# 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 = 0.000632048 secs

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

kim_interactions Rb
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_004
pair_coeff * * Rb 
#=== END kim_interactions ====================================


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) = 6.659 | 6.659 | 6.659 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 41.2367 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.095 ns/day, 11.455 hours/ns, 24.250 timesteps/s
69.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.513     | 40.513     | 40.513     |   0.0 | 98.24
Neigh   | 0.32142    | 0.32142    | 0.32142    |   0.0 |  0.78
Comm    | 0.14366    | 0.14366    | 0.14366    |   0.0 |  0.35
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.24132    | 0.24132    | 0.24132    |   0.0 |  0.59
Other   |            | 0.01734    |            |       |  0.04

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) = 6.664 | 6.664 | 6.664 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 39.0648 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.212 ns/day, 10.851 hours/ns, 25.598 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.482     | 38.482     | 38.482     |   0.0 | 98.51
Neigh   | 0.25659    | 0.25659    | 0.25659    |   0.0 |  0.66
Comm    | 0.084542   | 0.084542   | 0.084542   |   0.0 |  0.22
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.22385    | 0.22385    | 0.22385    |   0.0 |  0.57
Other   |            | 0.01728    |            |       |  0.04

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) = 6.664 | 6.664 | 6.664 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 36.559 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.363 ns/day, 10.155 hours/ns, 27.353 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.991     | 35.991     | 35.991     |   0.0 | 98.45
Neigh   | 0.28756    | 0.28756    | 0.28756    |   0.0 |  0.79
Comm    | 0.13198    | 0.13198    | 0.13198    |   0.0 |  0.36
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.11797    | 0.11797    | 0.11797    |   0.0 |  0.32
Other   |            | 0.03055    |            |       |  0.08

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) = 6.664 | 6.664 | 6.664 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 44.943 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.922 ns/day, 12.484 hours/ns, 22.250 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.35      | 44.35      | 44.35      |   0.0 | 98.68
Neigh   | 0.27391    | 0.27391    | 0.27391    |   0.0 |  0.61
Comm    | 0.10132    | 0.10132    | 0.10132    |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.20041    | 0.20041    | 0.20041    |   0.0 |  0.45
Other   |            | 0.01731    |            |       |  0.04

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) = 6.664 | 6.664 | 6.664 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 38.4129 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.249 ns/day, 10.670 hours/ns, 26.033 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.787     | 37.787     | 37.787     |   0.0 | 98.37
Neigh   | 0.31752    | 0.31752    | 0.31752    |   0.0 |  0.83
Comm    | 0.13277    | 0.13277    | 0.13277    |   0.0 |  0.35
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14524    | 0.14524    | 0.14524    |   0.0 |  0.38
Other   |            | 0.03062    |            |       |  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) = 6.664 | 6.664 | 6.664 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 40.216 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.148 ns/day, 11.171 hours/ns, 24.866 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.584     | 39.584     | 39.584     |   0.0 | 98.43
Neigh   | 0.29533    | 0.29533    | 0.29533    |   0.0 |  0.73
Comm    | 0.14676    | 0.14676    | 0.14676    |   0.0 |  0.36
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.17261    | 0.17261    | 0.17261    |   0.0 |  0.43
Other   |            | 0.01722    |            |       |  0.04

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) = 6.664 | 6.664 | 6.664 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 38.1905 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.262 ns/day, 10.608 hours/ns, 26.185 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.563     | 37.563     | 37.563     |   0.0 | 98.36
Neigh   | 0.3422     | 0.3422     | 0.3422     |   0.0 |  0.90
Comm    | 0.075025   | 0.075025   | 0.075025   |   0.0 |  0.20
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19308    | 0.19308    | 0.19308    |   0.0 |  0.51
Other   |            | 0.01747    |            |       |  0.05

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) = 6.664 | 6.664 | 6.664 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 37.5597 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.300 ns/day, 10.433 hours/ns, 26.624 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.993     | 36.993     | 36.993     |   0.0 | 98.49
Neigh   | 0.29064    | 0.29064    | 0.29064    |   0.0 |  0.77
Comm    | 0.08876    | 0.08876    | 0.08876    |   0.0 |  0.24
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.15681    | 0.15681    | 0.15681    |   0.0 |  0.42
Other   |            | 0.03042    |            |       |  0.08

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) = 6.664 | 6.664 | 6.664 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 40.0853 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.155 ns/day, 11.135 hours/ns, 24.947 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.453     | 39.453     | 39.453     |   0.0 | 98.42
Neigh   | 0.39644    | 0.39644    | 0.39644    |   0.0 |  0.99
Comm    | 0.087476   | 0.087476   | 0.087476   |   0.0 |  0.22
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.13138    | 0.13138    | 0.13138    |   0.0 |  0.33
Other   |            | 0.01748    |            |       |  0.04

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) = 6.664 | 6.664 | 6.664 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 38.4247 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.249 ns/day, 10.674 hours/ns, 26.025 timesteps/s
73.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.72      | 37.72      | 37.72      |   0.0 | 98.17
Neigh   | 0.41874    | 0.41874    | 0.41874    |   0.0 |  1.09
Comm    | 0.097424   | 0.097424   | 0.097424   |   0.0 |  0.25
Output  | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 |   0.0 |  0.00
Modify  | 0.17123    | 0.17123    | 0.17123    |   0.0 |  0.45
Other   |            | 0.01739    |            |       |  0.05

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) = 6.664 | 6.664 | 6.664 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 37.9114 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.279 ns/day, 10.531 hours/ns, 26.377 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.198     | 37.198     | 37.198     |   0.0 | 98.12
Neigh   | 0.41114    | 0.41114    | 0.41114    |   0.0 |  1.08
Comm    | 0.086753   | 0.086753   | 0.086753   |   0.0 |  0.23
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.16585    | 0.16585    | 0.16585    |   0.0 |  0.44
Other   |            | 0.04995    |            |       |  0.13

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) = 6.664 | 6.664 | 6.664 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 37.3296 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.315 ns/day, 10.369 hours/ns, 26.788 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.803     | 36.803     | 36.803     |   0.0 | 98.59
Neigh   | 0.30691    | 0.30691    | 0.30691    |   0.0 |  0.82
Comm    | 0.077081   | 0.077081   | 0.077081   |   0.0 |  0.21
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.12451    | 0.12451    | 0.12451    |   0.0 |  0.33
Other   |            | 0.01794    |            |       |  0.05

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) = 6.664 | 6.664 | 6.664 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 35.0054 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.468 ns/day, 9.724 hours/ns, 28.567 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.399     | 34.399     | 34.399     |   0.0 | 98.27
Neigh   | 0.30819    | 0.30819    | 0.30819    |   0.0 |  0.88
Comm    | 0.08597    | 0.08597    | 0.08597    |   0.0 |  0.25
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.19409    | 0.19409    | 0.19409    |   0.0 |  0.55
Other   |            | 0.01772    |            |       |  0.05

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) = 6.664 | 6.664 | 6.664 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 33.4765 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.581 ns/day, 9.299 hours/ns, 29.872 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.965     | 32.965     | 32.965     |   0.0 | 98.47
Neigh   | 0.24422    | 0.24422    | 0.24422    |   0.0 |  0.73
Comm    | 0.086227   | 0.086227   | 0.086227   |   0.0 |  0.26
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.16311    | 0.16311    | 0.16311    |   0.0 |  0.49
Other   |            | 0.01769    |            |       |  0.05

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) = 6.664 | 6.664 | 6.664 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 37.8448 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.283 ns/day, 10.512 hours/ns, 26.424 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.285     | 37.285     | 37.285     |   0.0 | 98.52
Neigh   | 0.30713    | 0.30713    | 0.30713    |   0.0 |  0.81
Comm    | 0.086158   | 0.086158   | 0.086158   |   0.0 |  0.23
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.14846    | 0.14846    | 0.14846    |   0.0 |  0.39
Other   |            | 0.01767    |            |       |  0.05

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) = 6.664 | 6.664 | 6.664 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 33.3337 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.592 ns/day, 9.259 hours/ns, 30.000 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.868     | 32.868     | 32.868     |   0.0 | 98.60
Neigh   | 0.23457    | 0.23457    | 0.23457    |   0.0 |  0.70
Comm    | 0.074987   | 0.074987   | 0.074987   |   0.0 |  0.22
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.13829    | 0.13829    | 0.13829    |   0.0 |  0.41
Other   |            | 0.01745    |            |       |  0.05

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) = 6.664 | 6.664 | 6.664 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 33.2931 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.595 ns/day, 9.248 hours/ns, 30.036 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.705     | 32.705     | 32.705     |   0.0 | 98.23
Neigh   | 0.28339    | 0.28339    | 0.28339    |   0.0 |  0.85
Comm    | 0.086404   | 0.086404   | 0.086404   |   0.0 |  0.26
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.18742    | 0.18742    | 0.18742    |   0.0 |  0.56
Other   |            | 0.03082    |            |       |  0.09

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) = 6.664 | 6.664 | 6.664 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 33.8468 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.553 ns/day, 9.402 hours/ns, 29.545 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.278     | 33.278     | 33.278     |   0.0 | 98.32
Neigh   | 0.31767    | 0.31767    | 0.31767    |   0.0 |  0.94
Comm    | 0.073439   | 0.073439   | 0.073439   |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15172    | 0.15172    | 0.15172    |   0.0 |  0.45
Other   |            | 0.02573    |            |       |  0.08

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) = 6.664 | 6.664 | 6.664 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 31.7905 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.718 ns/day, 8.831 hours/ns, 31.456 timesteps/s
90.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.285     | 31.285     | 31.285     |   0.0 | 98.41
Neigh   | 0.27602    | 0.27602    | 0.27602    |   0.0 |  0.87
Comm    | 0.074239   | 0.074239   | 0.074239   |   0.0 |  0.23
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.13634    | 0.13634    | 0.13634    |   0.0 |  0.43
Other   |            | 0.0185     |            |       |  0.06

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) = 6.664 | 6.664 | 6.664 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 34.2839 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.520 ns/day, 9.523 hours/ns, 29.168 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.753     | 33.753     | 33.753     |   0.0 | 98.45
Neigh   | 0.25247    | 0.25247    | 0.25247    |   0.0 |  0.74
Comm    | 0.085804   | 0.085804   | 0.085804   |   0.0 |  0.25
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.17473    | 0.17473    | 0.17473    |   0.0 |  0.51
Other   |            | 0.01739    |            |       |  0.05

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) = 6.664 | 6.664 | 6.664 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 34.2773 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.521 ns/day, 9.521 hours/ns, 29.174 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.762     | 33.762     | 33.762     |   0.0 | 98.50
Neigh   | 0.27013    | 0.27013    | 0.27013    |   0.0 |  0.79
Comm    | 0.075882   | 0.075882   | 0.075882   |   0.0 |  0.22
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.15116    | 0.15116    | 0.15116    |   0.0 |  0.44
Other   |            | 0.01785    |            |       |  0.05

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