29107    |   0.0 |  0.68
Comm    | 0.1295     | 0.1295     | 0.1295     |   0.0 |  0.30
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.085091   | 0.085091   | 0.085091   |   0.0 |  0.20
Other   |            | 0.01346    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8504 ave 8504 max 8504 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:  784658 ave 784658 max 784658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784658
Ave neighs/atom = 392.329
Neighbor list builds = 7
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1378.4923   -1378.4923   -1462.8475   -1462.8475    326.46348    326.46348    209576.53    209576.53    2.0890539    2.0890539 
    4000   -1381.0299   -1381.0299   -1464.2281   -1464.2281    321.98563    321.98563    210290.73    210290.73   -63.677766   -63.677766 
Loop time of 43.2954 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.996 ns/day, 12.026 hours/ns, 23.097 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    | 42.721     | 42.721     | 42.721     |   0.0 | 98.67
Neigh   | 0.30519    | 0.30519    | 0.30519    |   0.0 |  0.70
Comm    | 0.089925   | 0.089925   | 0.089925   |   0.0 |  0.21
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.16545    | 0.16545    | 0.16545    |   0.0 |  0.38
Other   |            | 0.01403    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8519 ave 8519 max 8519 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:  782300 ave 782300 max 782300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 782300
Ave neighs/atom = 391.15
Neighbor list builds = 7
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1381.0299   -1381.0299   -1464.2281   -1464.2281    321.98563    321.98563    210290.73    210290.73   -63.677766   -63.677766 
    5000   -1374.9525   -1374.9525   -1463.6329   -1463.6329    343.20218    343.20218    209045.36    209045.36    54.297286    54.297286 
Loop time of 42.9972 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.009 ns/day, 11.944 hours/ns, 23.257 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.359     | 42.359     | 42.359     |   0.0 | 98.51
Neigh   | 0.37066    | 0.37066    | 0.37066    |   0.0 |  0.86
Comm    | 0.089849   | 0.089849   | 0.089849   |   0.0 |  0.21
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14478    | 0.14478    | 0.14478    |   0.0 |  0.34
Other   |            | 0.03334    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8561 ave 8561 max 8561 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:  788784 ave 788784 max 788784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788784
Ave neighs/atom = 394.392
Neighbor list builds = 8
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 = 339.374475139746, Press = 70.5386528855372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1374.9525   -1374.9525   -1463.6329   -1463.6329    343.20218    343.20218    209045.36    209045.36    54.297286    54.297286 
    6000   -1374.8862   -1374.8862    -1461.052    -1461.052    333.47065    333.47065    210128.13    210128.13   -18.451935   -18.451935 
Loop time of 43.4935 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.987 ns/day, 12.082 hours/ns, 22.992 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.672     | 42.672     | 42.672     |   0.0 | 98.11
Neigh   | 0.39044    | 0.39044    | 0.39044    |   0.0 |  0.90
Comm    | 0.14985    | 0.14985    | 0.14985    |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2481     | 0.2481     | 0.2481     |   0.0 |  0.57
Other   |            | 0.03329    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8543 ave 8543 max 8543 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:  782570 ave 782570 max 782570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 782570
Ave neighs/atom = 391.285
Neighbor list builds = 7
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 = 333.073380787846, Press = -1.44284985102655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1374.8862   -1374.8862    -1461.052    -1461.052    333.47065    333.47065    210128.13    210128.13   -18.451935   -18.451935 
    7000   -1377.8454   -1377.8454   -1466.1163   -1466.1163    341.61771    341.61771    209711.87    209711.87   -19.392329   -19.392329 
Loop time of 39.6426 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.179 ns/day, 11.012 hours/ns, 25.225 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.889     | 38.889     | 38.889     |   0.0 | 98.10
Neigh   | 0.39271    | 0.39271    | 0.39271    |   0.0 |  0.99
Comm    | 0.13992    | 0.13992    | 0.13992    |   0.0 |  0.35
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20739    | 0.20739    | 0.20739    |   0.0 |  0.52
Other   |            | 0.01319    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8571 ave 8571 max 8571 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:  785308 ave 785308 max 785308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785308
Ave neighs/atom = 392.654
Neighbor list builds = 7
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 = 333.346654587799, Press = 1.73500112415459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1377.8454   -1377.8454   -1466.1163   -1466.1163    341.61771    341.61771    209711.87    209711.87   -19.392329   -19.392329 
    8000   -1380.0792   -1380.0792   -1464.8473   -1464.8473    328.06125    328.06125    208375.17    208375.17    76.351212    76.351212 
Loop time of 44.9344 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.923 ns/day, 12.482 hours/ns, 22.255 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.185     | 44.185     | 44.185     |   0.0 | 98.33
Neigh   | 0.39747    | 0.39747    | 0.39747    |   0.0 |  0.88
Comm    | 0.15014    | 0.15014    | 0.15014    |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18801    | 0.18801    | 0.18801    |   0.0 |  0.42
Other   |            | 0.01345    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8590 ave 8590 max 8590 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:  789694 ave 789694 max 789694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789694
Ave neighs/atom = 394.847
Neighbor list builds = 7
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 = 332.911188109873, Press = 2.06183741085758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1380.0792   -1380.0792   -1464.8473   -1464.8473    328.06125    328.06125    208375.17    208375.17    76.351212    76.351212 
    9000   -1378.2111   -1378.2111   -1463.9375   -1463.9375    331.77017    331.77017    209917.13    209917.13   -26.460392   -26.460392 
Loop time of 41.689 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.072 ns/day, 11.580 hours/ns, 23.987 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.061     | 41.061     | 41.061     |   0.0 | 98.49
Neigh   | 0.36742    | 0.36742    | 0.36742    |   0.0 |  0.88
Comm    | 0.089901   | 0.089901   | 0.089901   |   0.0 |  0.22
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.15743    | 0.15743    | 0.15743    |   0.0 |  0.38
Other   |            | 0.01338    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8539 ave 8539 max 8539 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:  782134 ave 782134 max 782134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 782134
Ave neighs/atom = 391.067
Neighbor list builds = 8
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 = 332.729973078966, Press = -2.11381499704946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1378.2111   -1378.2111   -1463.9375   -1463.9375    331.77017    331.77017    209917.13    209917.13   -26.460392   -26.460392 
   10000   -1372.8428   -1372.8428   -1460.4095   -1460.4095    338.89227    338.89227    210770.46    210770.46   -52.964108   -52.964108 
Loop time of 42.9271 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.013 ns/day, 11.924 hours/ns, 23.295 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.078     | 42.078     | 42.078     |   0.0 | 98.02
Neigh   | 0.37725    | 0.37725    | 0.37725    |   0.0 |  0.88
Comm    | 0.11025    | 0.11025    | 0.11025    |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32787    | 0.32787    | 0.32787    |   0.0 |  0.76
Other   |            | 0.03334    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8533 ave 8533 max 8533 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:  785058 ave 785058 max 785058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785058
Ave neighs/atom = 392.529
Neighbor list builds = 8
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 = 332.842048848696, Press = 2.48251834375766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1372.8428   -1372.8428   -1460.4095   -1460.4095    338.89227    338.89227    210770.46    210770.46   -52.964108   -52.964108 
   11000   -1379.1793   -1379.1793    -1464.259    -1464.259    329.26727    329.26727    208919.96    208919.96    43.893377    43.893377 
Loop time of 39.792 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.171 ns/day, 11.053 hours/ns, 25.131 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.213     | 39.213     | 39.213     |   0.0 | 98.54
Neigh   | 0.32806    | 0.32806    | 0.32806    |   0.0 |  0.82
Comm    | 0.089851   | 0.089851   | 0.089851   |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14794    | 0.14794    | 0.14794    |   0.0 |  0.37
Other   |            | 0.01344    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8558 ave 8558 max 8558 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:  785000 ave 785000 max 785000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785000
Ave neighs/atom = 392.5
Neighbor list builds = 8
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 = 332.989969871276, Press = -0.37244285849805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1379.1793   -1379.1793    -1464.259    -1464.259    329.26727    329.26727    208919.96    208919.96    43.893377    43.893377 
   12000   -1379.1411   -1379.1411   -1464.9342   -1464.9342    332.02805    332.02805    209626.43    209626.43   -18.210226   -18.210226 
Loop time of 39.0331 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.214 ns/day, 10.843 hours/ns, 25.619 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.474     | 38.474     | 38.474     |   0.0 | 98.57
Neigh   | 0.29428    | 0.29428    | 0.29428    |   0.0 |  0.75
Comm    | 0.13265    | 0.13265    | 0.13265    |   0.0 |  0.34
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10896    | 0.10896    | 0.10896    |   0.0 |  0.28
Other   |            | 0.02339    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8561 ave 8561 max 8561 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:  786184 ave 786184 max 786184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786184
Ave neighs/atom = 393.092
Neighbor list builds = 7
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 = 332.889263196081, Press = 0.44923458936392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1379.1411   -1379.1411   -1464.9342   -1464.9342    332.02805    332.02805    209626.43    209626.43   -18.210226   -18.210226 
   13000   -1378.7586   -1378.7586   -1463.6076   -1463.6076    328.37413    328.37413    209493.13    209493.13     1.542222     1.542222 
Loop time of 38.8342 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.225 ns/day, 10.787 hours/ns, 25.750 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.256     | 38.256     | 38.256     |   0.0 | 98.51
Neigh   | 0.28374    | 0.28374    | 0.28374    |   0.0 |  0.73
Comm    | 0.090768   | 0.090768   | 0.090768   |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12866    | 0.12866    | 0.12866    |   0.0 |  0.33
Other   |            | 0.07453    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8557 ave 8557 max 8557 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:  784880 ave 784880 max 784880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784880
Ave neighs/atom = 392.44
Neighbor list builds = 7
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 = 332.763836999237, Press = -0.176800965422802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1378.7586   -1378.7586   -1463.6076   -1463.6076    328.37413    328.37413    209493.13    209493.13     1.542222     1.542222 
   14000   -1377.0354   -1377.0354   -1465.1813   -1465.1813    341.13372    341.13372    209012.76    209012.76    39.082244    39.082244 
Loop time of 38.6424 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.236 ns/day, 10.734 hours/ns, 25.878 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.947     | 37.947     | 37.947     |   0.0 | 98.20
Neigh   | 0.27256    | 0.27256    | 0.27256    |   0.0 |  0.71
Comm    | 0.11019    | 0.11019    | 0.11019    |   0.0 |  0.29
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.27913    | 0.27913    | 0.27913    |   0.0 |  0.72
Other   |            | 0.03353    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8560 ave 8560 max 8560 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:  785202 ave 785202 max 785202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785202
Ave neighs/atom = 392.601
Neighbor list builds = 7
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 = 332.698532011861, Press = -0.0736251496738741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1377.0354   -1377.0354   -1465.1813   -1465.1813    341.13372    341.13372    209012.76    209012.76    39.082244    39.082244 
   15000   -1376.2789   -1376.2789   -1463.9881   -1463.9881    339.44358    339.44358    209819.91    209819.91   -9.2124229   -9.2124229 
Loop time of 38.5291 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.242 ns/day, 10.703 hours/ns, 25.954 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.903     | 37.903     | 37.903     |   0.0 | 98.37
Neigh   | 0.27803    | 0.27803    | 0.27803    |   0.0 |  0.72
Comm    | 0.089633   | 0.089633   | 0.089633   |   0.0 |  0.23
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24544    | 0.24544    | 0.24544    |   0.0 |  0.64
Other   |            | 0.01337    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8535 ave 8535 max 8535 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:  782788 ave 782788 max 782788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 782788
Ave neighs/atom = 391.394
Neighbor list builds = 7
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 = 332.728848873687, Press = -0.315060375762838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1376.2789   -1376.2789   -1463.9881   -1463.9881    339.44358    339.44358    209819.91    209819.91   -9.2124229   -9.2124229 
   16000   -1378.1905   -1378.1905   -1464.0362   -1464.0362    332.23149    332.23149    209075.62    209075.62    34.304478    34.304478 
Loop time of 36.0452 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.397 ns/day, 10.013 hours/ns, 27.743 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.531     | 35.531     | 35.531     |   0.0 | 98.57
Neigh   | 0.27347    | 0.27347    | 0.27347    |   0.0 |  0.76
Comm    | 0.050157   | 0.050157   | 0.050157   |   0.0 |  0.14
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15687    | 0.15687    | 0.15687    |   0.0 |  0.44
Other   |            | 0.03344    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8545 ave 8545 max 8545 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:  784960 ave 784960 max 784960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784960
Ave neighs/atom = 392.48
Neighbor list builds = 7
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 = 332.670720538213, Press = -0.258913049377886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -1378.1905   -1378.1905   -1464.0362   -1464.0362    332.23149    332.23149    209075.62    209075.62    34.304478    34.304478 
   17000   -1373.1675   -1373.1675    -1462.022    -1462.022    343.87638    343.87638    210974.92    210974.92   -73.856982   -73.856982 
Loop time of 33.9835 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.542 ns/day, 9.440 hours/ns, 29.426 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.374     | 33.374     | 33.374     |   0.0 | 98.21
Neigh   | 0.33594    | 0.33594    | 0.33594    |   0.0 |  0.99
Comm    | 0.13021    | 0.13021    | 0.13021    |   0.0 |  0.38
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.13       | 0.13       | 0.13       |   0.0 |  0.38
Other   |            | 0.01344    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8507 ave 8507 max 8507 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:  782494 ave 782494 max 782494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 782494
Ave neighs/atom = 391.247
Neighbor list builds = 8
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 = 332.830718923602, Press = 0.564374659259357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -1373.1675   -1373.1675    -1462.022    -1462.022    343.87638    343.87638    210974.92    210974.92   -73.856982   -73.856982 
   18000   -1372.4096   -1372.4096   -1461.2462   -1461.2462      343.807      343.807    208410.04    208410.04    118.91354    118.91354 
Loop time of 33.3648 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.590 ns/day, 9.268 hours/ns, 29.972 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.818     | 32.818     | 32.818     |   0.0 | 98.36
Neigh   | 0.27293    | 0.27293    | 0.27293    |   0.0 |  0.82
Comm    | 0.10997    | 0.10997    | 0.10997    |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15013    | 0.15013    | 0.15013    |   0.0 |  0.45
Other   |            | 0.01338    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8593 ave 8593 max 8593 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:  790586 ave 790586 max 790586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790586
Ave neighs/atom = 395.293
Neighbor list builds = 8
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 = 332.997638731251, Press = 0.414836914409626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -1372.4096   -1372.4096   -1461.2462   -1461.2462      343.807      343.807    208410.04    208410.04    118.91354    118.91354 
   19000   -1380.0586   -1380.0586   -1466.4707   -1466.4707    334.42391    334.42391     209420.7     209420.7    -9.114027    -9.114027 
Loop time of 35.8395 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.411 ns/day, 9.955 hours/ns, 27.902 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.186     | 35.186     | 35.186     |   0.0 | 98.18
Neigh   | 0.35998    | 0.35998    | 0.35998    |   0.0 |  1.00
Comm    | 0.070001   | 0.070001   | 0.070001   |   0.0 |  0.20
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.1898     | 0.1898     | 0.1898     |   0.0 |  0.53
Other   |            | 0.03337    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8566 ave 8566 max 8566 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:  783076 ave 783076 max 783076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 783076
Ave neighs/atom = 391.538
Neighbor list builds = 8
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 = 333.004876841831, Press = -0.401830667158621
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -1380.0586   -1380.0586   -1466.4707   -1466.4707    334.42391    334.42391     209420.7     209420.7    -9.114027    -9.114027 
   20000   -1380.5928   -1380.5928   -1466.4517   -1466.4517    332.28271    332.28271     210024.8     210024.8   -53.693398   -53.693398 
Loop time of 37.4541 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.307 ns/day, 10.404 hours/ns, 26.699 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.824     | 36.824     | 36.824     |   0.0 | 98.32
Neigh   | 0.2977     | 0.2977     | 0.2977     |   0.0 |  0.79
Comm    | 0.10981    | 0.10981    | 0.10981    |   0.0 |  0.29
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20958    | 0.20958    | 0.20958    |   0.0 |  0.56
Other   |            | 0.01338    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8583 ave 8583 max 8583 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:  788272 ave 788272 max 788272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788272
Ave neighs/atom = 394.136
Neighbor list builds = 7
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 = 333.10247969981, Press = 0.455128936749897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -1380.5928   -1380.5928   -1466.4517   -1466.4517    332.28271    332.28271     210024.8     210024.8   -53.693398   -53.693398 
   21000   -1379.3084   -1379.3084   -1464.7041   -1464.7041    330.49029    330.49029    207847.72    207847.72    115.92072    115.92072 
Loop time of 37.2927 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.317 ns/day, 10.359 hours/ns, 26.815 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.713     | 36.713     | 36.713     |   0.0 | 98.45
Neigh   | 0.30683    | 0.30683    | 0.30683    |   0.0 |  0.82
Comm    | 0.12999    | 0.12999    | 0.12999    |   0.0 |  0.35
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.12902    | 0.12902    | 0.12902    |   0.0 |  0.35
Other   |            | 0.01335    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8561 ave 8561 max 8561 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:  789622 ave 789622 max 789622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789622
Ave neighs/atom = 394.811
Neighbor list builds = 8
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
209609.649073107

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0