# 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 5.371355056762696*${_u_distance}
variable latticeconst_converted equal 5.371355056762696*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.3713550567627
Lattice spacing in x,y,z = 5.37136 5.37136 5.37136
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (53.7136 53.7136 53.7136)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00029707 secs

variable mass_converted equal 132.90545*${_u_mass}
variable mass_converted equal 132.90545*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Cs
mass          1 ${mass_converted}
mass          1 132.90545

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 154971.40949241    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 154971.40949241/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 154971.40949241/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 154971.40949241/(1*1*${_u_distance})
variable      V0_metal equal 154971.40949241/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 154971.40949241*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 154971.40949241 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.04 | 7.04 | 7.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6567.4733   -6567.4733    -6632.885    -6632.885       253.15       253.15    154971.41    154971.41    450.84129    450.84129 
    1000    -6553.777    -6553.777   -6614.4037   -6614.4037    234.63163    234.63163    155893.31    155893.31   -793.26069   -793.26069 
Loop time of 37.5689 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.300 ns/day, 10.436 hours/ns, 26.618 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.738     | 36.738     | 36.738     |   0.0 | 97.79
Neigh   | 0.18874    | 0.18874    | 0.18874    |   0.0 |  0.50
Comm    | 0.18657    | 0.18657    | 0.18657    |   0.0 |  0.50
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.41958    | 0.41958    | 0.41958    |   0.0 |  1.12
Other   |            | 0.0355     |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  950710 ave 950710 max 950710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 950710
Ave neighs/atom = 475.355
Neighbor list builds = 2
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -6553.777    -6553.777   -6614.4037   -6614.4037    234.63163    234.63163    155893.31    155893.31   -793.26069   -793.26069 
    2000   -6574.4213   -6574.4213   -6641.1809   -6641.1809    258.36663    258.36663    155305.25    155305.25    248.67195    248.67195 
Loop time of 41.6159 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.076 ns/day, 11.560 hours/ns, 24.029 timesteps/s
23.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.955     | 40.955     | 40.955     |   0.0 | 98.41
Neigh   | 0.18117    | 0.18117    | 0.18117    |   0.0 |  0.44
Comm    | 0.27707    | 0.27707    | 0.27707    |   0.0 |  0.67
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.18767    | 0.18767    | 0.18767    |   0.0 |  0.45
Other   |            | 0.01533    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8765 ave 8765 max 8765 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:  949032 ave 949032 max 949032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 949032
Ave neighs/atom = 474.516
Neighbor list builds = 2
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6574.4213   -6574.4213   -6641.1809   -6641.1809    258.36663    258.36663    155305.25    155305.25    248.67195    248.67195 
    3000   -6615.9142   -6615.9142   -6683.6405   -6683.6405    262.10785    262.10785    154869.08    154869.08    156.85886    156.85886 
Loop time of 38.9257 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.220 ns/day, 10.813 hours/ns, 25.690 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.134     | 38.134     | 38.134     |   0.0 | 97.97
Neigh   | 0.27471    | 0.27471    | 0.27471    |   0.0 |  0.71
Comm    | 0.22581    | 0.22581    | 0.22581    |   0.0 |  0.58
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.24614    | 0.24614    | 0.24614    |   0.0 |  0.63
Other   |            | 0.04504    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8923 ave 8923 max 8923 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:  943860 ave 943860 max 943860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943860
Ave neighs/atom = 471.93
Neighbor list builds = 3
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6615.9142   -6615.9142   -6683.6405   -6683.6405    262.10785    262.10785    154869.08    154869.08    156.85886    156.85886 
    4000   -6622.9047   -6622.9047    -6688.948    -6688.948    255.59426    255.59426    154850.79    154850.79    15.784926    15.784926 
Loop time of 38.886 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.222 ns/day, 10.802 hours/ns, 25.716 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.76      | 37.76      | 37.76      |   0.0 | 97.11
Neigh   | 0.33587    | 0.33587    | 0.33587    |   0.0 |  0.86
Comm    | 0.16765    | 0.16765    | 0.16765    |   0.0 |  0.43
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.4993     | 0.4993     | 0.4993     |   0.0 |  1.28
Other   |            | 0.1227     |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8978 ave 8978 max 8978 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:  945086 ave 945086 max 945086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945086
Ave neighs/atom = 472.543
Neighbor list builds = 3
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) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6622.9047   -6622.9047    -6688.948    -6688.948    255.59426    255.59426    154850.79    154850.79    15.784926    15.784926 
    5000   -6629.9732   -6629.9732   -6696.5553   -6696.5553    257.67953    257.67953    154858.88    154858.88   -291.57534   -291.57534 
Loop time of 38.6003 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.238 ns/day, 10.722 hours/ns, 25.907 timesteps/s
24.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.602     | 37.602     | 37.602     |   0.0 | 97.41
Neigh   | 0.25681    | 0.25681    | 0.25681    |   0.0 |  0.67
Comm    | 0.31872    | 0.31872    | 0.31872    |   0.0 |  0.83
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.34793    | 0.34793    | 0.34793    |   0.0 |  0.90
Other   |            | 0.07521    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9011 ave 9011 max 9011 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:  944862 ave 944862 max 944862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944862
Ave neighs/atom = 472.431
Neighbor list builds = 2
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 = 252.526528321812, Press = -0.976296656969478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6629.9732   -6629.9732   -6696.5553   -6696.5553    257.67953    257.67953    154858.88    154858.88   -291.57534   -291.57534 
    6000   -6635.0385   -6635.0385   -6701.2089   -6701.2089    256.08619    256.08619    154712.33    154712.33    18.958137    18.958137 
Loop time of 36.1218 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.392 ns/day, 10.034 hours/ns, 27.684 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.324     | 35.324     | 35.324     |   0.0 | 97.79
Neigh   | 0.14279    | 0.14279    | 0.14279    |   0.0 |  0.40
Comm    | 0.18776    | 0.18776    | 0.18776    |   0.0 |  0.52
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39185    | 0.39185    | 0.39185    |   0.0 |  1.08
Other   |            | 0.07558    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9014 ave 9014 max 9014 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:  946550 ave 946550 max 946550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946550
Ave neighs/atom = 473.275
Neighbor list builds = 2
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 = 254.35392856402, Press = 6.12743002721665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6635.0385   -6635.0385   -6701.2089   -6701.2089    256.08619    256.08619    154712.33    154712.33    18.958137    18.958137 
    7000   -6637.0302   -6637.0302   -6701.9632   -6701.9632    251.29718    251.29718    154720.27    154720.27    26.354703    26.354703 
Loop time of 34.9547 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.472 ns/day, 9.710 hours/ns, 28.608 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.211     | 34.211     | 34.211     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31661    | 0.31661    | 0.31661    |   0.0 |  0.91
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.38132    | 0.38132    | 0.38132    |   0.0 |  1.09
Other   |            | 0.04598    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8998 ave 8998 max 8998 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:  946760 ave 946760 max 946760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946760
Ave neighs/atom = 473.38
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 = 253.921469054861, Press = 1.27020832839128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6637.0302   -6637.0302   -6701.9632   -6701.9632    251.29718    251.29718    154720.27    154720.27    26.354703    26.354703 
    8000   -6636.0038   -6636.0038   -6703.4635   -6703.4635    261.07636    261.07636    154496.69    154496.69    726.72524    726.72524 
Loop time of 36.9269 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.340 ns/day, 10.257 hours/ns, 27.081 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.273     | 36.273     | 36.273     |   0.0 | 98.23
Neigh   | 0.084059   | 0.084059   | 0.084059   |   0.0 |  0.23
Comm    | 0.19898    | 0.19898    | 0.19898    |   0.0 |  0.54
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.3251     | 0.3251     | 0.3251     |   0.0 |  0.88
Other   |            | 0.04581    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9037 ave 9037 max 9037 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:  946140 ave 946140 max 946140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946140
Ave neighs/atom = 473.07
Neighbor list builds = 1
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 = 253.427843781125, Press = -0.339090130610351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6636.0038   -6636.0038   -6703.4635   -6703.4635    261.07636    261.07636    154496.69    154496.69    726.72524    726.72524 
    9000   -6643.3879   -6643.3879   -6707.5682   -6707.5682    248.38435    248.38435    154768.16    154768.16   -473.28452   -473.28452 
Loop time of 39.2097 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.204 ns/day, 10.892 hours/ns, 25.504 timesteps/s
24.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.267     | 38.267     | 38.267     |   0.0 | 97.60
Neigh   | 0.19413    | 0.19413    | 0.19413    |   0.0 |  0.50
Comm    | 0.086782   | 0.086782   | 0.086782   |   0.0 |  0.22
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.61567    | 0.61567    | 0.61567    |   0.0 |  1.57
Other   |            | 0.04612    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9010 ave 9010 max 9010 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:  946174 ave 946174 max 946174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946174
Ave neighs/atom = 473.087
Neighbor list builds = 2
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 = 253.47547051186, Press = -0.831931657156498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6643.3879   -6643.3879   -6707.5682   -6707.5682    248.38435    248.38435    154768.16    154768.16   -473.28452   -473.28452 
   10000   -6639.2291   -6639.2291   -6704.0527   -6704.0527    250.87421    250.87421    154832.24    154832.24    -419.2948    -419.2948 
Loop time of 38.2816 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.257 ns/day, 10.634 hours/ns, 26.122 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.513     | 37.513     | 37.513     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25727    | 0.25727    | 0.25727    |   0.0 |  0.67
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.46236    | 0.46236    | 0.46236    |   0.0 |  1.21
Other   |            | 0.04895    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9037 ave 9037 max 9037 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:  944674 ave 944674 max 944674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944674
Ave neighs/atom = 472.337
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 = 253.163382717284, Press = 1.48125998293112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6639.2291   -6639.2291   -6704.0527   -6704.0527    250.87421    250.87421    154832.24    154832.24    -419.2948    -419.2948 
   11000   -6644.1491   -6644.1491   -6708.5694   -6708.5694    249.31312    249.31312    154573.75    154573.75    275.90536    275.90536 
Loop time of 36.9023 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.341 ns/day, 10.251 hours/ns, 27.099 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.944     | 35.944     | 35.944     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28618    | 0.28618    | 0.28618    |   0.0 |  0.78
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.51608    | 0.51608    | 0.51608    |   0.0 |  1.40
Other   |            | 0.1558     |            |       |  0.42

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8999 ave 8999 max 8999 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:  943560 ave 943560 max 943560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943560
Ave neighs/atom = 471.78
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 = 253.073931704073, Press = 1.29354193856045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6644.1491   -6644.1491   -6708.5694   -6708.5694    249.31312    249.31312    154573.75    154573.75    275.90536    275.90536 
   12000   -6641.1302   -6641.1302    -6706.694    -6706.694    253.73883    253.73883    154625.36    154625.36    150.31658    150.31658 
Loop time of 35.499 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.434 ns/day, 9.861 hours/ns, 28.170 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.782     | 34.782     | 34.782     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22724    | 0.22724    | 0.22724    |   0.0 |  0.64
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44365    | 0.44365    | 0.44365    |   0.0 |  1.25
Other   |            | 0.046      |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9041 ave 9041 max 9041 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:  944990 ave 944990 max 944990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944990
Ave neighs/atom = 472.495
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 = 253.064592240954, Press = 0.214588653093877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6641.1302   -6641.1302    -6706.694    -6706.694    253.73883    253.73883    154625.36    154625.36    150.31658    150.31658 
   13000   -6646.1402   -6646.1402   -6708.6245   -6708.6245    241.82074    241.82074     154588.2     154588.2     181.6001     181.6001 
Loop time of 36.2139 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.386 ns/day, 10.059 hours/ns, 27.614 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.67      | 35.67      | 35.67      |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14671    | 0.14671    | 0.14671    |   0.0 |  0.41
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.32175    | 0.32175    | 0.32175    |   0.0 |  0.89
Other   |            | 0.07543    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9029 ave 9029 max 9029 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:  945170 ave 945170 max 945170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945170
Ave neighs/atom = 472.585
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 = 252.982440461156, Press = 0.291185192665165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6646.1402   -6646.1402   -6708.6245   -6708.6245    241.82074    241.82074     154588.2     154588.2     181.6001     181.6001 
   14000   -6641.5161   -6641.5161   -6707.0355   -6707.0355     253.5669     253.5669    154616.65    154616.65    218.67292    218.67292 
Loop time of 38.7864 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.228 ns/day, 10.774 hours/ns, 25.782 timesteps/s
24.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.075     | 38.075     | 38.075     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23708    | 0.23708    | 0.23708    |   0.0 |  0.61
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.45846    | 0.45846    | 0.45846    |   0.0 |  1.18
Other   |            | 0.01592    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9012 ave 9012 max 9012 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:  945902 ave 945902 max 945902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945902
Ave neighs/atom = 472.951
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 = 252.884175055762, Press = 0.418865024714991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6641.5161   -6641.5161   -6707.0355   -6707.0355     253.5669     253.5669    154616.65    154616.65    218.67292    218.67292 
   15000   -6641.2452   -6641.2452   -6705.2941   -6705.2941    247.87592    247.87592    154645.16    154645.16    171.31088    171.31088 
Loop time of 36.4443 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.371 ns/day, 10.123 hours/ns, 27.439 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.833     | 35.833     | 35.833     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16536    | 0.16536    | 0.16536    |   0.0 |  0.45
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.36069    | 0.36069    | 0.36069    |   0.0 |  0.99
Other   |            | 0.08527    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9030 ave 9030 max 9030 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:  945204 ave 945204 max 945204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945204
Ave neighs/atom = 472.602
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 = 252.859112049548, Press = 0.211921246840147
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -6641.2452   -6641.2452   -6705.2941   -6705.2941    247.87592    247.87592    154645.16    154645.16    171.31088    171.31088 
   16000   -6642.4979   -6642.4979   -6705.6759   -6705.6759    244.50545    244.50545    154739.81    154739.81   -180.36916   -180.36916 
Loop time of 34.1424 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.531 ns/day, 9.484 hours/ns, 29.289 timesteps/s
26.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.515     | 33.515     | 33.515     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15672    | 0.15672    | 0.15672    |   0.0 |  0.46
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.42487    | 0.42487    | 0.42487    |   0.0 |  1.24
Other   |            | 0.04534    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9036 ave 9036 max 9036 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:  945198 ave 945198 max 945198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945198
Ave neighs/atom = 472.599
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 = 253.103643052082, Press = -0.693347226431785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -6642.4979   -6642.4979   -6705.6759   -6705.6759    244.50545    244.50545    154739.81    154739.81   -180.36916   -180.36916 
   17000   -6639.2164   -6639.2164    -6704.726    -6704.726    253.52912    253.52912    154903.46    154903.46   -720.56116   -720.56116 
Loop time of 31.7726 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.719 ns/day, 8.826 hours/ns, 31.474 timesteps/s
29.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.326     | 31.326     | 31.326     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16769    | 0.16769    | 0.16769    |   0.0 |  0.53
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.24318    | 0.24318    | 0.24318    |   0.0 |  0.77
Other   |            | 0.03619    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9021 ave 9021 max 9021 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:  944376 ave 944376 max 944376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944376
Ave neighs/atom = 472.188
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 = 253.145622639649, Press = -0.257905301483474
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -6639.2164   -6639.2164    -6704.726    -6704.726    253.52912    253.52912    154903.46    154903.46   -720.56116   -720.56116 
   18000   -6643.5304   -6643.5304   -6708.3102   -6708.3102    250.70459    250.70459    154688.57    154688.57   -137.96369   -137.96369 
Loop time of 30.6069 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.823 ns/day, 8.502 hours/ns, 32.672 timesteps/s
29.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.954     | 29.954     | 29.954     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26527    | 0.26527    | 0.26527    |   0.0 |  0.87
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.30139    | 0.30139    | 0.30139    |   0.0 |  0.98
Other   |            | 0.08595    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9032 ave 9032 max 9032 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:  943550 ave 943550 max 943550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943550
Ave neighs/atom = 471.775
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 = 253.080388714343, Press = 0.209706217078651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -6643.5304   -6643.5304   -6708.3102   -6708.3102    250.70459    250.70459    154688.57    154688.57   -137.96369   -137.96369 
   19000   -6638.9667   -6638.9667   -6704.7809   -6704.7809    254.70779    254.70779     154790.8     154790.8   -280.67436   -280.67436 
Loop time of 29.9597 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.884 ns/day, 8.322 hours/ns, 33.378 timesteps/s
30.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.508     | 29.508     | 29.508     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.196      | 0.196      | 0.196      |   0.0 |  0.65
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24015    | 0.24015    | 0.24015    |   0.0 |  0.80
Other   |            | 0.01588    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9028 ave 9028 max 9028 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:  944796 ave 944796 max 944796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944796
Ave neighs/atom = 472.398
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
154688.796966963

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0