# 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 = 0.000247002 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_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 11.8268 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.305 ns/day, 3.285 hours/ns, 84.554 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.511     | 11.511     | 11.511     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052541   | 0.052541   | 0.052541   |   0.0 |  0.44
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.25087    | 0.25087    | 0.25087    |   0.0 |  2.12
Other   |            | 0.01194    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 11.9965 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.202 ns/day, 3.332 hours/ns, 83.357 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.711     | 11.711     | 11.711     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092686   | 0.092686   | 0.092686   |   0.0 |  0.77
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.18087    | 0.18087    | 0.18087    |   0.0 |  1.51
Other   |            | 0.01185    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 12.102 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.139 ns/day, 3.362 hours/ns, 82.631 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.822     | 11.822     | 11.822     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072702   | 0.072702   | 0.072702   |   0.0 |  0.60
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.17434    | 0.17434    | 0.17434    |   0.0 |  1.44
Other   |            | 0.03313    |            |       |  0.27

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 11.5978 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.450 ns/day, 3.222 hours/ns, 86.223 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.336     | 11.336     | 11.336     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088095   | 0.088095   | 0.088095   |   0.0 |  0.76
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.14205    | 0.14205    | 0.14205    |   0.0 |  1.22
Other   |            | 0.03194    |            |       |  0.28

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 12.5483 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.885 ns/day, 3.486 hours/ns, 79.692 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.222     | 12.222     | 12.222     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072298   | 0.072298   | 0.072298   |   0.0 |  0.58
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.22178    | 0.22178    | 0.22178    |   0.0 |  1.77
Other   |            | 0.0319     |            |       |  0.25

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 12.0398 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.176 ns/day, 3.344 hours/ns, 83.058 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.611     | 11.611     | 11.611     |   0.0 | 96.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11225    | 0.11225    | 0.11225    |   0.0 |  0.93
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28497    | 0.28497    | 0.28497    |   0.0 |  2.37
Other   |            | 0.03191    |            |       |  0.27

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 12.2361 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.061 ns/day, 3.399 hours/ns, 81.725 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.876     | 11.876     | 11.876     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093139   | 0.093139   | 0.093139   |   0.0 |  0.76
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19454    | 0.19454    | 0.19454    |   0.0 |  1.59
Other   |            | 0.07197    |            |       |  0.59

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 14.2279 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.073 ns/day, 3.952 hours/ns, 70.284 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.778     | 13.778     | 13.778     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13317    | 0.13317    | 0.13317    |   0.0 |  0.94
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.26479    | 0.26479    | 0.26479    |   0.0 |  1.86
Other   |            | 0.0519     |            |       |  0.36

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 14.0392 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.154 ns/day, 3.900 hours/ns, 71.229 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.771     | 13.771     | 13.771     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072674   | 0.072674   | 0.072674   |   0.0 |  0.52
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1839     | 0.1839     | 0.1839     |   0.0 |  1.31
Other   |            | 0.01185    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 14.5004 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.958 ns/day, 4.028 hours/ns, 68.964 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.193     | 14.193     | 14.193     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092632   | 0.092632   | 0.092632   |   0.0 |  0.64
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20308    | 0.20308    | 0.20308    |   0.0 |  1.40
Other   |            | 0.01182    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 14.2955 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.044 ns/day, 3.971 hours/ns, 69.952 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.967     | 13.967     | 13.967     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092337   | 0.092337   | 0.092337   |   0.0 |  0.65
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22471    | 0.22471    | 0.22471    |   0.0 |  1.57
Other   |            | 0.01192    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 14.1395 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.111 ns/day, 3.928 hours/ns, 70.724 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.779     | 13.779     | 13.779     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12444    | 0.12444    | 0.12444    |   0.0 |  0.88
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.20373    | 0.20373    | 0.20373    |   0.0 |  1.44
Other   |            | 0.03199    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 13.7846 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.268 ns/day, 3.829 hours/ns, 72.544 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.317     | 13.317     | 13.317     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21272    | 0.21272    | 0.21272    |   0.0 |  1.54
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20297    | 0.20297    | 0.20297    |   0.0 |  1.47
Other   |            | 0.05182    |            |       |  0.38

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 14.3835 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.007 ns/day, 3.995 hours/ns, 69.524 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.974     | 13.974     | 13.974     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093159   | 0.093159   | 0.093159   |   0.0 |  0.65
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30456    | 0.30456    | 0.30456    |   0.0 |  2.12
Other   |            | 0.0119     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 13.5608 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.371 ns/day, 3.767 hours/ns, 73.742 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.173     | 13.173     | 13.173     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072288   | 0.072288   | 0.072288   |   0.0 |  0.53
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.2841     | 0.2841     | 0.2841     |   0.0 |  2.10
Other   |            | 0.03178    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 14.141 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.110 ns/day, 3.928 hours/ns, 70.717 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.683     | 13.683     | 13.683     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13256    | 0.13256    | 0.13256    |   0.0 |  0.94
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.27351    | 0.27351    | 0.27351    |   0.0 |  1.93
Other   |            | 0.05194    |            |       |  0.37

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 13.0471 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.622 ns/day, 3.624 hours/ns, 76.645 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.568     | 12.568     | 12.568     |   0.0 | 96.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072344   | 0.072344   | 0.072344   |   0.0 |  0.55
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.36103    | 0.36103    | 0.36103    |   0.0 |  2.77
Other   |            | 0.04548    |            |       |  0.35

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 13.8029 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.260 ns/day, 3.834 hours/ns, 72.448 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.366     | 13.366     | 13.366     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072655   | 0.072655   | 0.072655   |   0.0 |  0.53
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.31973    | 0.31973    | 0.31973    |   0.0 |  2.32
Other   |            | 0.04473    |            |       |  0.32

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 13.9606 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.189 ns/day, 3.878 hours/ns, 71.630 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.651     | 13.651     | 13.651     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072843   | 0.072843   | 0.072843   |   0.0 |  0.52
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18449    | 0.18449    | 0.18449    |   0.0 |  1.32
Other   |            | 0.05207    |            |       |  0.37

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 13.1676 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.562 ns/day, 3.658 hours/ns, 75.944 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.737     | 12.737     | 12.737     |   0.0 | 96.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17254    | 0.17254    | 0.17254    |   0.0 |  1.31
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22637    | 0.22637    | 0.22637    |   0.0 |  1.72
Other   |            | 0.03188    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 13.1018 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.594 ns/day, 3.639 hours/ns, 76.325 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.814     | 12.814     | 12.814     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05203    | 0.05203    | 0.05203    |   0.0 |  0.40
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20375    | 0.20375    | 0.20375    |   0.0 |  1.56
Other   |            | 0.03177    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 13.7765 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.272 ns/day, 3.827 hours/ns, 72.587 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.548     | 13.548     | 13.548     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052576   | 0.052576   | 0.052576   |   0.0 |  0.38
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.16392    | 0.16392    | 0.16392    |   0.0 |  1.19
Other   |            | 0.0119     |            |       |  0.09

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