# 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 4.089642539620402*${_u_distance}
variable latticeconst_converted equal 4.089642539620402*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0896425396204
Lattice spacing in x,y,z = 4.08964 4.08964 4.08964
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8964 40.8964 40.8964)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0204031 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ag__MO_505250810900_000
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68399.9916688615    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*1*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68399.9916688615*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68399.9916688615 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 = 8.46629
  ghost atom cutoff = 8.46629
  binsize = 4.23315, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.46629
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11258.804   -11258.804   -11399.998   -11399.998       273.15       273.15    68399.992    68399.992    2204.8959    2204.8959 
    1000   -11099.312   -11099.312   -11245.554   -11245.554    282.91424    282.91424    69807.438    69807.438    131.58586    131.58586 
Loop time of 32.2267 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.681 ns/day, 8.952 hours/ns, 31.030 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    | 31.443     | 31.443     | 31.443     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22242    | 0.22242    | 0.22242    |   0.0 |  0.69
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.48956    | 0.48956    | 0.48956    |   0.0 |  1.52
Other   |            | 0.07146    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11099.312   -11099.312   -11245.554   -11245.554    282.91424    282.91424    69807.438    69807.438    131.58586    131.58586 
    2000   -11118.136   -11118.136   -11256.558   -11256.558     267.7879     267.7879     69723.39     69723.39   -81.505308   -81.505308 
Loop time of 33.4969 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.579 ns/day, 9.305 hours/ns, 29.854 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.854     | 32.854     | 32.854     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22352    | 0.22352    | 0.22352    |   0.0 |  0.67
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.39788    | 0.39788    | 0.39788    |   0.0 |  1.19
Other   |            | 0.02152    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8159 ave 8159 max 8159 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:  562508 ave 562508 max 562508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562508
Ave neighs/atom = 140.627
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11118.136   -11118.136   -11256.558   -11256.558     267.7879     267.7879     69723.39     69723.39   -81.505308   -81.505308 
    3000   -11106.718   -11106.718   -11248.696   -11248.696    274.66735    274.66735     69721.73     69721.73    865.22664    865.22664 
Loop time of 32.4348 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.664 ns/day, 9.010 hours/ns, 30.831 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.803     | 31.803     | 31.803     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09152    | 0.09152    | 0.09152    |   0.0 |  0.28
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.45874    | 0.45874    | 0.45874    |   0.0 |  1.41
Other   |            | 0.08111    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8172 ave 8172 max 8172 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:  561864 ave 561864 max 561864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561864
Ave neighs/atom = 140.466
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11106.718   -11106.718   -11248.696   -11248.696    274.66735    274.66735     69721.73     69721.73    865.22664    865.22664 
    4000   -11115.603   -11115.603   -11256.056   -11256.056    271.71628    271.71628    69674.363    69674.363    712.05524    712.05524 
Loop time of 29.6004 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.919 ns/day, 8.222 hours/ns, 33.783 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.954     | 28.954     | 28.954     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15146    | 0.15146    | 0.15146    |   0.0 |  0.51
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.41254    | 0.41254    | 0.41254    |   0.0 |  1.39
Other   |            | 0.08212    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8177 ave 8177 max 8177 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:  562114 ave 562114 max 562114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562114
Ave neighs/atom = 140.529
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11115.603   -11115.603   -11256.056   -11256.056    271.71628    271.71628    69674.363    69674.363    712.05524    712.05524 
    5000   -11107.437   -11107.437   -11250.802   -11250.802    277.34912    277.34912    69771.162    69771.162   -60.679952   -60.679952 
Loop time of 32.654 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.646 ns/day, 9.071 hours/ns, 30.624 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.944     | 31.944     | 31.944     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091393   | 0.091393   | 0.091393   |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.55764    | 0.55764    | 0.55764    |   0.0 |  1.71
Other   |            | 0.06133    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 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:  562022 ave 562022 max 562022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562022
Ave neighs/atom = 140.506
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 = 275.151265584657, Press = 46.2925963733528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11107.437   -11107.437   -11250.802   -11250.802    277.34912    277.34912    69771.162    69771.162   -60.679952   -60.679952 
    6000   -11115.032   -11115.032   -11254.979   -11254.979    270.73755    270.73755    69753.325    69753.325   -386.57734   -386.57734 
Loop time of 30.0516 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.875 ns/day, 8.348 hours/ns, 33.276 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.385     | 29.385     | 29.385     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091724   | 0.091724   | 0.091724   |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.51359    | 0.51359    | 0.51359    |   0.0 |  1.71
Other   |            | 0.06122    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  561954 ave 561954 max 561954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561954
Ave neighs/atom = 140.488
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 = 273.743727067056, Press = -17.2435699541409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11115.032   -11115.032   -11254.979   -11254.979    270.73755    270.73755    69753.325    69753.325   -386.57734   -386.57734 
    7000   -11108.827   -11108.827    -11252.61    -11252.61    278.15862    278.15862    69755.231    69755.231    6.7990692    6.7990692 
Loop time of 29.7746 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.902 ns/day, 8.271 hours/ns, 33.586 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.309     | 29.309     | 29.309     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081416   | 0.081416   | 0.081416   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34305    | 0.34305    | 0.34305    |   0.0 |  1.15
Other   |            | 0.04134    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 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:  561720 ave 561720 max 561720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561720
Ave neighs/atom = 140.43
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 = 273.194385858558, Press = -12.1249518265622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11108.827   -11108.827    -11252.61    -11252.61    278.15862    278.15862    69755.231    69755.231    6.7990692    6.7990692 
    8000   -11113.165   -11113.165   -11253.204   -11253.204    270.91552    270.91552    69703.689    69703.689    601.08058    601.08058 
Loop time of 32.0653 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.695 ns/day, 8.907 hours/ns, 31.186 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.388     | 31.388     | 31.388     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16268    | 0.16268    | 0.16268    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43322    | 0.43322    | 0.43322    |   0.0 |  1.35
Other   |            | 0.08174    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8178 ave 8178 max 8178 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:  562062 ave 562062 max 562062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562062
Ave neighs/atom = 140.516
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 = 273.413146570922, Press = -12.3330157075898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11113.165   -11113.165   -11253.204   -11253.204    270.91552    270.91552    69703.689    69703.689    601.08058    601.08058 
    9000   -11110.391   -11110.391   -11251.487   -11251.487    272.95889    272.95889    69784.728    69784.728   -422.27679   -422.27679 
Loop time of 34.3785 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.513 ns/day, 9.550 hours/ns, 29.088 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.695     | 33.695     | 33.695     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16207    | 0.16207    | 0.16207    |   0.0 |  0.47
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.46034    | 0.46034    | 0.46034    |   0.0 |  1.34
Other   |            | 0.06099    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  561966 ave 561966 max 561966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561966
Ave neighs/atom = 140.492
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 = 273.418148347125, Press = -9.30927108377221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11110.391   -11110.391   -11251.487   -11251.487    272.95889    272.95889    69784.728    69784.728   -422.27679   -422.27679 
   10000   -11114.625   -11114.625   -11254.999   -11254.999    271.56373    271.56373    69733.804    69733.804   -97.236796   -97.236796 
Loop time of 34.751 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.486 ns/day, 9.653 hours/ns, 28.776 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.94      | 33.94      | 33.94      |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15437    | 0.15437    | 0.15437    |   0.0 |  0.44
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.5752     | 0.5752     | 0.5752     |   0.0 |  1.66
Other   |            | 0.08127    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8168 ave 8168 max 8168 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:  561772 ave 561772 max 561772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561772
Ave neighs/atom = 140.443
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 = 273.432081911573, Press = -1.55097611537998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11114.625   -11114.625   -11254.999   -11254.999    271.56373    271.56373    69733.804    69733.804   -97.236796   -97.236796 
   11000   -11108.672   -11108.672   -11250.693   -11250.693     274.7489     274.7489    69794.154    69794.154   -440.17553   -440.17553 
Loop time of 34.6885 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.491 ns/day, 9.636 hours/ns, 28.828 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.034     | 34.034     | 34.034     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19134    | 0.19134    | 0.19134    |   0.0 |  0.55
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4419     | 0.4419     | 0.4419     |   0.0 |  1.27
Other   |            | 0.02113    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 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:  561748 ave 561748 max 561748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561748
Ave neighs/atom = 140.437
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 = 273.281725985869, Press = -1.79160762875693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11108.672   -11108.672   -11250.693   -11250.693     274.7489     274.7489    69794.154    69794.154   -440.17553   -440.17553 
   12000   -11113.329   -11113.329   -11254.901   -11254.901    273.88092    273.88092    69722.648    69722.648    169.62874    169.62874 
Loop time of 34.8375 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.480 ns/day, 9.677 hours/ns, 28.705 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.117     | 34.117     | 34.117     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11236    | 0.11236    | 0.11236    |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.58579    | 0.58579    | 0.58579    |   0.0 |  1.68
Other   |            | 0.02191    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8163 ave 8163 max 8163 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:  561622 ave 561622 max 561622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561622
Ave neighs/atom = 140.405
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 = 273.447601980838, Press = -0.828918604654022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11113.329   -11113.329   -11254.901   -11254.901    273.88092    273.88092    69722.648    69722.648    169.62874    169.62874 
   13000   -11112.378   -11112.378   -11251.505   -11251.505    269.15168    269.15168    69765.432    69765.432   -143.21475   -143.21475 
Loop time of 34.7463 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.487 ns/day, 9.652 hours/ns, 28.780 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.15      | 34.15      | 34.15      |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1726     | 0.1726     | 0.1726     |   0.0 |  0.50
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.38178    | 0.38178    | 0.38178    |   0.0 |  1.10
Other   |            | 0.04153    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 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:  561932 ave 561932 max 561932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561932
Ave neighs/atom = 140.483
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 = 273.344820294828, Press = 1.78413140716454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11112.378   -11112.378   -11251.505   -11251.505    269.15168    269.15168    69765.432    69765.432   -143.21475   -143.21475 
   14000   -11111.167   -11111.167    -11252.75    -11252.75    273.90145    273.90145    69766.488    69766.488   -295.61296   -295.61296 
Loop time of 34.6308 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.495 ns/day, 9.620 hours/ns, 28.876 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.779     | 33.779     | 33.779     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24776    | 0.24776    | 0.24776    |   0.0 |  0.72
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.58311    | 0.58311    | 0.58311    |   0.0 |  1.68
Other   |            | 0.02115    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 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:  562088 ave 562088 max 562088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562088
Ave neighs/atom = 140.522
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 = 273.418841643215, Press = 1.81764661960089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11111.167   -11111.167    -11252.75    -11252.75    273.90145    273.90145    69766.488    69766.488   -295.61296   -295.61296 
   15000   -11112.625   -11112.625   -11252.014   -11252.014    269.65809    269.65809    69785.107    69785.107   -489.89692   -489.89692 
Loop time of 34.5615 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.500 ns/day, 9.600 hours/ns, 28.934 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.045     | 34.045     | 34.045     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091536   | 0.091536   | 0.091536   |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34316    | 0.34316    | 0.34316    |   0.0 |  0.99
Other   |            | 0.08141    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  561920 ave 561920 max 561920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561920
Ave neighs/atom = 140.48
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 = 273.438405346215, Press = 2.10482081673002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11112.625   -11112.625   -11252.014   -11252.014    269.65809    269.65809    69785.107    69785.107   -489.89692   -489.89692 
   16000   -11109.434   -11109.434   -11252.031   -11252.031    275.86365    275.86365    69745.907    69745.907    150.43959    150.43959 
Loop time of 34.7234 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.488 ns/day, 9.645 hours/ns, 28.799 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.139     | 34.139     | 34.139     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13195    | 0.13195    | 0.13195    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37104    | 0.37104    | 0.37104    |   0.0 |  1.07
Other   |            | 0.08144    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 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:  561832 ave 561832 max 561832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561832
Ave neighs/atom = 140.458
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 = 273.516743639787, Press = 1.7124085164566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11109.434   -11109.434   -11252.031   -11252.031    275.86365    275.86365    69745.907    69745.907    150.43959    150.43959 
   17000   -11115.189   -11115.189   -11255.981   -11255.981    272.37163    272.37163    69710.946    69710.946    114.77958    114.77958 
Loop time of 34.7749 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.485 ns/day, 9.660 hours/ns, 28.756 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.09      | 34.09      | 34.09      |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13202    | 0.13202    | 0.13202    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49217    | 0.49217    | 0.49217    |   0.0 |  1.42
Other   |            | 0.06109    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8177 ave 8177 max 8177 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:  561700 ave 561700 max 561700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561700
Ave neighs/atom = 140.425
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 = 273.380685391673, Press = -1.16079329936647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11115.189   -11115.189   -11255.981   -11255.981    272.37163    272.37163    69710.946    69710.946    114.77958    114.77958 
   18000   -11110.025   -11110.025   -11254.012   -11254.012    278.55275    278.55275    69799.889    69799.889   -861.10067   -861.10067 
Loop time of 34.9329 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.473 ns/day, 9.704 hours/ns, 28.626 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.322     | 34.322     | 34.322     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093868   | 0.093868   | 0.093868   |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47483    | 0.47483    | 0.47483    |   0.0 |  1.36
Other   |            | 0.04228    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8167 ave 8167 max 8167 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:  561676 ave 561676 max 561676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561676
Ave neighs/atom = 140.419
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 = 273.388320698878, Press = -1.35744281462483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11110.025   -11110.025   -11254.012   -11254.012    278.55275    278.55275    69799.889    69799.889   -861.10067   -861.10067 
   19000   -11117.337   -11117.337   -11256.779   -11256.779    269.76171    269.76171    69787.536    69787.536   -1014.0219   -1014.0219 
Loop time of 34.7475 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.487 ns/day, 9.652 hours/ns, 28.779 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.093     | 34.093     | 34.093     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12604    | 0.12604    | 0.12604    |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48785    | 0.48785    | 0.48785    |   0.0 |  1.40
Other   |            | 0.04106    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  561778 ave 561778 max 561778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561778
Ave neighs/atom = 140.445
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 = 273.320328425166, Press = -1.97814570259946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11117.337   -11117.337   -11256.779   -11256.779    269.76171    269.76171    69787.536    69787.536   -1014.0219   -1014.0219 
   20000   -11109.227   -11109.227    -11250.15    -11250.15    272.62386    272.62386    69794.795    69794.795   -385.76421   -385.76421 
Loop time of 34.8519 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.479 ns/day, 9.681 hours/ns, 28.693 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.236     | 34.236     | 34.236     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19202    | 0.19202    | 0.19202    |   0.0 |  0.55
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38215    | 0.38215    | 0.38215    |   0.0 |  1.10
Other   |            | 0.04129    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  561654 ave 561654 max 561654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561654
Ave neighs/atom = 140.413
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 = 273.212339396581, Press = -1.06770810953018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11109.227   -11109.227    -11250.15    -11250.15    272.62386    272.62386    69794.795    69794.795   -385.76421   -385.76421 
   21000    -11113.21    -11113.21   -11251.578   -11251.578    267.68326    267.68326    69891.015    69891.015   -1960.2027   -1960.2027 
Loop time of 34.6661 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.492 ns/day, 9.629 hours/ns, 28.847 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.915     | 33.915     | 33.915     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15165    | 0.15165    | 0.15165    |   0.0 |  0.44
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.51828    | 0.51828    | 0.51828    |   0.0 |  1.50
Other   |            | 0.08123    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8177 ave 8177 max 8177 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:  562014 ave 562014 max 562014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562014
Ave neighs/atom = 140.504
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 = 273.264045516299, Press = -1.46551120473587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -11113.21    -11113.21   -11251.578   -11251.578    267.68326    267.68326    69891.015    69891.015   -1960.2027   -1960.2027 
   22000   -11112.033   -11112.033    -11253.82    -11253.82    274.29645    274.29645    69775.849    69775.849   -528.84195   -528.84195 
Loop time of 34.1393 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.531 ns/day, 9.483 hours/ns, 29.292 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.509     | 33.509     | 33.509     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11026    | 0.11026    | 0.11026    |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4797     | 0.4797     | 0.4797     |   0.0 |  1.41
Other   |            | 0.04059    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 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:  561510 ave 561510 max 561510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561510
Ave neighs/atom = 140.377
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 = 273.255806695809, Press = 0.399706374006976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11112.033   -11112.033    -11253.82    -11253.82    274.29645    274.29645    69775.849    69775.849   -528.84195   -528.84195 
   23000   -11113.183   -11113.183   -11252.982   -11252.982    270.44999    270.44999    69739.416    69739.416    157.63313    157.63313 
Loop time of 34.0748 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.536 ns/day, 9.465 hours/ns, 29.347 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.46      | 33.46      | 33.46      |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13053    | 0.13053    | 0.13053    |   0.0 |  0.38
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.46332    | 0.46332    | 0.46332    |   0.0 |  1.36
Other   |            | 0.02111    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8174 ave 8174 max 8174 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:  561826 ave 561826 max 561826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561826
Ave neighs/atom = 140.457
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
69749.3158235853

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0