# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.158251941204071*${_u_distance}
variable latticeconst_converted equal 3.158251941204071*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.15825194120407
Lattice spacing in x,y,z = 3.15825 3.15825 3.15825
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.5825 31.5825 31.5825)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000294924 secs

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
pair_coeff    * * Mo
mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31502.1587150471    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31502.1587150471/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31502.1587150471/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31502.1587150471/(1*1*${_u_distance})
variable      V0_metal equal 31502.1587150471/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31502.1587150471*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31502.1587150471 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.48804
  ghost atom cutoff = 8.48804
  binsize = 4.24402, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.48804
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12689.584   -12689.584   -12760.163   -12760.163       273.15       273.15    31502.159    31502.159    2393.1525    2393.1525 
    1000   -12618.885   -12618.885   -12691.572   -12691.572    281.30605    281.30605    31674.605    31674.605   -2129.8556   -2129.8556 
Loop time of 7.10348 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.163 ns/day, 1.973 hours/ns, 140.776 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8995     | 6.8995     | 6.8995     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052427   | 0.052427   | 0.052427   |   0.0 |  0.74
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.11953    | 0.11953    | 0.11953    |   0.0 |  1.68
Other   |            | 0.032      |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12618.885   -12618.885   -12691.572   -12691.572    281.30605    281.30605    31674.605    31674.605   -2129.8556   -2129.8556 
    2000   -12616.961   -12616.961   -12687.587   -12687.587    273.33192    273.33192    31654.436    31654.436    483.82611    483.82611 
Loop time of 6.90115 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.520 ns/day, 1.917 hours/ns, 144.903 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7374     | 6.7374     | 6.7374     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072095   | 0.072095   | 0.072095   |   0.0 |  1.04
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.079767   | 0.079767   | 0.079767   |   0.0 |  1.16
Other   |            | 0.01188    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335180 ave 335180 max 335180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335180
Ave neighs/atom = 167.59
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12616.961   -12616.961   -12687.587   -12687.587    273.33192    273.33192    31654.436    31654.436    483.82611    483.82611 
    3000   -12621.046   -12621.046   -12689.903   -12689.903    266.48512    266.48512    31643.608    31643.608    473.25113    473.25113 
Loop time of 6.53912 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.213 ns/day, 1.816 hours/ns, 152.926 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.4071     | 6.4071     | 6.4071     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033512   | 0.033512   | 0.033512   |   0.0 |  0.51
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.086282   | 0.086282   | 0.086282   |   0.0 |  1.32
Other   |            | 0.0122     |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  334850 ave 334850 max 334850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 334850
Ave neighs/atom = 167.425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12621.046   -12621.046   -12689.903   -12689.903    266.48512    266.48512    31643.608    31643.608    473.25113    473.25113 
    4000   -12616.025   -12616.025   -12688.003   -12688.003    278.56229    278.56229    31655.349    31655.349   -89.349985   -89.349985 
Loop time of 7.05768 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.242 ns/day, 1.960 hours/ns, 141.690 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8741     | 6.8741     | 6.8741     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072437   | 0.072437   | 0.072437   |   0.0 |  1.03
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.09932    | 0.09932    | 0.09932    |   0.0 |  1.41
Other   |            | 0.01183    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335630 ave 335630 max 335630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335630
Ave neighs/atom = 167.815
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12616.025   -12616.025   -12688.003   -12688.003    278.56229    278.56229    31655.349    31655.349   -89.349985   -89.349985 
    5000   -12620.518   -12620.518    -12690.52    -12690.52    270.91223    270.91223    31668.977    31668.977   -1456.0241   -1456.0241 
Loop time of 5.81875 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.849 ns/day, 1.616 hours/ns, 171.858 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.656      | 5.656      | 5.656      |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031899   | 0.031899   | 0.031899   |   0.0 |  0.55
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.11873    | 0.11873    | 0.11873    |   0.0 |  2.04
Other   |            | 0.01207    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335544 ave 335544 max 335544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335544
Ave neighs/atom = 167.772
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 = 268.117033708383, Press = 14.634590678667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12620.518   -12620.518    -12690.52    -12690.52    270.91223    270.91223    31668.977    31668.977   -1456.0241   -1456.0241 
    6000   -12619.886   -12619.886   -12689.868   -12689.868    270.83693    270.83693     31626.05     31626.05    2170.6727    2170.6727 
Loop time of 7.52999 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.474 ns/day, 2.092 hours/ns, 132.802 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2628     | 7.2628     | 7.2628     |   0.0 | 96.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072223   | 0.072223   | 0.072223   |   0.0 |  0.96
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18288    | 0.18288    | 0.18288    |   0.0 |  2.43
Other   |            | 0.01204    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335036 ave 335036 max 335036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335036
Ave neighs/atom = 167.518
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 = 272.739116958738, Press = 66.2338350677458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12619.886   -12619.886   -12689.868   -12689.868    270.83693    270.83693     31626.05     31626.05    2170.6727    2170.6727 
    7000    -12618.13    -12618.13   -12688.469   -12688.469    272.21743    272.21743    31682.215    31682.215   -2526.7232   -2526.7232 
Loop time of 7.70625 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.212 ns/day, 2.141 hours/ns, 129.765 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5625     | 7.5625     | 7.5625     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032069   | 0.032069   | 0.032069   |   0.0 |  0.42
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.097875   | 0.097875   | 0.097875   |   0.0 |  1.27
Other   |            | 0.01379    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335380 ave 335380 max 335380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335380
Ave neighs/atom = 167.69
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 = 271.490401384382, Press = 10.7999834849226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -12618.13    -12618.13   -12688.469   -12688.469    272.21743    272.21743    31682.215    31682.215   -2526.7232   -2526.7232 
    8000   -12617.844   -12617.844   -12689.611   -12689.611    277.74498    277.74498    31619.855    31619.855    2768.3029    2768.3029 
Loop time of 6.02446 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.342 ns/day, 1.673 hours/ns, 165.990 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8781     | 5.8781     | 5.8781     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052137   | 0.052137   | 0.052137   |   0.0 |  0.87
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.082482   | 0.082482   | 0.082482   |   0.0 |  1.37
Other   |            | 0.01176    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335302 ave 335302 max 335302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335302
Ave neighs/atom = 167.651
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 = 271.522214222994, Press = 15.4032196342102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12617.844   -12617.844   -12689.611   -12689.611    277.74498    277.74498    31619.855    31619.855    2768.3029    2768.3029 
    9000   -12618.918   -12618.918    -12688.61    -12688.61    269.71244    269.71244    31684.546    31684.546   -2909.9106   -2909.9106 
Loop time of 5.54989 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.568 ns/day, 1.542 hours/ns, 180.184 timesteps/s
88.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.3783     | 5.3783     | 5.3783     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033036   | 0.033036   | 0.033036   |   0.0 |  0.60
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12665    | 0.12665    | 0.12665    |   0.0 |  2.28
Other   |            | 0.01182    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335634 ave 335634 max 335634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335634
Ave neighs/atom = 167.817
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 = 271.287066382777, Press = 13.0182154930259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12618.918   -12618.918    -12688.61    -12688.61    269.71244    269.71244    31684.546    31684.546   -2909.9106   -2909.9106 
   10000   -12619.806   -12619.806   -12689.788   -12689.788    270.84088    270.84088    31626.767    31626.767    2152.1369    2152.1369 
Loop time of 7.20722 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.988 ns/day, 2.002 hours/ns, 138.750 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9874     | 6.9874     | 6.9874     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032187   | 0.032187   | 0.032187   |   0.0 |  0.45
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15284    | 0.15284    | 0.15284    |   0.0 |  2.12
Other   |            | 0.03478    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335614 ave 335614 max 335614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335614
Ave neighs/atom = 167.807
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 = 271.450278986843, Press = 6.54899687063446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12619.806   -12619.806   -12689.788   -12689.788    270.84088    270.84088    31626.767    31626.767    2152.1369    2152.1369 
   11000   -12617.388   -12617.388   -12690.254   -12690.254    281.99663    281.99663    31663.405    31663.405   -1024.1985   -1024.1985 
Loop time of 6.53958 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.212 ns/day, 1.817 hours/ns, 152.915 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.4148     | 6.4148     | 6.4148     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031621   | 0.031621   | 0.031621   |   0.0 |  0.48
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.081431   | 0.081431   | 0.081431   |   0.0 |  1.25
Other   |            | 0.01171    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335314 ave 335314 max 335314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335314
Ave neighs/atom = 167.657
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 = 271.698648256782, Press = 12.7408599688279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12617.388   -12617.388   -12690.254   -12690.254    281.99663    281.99663    31663.405    31663.405   -1024.1985   -1024.1985 
   12000   -12618.828   -12618.828   -12689.038   -12689.038    271.72042    271.72042    31646.919    31646.919    254.75619    254.75619 
Loop time of 7.20718 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.988 ns/day, 2.002 hours/ns, 138.751 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0196     | 7.0196     | 7.0196     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052483   | 0.052483   | 0.052483   |   0.0 |  0.73
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12332    | 0.12332    | 0.12332    |   0.0 |  1.71
Other   |            | 0.01176    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335472 ave 335472 max 335472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335472
Ave neighs/atom = 167.736
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 = 272.35963011384, Press = 3.91024505047587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12618.828   -12618.828   -12689.038   -12689.038    271.72042    271.72042    31646.919    31646.919    254.75619    254.75619 
   13000   -12615.954   -12615.954   -12687.855   -12687.855    278.26309    278.26309    31658.563    31658.563   -461.34216   -461.34216 
Loop time of 6.49926 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.294 ns/day, 1.805 hours/ns, 153.864 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.2714     | 6.2714     | 6.2714     |   0.0 | 96.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05299    | 0.05299    | 0.05299    |   0.0 |  0.82
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16299    | 0.16299    | 0.16299    |   0.0 |  2.51
Other   |            | 0.01188    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335738 ave 335738 max 335738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335738
Ave neighs/atom = 167.869
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 = 272.612222619104, Press = 7.97169167999392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12615.954   -12615.954   -12687.855   -12687.855    278.26309    278.26309    31658.563    31658.563   -461.34216   -461.34216 
   14000   -12620.143   -12620.143   -12689.004   -12689.004    266.49943    266.49943    31661.351    31661.351   -1167.5711   -1167.5711 
Loop time of 6.13351 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.087 ns/day, 1.704 hours/ns, 163.039 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9877     | 5.9877     | 5.9877     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031922   | 0.031922   | 0.031922   |   0.0 |  0.52
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10213    | 0.10213    | 0.10213    |   0.0 |  1.67
Other   |            | 0.01177    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335638 ave 335638 max 335638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335638
Ave neighs/atom = 167.819
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 = 272.847665706319, Press = 0.543640080847648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12620.143   -12620.143   -12689.004   -12689.004    266.49943    266.49943    31661.351    31661.351   -1167.5711   -1167.5711 
   15000   -12617.307   -12617.307   -12690.228   -12690.228    282.21039    282.21039    31606.598    31606.598    3719.2024    3719.2024 
Loop time of 6.4236 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.450 ns/day, 1.784 hours/ns, 155.676 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.297      | 6.297      | 6.297      |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031721   | 0.031721   | 0.031721   |   0.0 |  0.49
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.083049   | 0.083049   | 0.083049   |   0.0 |  1.29
Other   |            | 0.01179    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335736 ave 335736 max 335736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335736
Ave neighs/atom = 167.868
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 = 272.690298844899, Press = 6.65532892986529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12617.307   -12617.307   -12690.228   -12690.228    282.21039    282.21039    31606.598    31606.598    3719.2024    3719.2024 
   16000   -12618.161   -12618.161   -12688.021   -12688.021    270.36604    270.36604    31678.405    31678.405   -2229.8942   -2229.8942 
Loop time of 6.46021 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.374 ns/day, 1.795 hours/ns, 154.794 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.274      | 6.274      | 6.274      |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031928   | 0.031928   | 0.031928   |   0.0 |  0.49
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.14237    | 0.14237    | 0.14237    |   0.0 |  2.20
Other   |            | 0.01186    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335828 ave 335828 max 335828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335828
Ave neighs/atom = 167.914
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 = 272.71732656789, Press = 5.3779130301858
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12618.161   -12618.161   -12688.021   -12688.021    270.36604    270.36604    31678.405    31678.405   -2229.8942   -2229.8942 
   17000    -12618.84    -12618.84   -12689.755   -12689.755    274.44902    274.44902    31641.963    31641.963    638.85807    638.85807 
Loop time of 7.01082 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.324 ns/day, 1.947 hours/ns, 142.637 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7998     | 6.7998     | 6.7998     |   0.0 | 96.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05181    | 0.05181    | 0.05181    |   0.0 |  0.74
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.12728    | 0.12728    | 0.12728    |   0.0 |  1.82
Other   |            | 0.03189    |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335394 ave 335394 max 335394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335394
Ave neighs/atom = 167.697
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 = 272.887339040425, Press = 1.42017077489453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -12618.84    -12618.84   -12689.755   -12689.755    274.44902    274.44902    31641.963    31641.963    638.85807    638.85807 
   18000       -12617       -12617   -12688.766   -12688.766    277.74058    277.74058    31659.247    31659.247   -928.92848   -928.92848 
Loop time of 7.26066 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.900 ns/day, 2.017 hours/ns, 137.729 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0728     | 7.0728     | 7.0728     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052063   | 0.052063   | 0.052063   |   0.0 |  0.72
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12397    | 0.12397    | 0.12397    |   0.0 |  1.71
Other   |            | 0.01179    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335704 ave 335704 max 335704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335704
Ave neighs/atom = 167.852
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 = 272.933985156582, Press = 4.76485964044542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000       -12617       -12617   -12688.766   -12688.766    277.74058    277.74058    31659.247    31659.247   -928.92848   -928.92848 
   19000   -12618.948   -12618.948    -12689.31    -12689.31    272.30932    272.30932    31649.988    31649.988    45.681282    45.681282 
Loop time of 5.76883 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.977 ns/day, 1.602 hours/ns, 173.345 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6235     | 5.6235     | 5.6235     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031779   | 0.031779   | 0.031779   |   0.0 |  0.55
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.10172    | 0.10172    | 0.10172    |   0.0 |  1.76
Other   |            | 0.01177    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335866 ave 335866 max 335866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335866
Ave neighs/atom = 167.933
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 = 273.090527382425, Press = 2.10432771542899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12618.948   -12618.948    -12689.31    -12689.31    272.30932    272.30932    31649.988    31649.988    45.681282    45.681282 
   20000   -12615.053   -12615.053   -12688.197   -12688.197    283.07395    283.07395    31650.055    31650.055    54.320514    54.320514 
Loop time of 6.54168 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.208 ns/day, 1.817 hours/ns, 152.866 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.3167     | 6.3167     | 6.3167     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031741   | 0.031741   | 0.031741   |   0.0 |  0.49
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18143    | 0.18143    | 0.18143    |   0.0 |  2.77
Other   |            | 0.0118     |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335696 ave 335696 max 335696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335696
Ave neighs/atom = 167.848
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 = 273.185528268942, Press = 3.53541583244743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12615.053   -12615.053   -12688.197   -12688.197    283.07395    283.07395    31650.055    31650.055    54.320514    54.320514 
   21000   -12620.487   -12620.487   -12689.455   -12689.455    266.91089    266.91089    31661.491    31661.491   -1105.3648   -1105.3648 
Loop time of 8.08595 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.685 ns/day, 2.246 hours/ns, 123.671 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8393     | 7.8393     | 7.8393     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092001   | 0.092001   | 0.092001   |   0.0 |  1.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14271    | 0.14271    | 0.14271    |   0.0 |  1.76
Other   |            | 0.01195    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335878 ave 335878 max 335878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335878
Ave neighs/atom = 167.939
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 = 273.171939937766, Press = 4.05745196653983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12620.487   -12620.487   -12689.455   -12689.455    266.91089    266.91089    31661.491    31661.491   -1105.3648   -1105.3648 
   22000   -12618.515   -12618.515   -12689.936   -12689.936    276.40843    276.40843    31632.858    31632.858    1161.0374    1161.0374 
Loop time of 6.94815 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.435 ns/day, 1.930 hours/ns, 143.923 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7718     | 6.7718     | 6.7718     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051894   | 0.051894   | 0.051894   |   0.0 |  0.75
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.11262    | 0.11262    | 0.11262    |   0.0 |  1.62
Other   |            | 0.01183    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  335532 ave 335532 max 335532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335532
Ave neighs/atom = 167.766
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
31650.6374076766

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0