# 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 3.615000367164612*${_u_distance}
variable latticeconst_converted equal 3.615000367164612*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500036716461
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000494003 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6477695707    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6477695707/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6477695707/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6477695707/(1*1*${_u_distance})
variable      V0_metal equal 47241.6477695707/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6477695707*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6477695707 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.42745
  ghost atom cutoff = 6.42745
  binsize = 3.21373, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.42745
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13941.078   -13941.078   -14071.934   -14071.934       253.15       253.15    47241.648    47241.648     2958.821     2958.821 
    1000   -13800.876   -13800.876   -13936.849   -13936.849    263.04985    263.04985    47958.266    47958.266    110.68789    110.68789 
Loop time of 14.185 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.091 ns/day, 3.940 hours/ns, 70.497 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.722     | 13.722     | 13.722     |   0.0 | 96.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098407   | 0.098407   | 0.098407   |   0.0 |  0.69
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.34533    | 0.34533    | 0.34533    |   0.0 |  2.43
Other   |            | 0.0195     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13800.876   -13800.876   -13936.849   -13936.849    263.04985    263.04985    47958.266    47958.266    110.68789    110.68789 
    2000   -13812.229   -13812.229   -13942.639   -13942.639     252.2875     252.2875    47969.291    47969.291   -1089.1511   -1089.1511 
Loop time of 14.6695 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.890 ns/day, 4.075 hours/ns, 68.168 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.134     | 14.134     | 14.134     |   0.0 | 96.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058612   | 0.058612   | 0.058612   |   0.0 |  0.40
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.4569     | 0.4569     | 0.4569     |   0.0 |  3.11
Other   |            | 0.01964    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341194 ave 341194 max 341194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341194
Ave neighs/atom = 85.2985
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13812.229   -13812.229   -13942.639   -13942.639     252.2875     252.2875    47969.291    47969.291   -1089.1511   -1089.1511 
    3000   -13809.329   -13809.329   -13935.838   -13935.838    244.74118    244.74118     47904.77     47904.77     2052.879     2052.879 
Loop time of 14.0322 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.157 ns/day, 3.898 hours/ns, 71.265 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.578     | 13.578     | 13.578     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078675   | 0.078675   | 0.078675   |   0.0 |  0.56
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.3162     | 0.3162     | 0.3162     |   0.0 |  2.25
Other   |            | 0.05959    |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341368 ave 341368 max 341368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341368
Ave neighs/atom = 85.342
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13809.329   -13809.329   -13935.838   -13935.838    244.74118    244.74118     47904.77     47904.77     2052.879     2052.879 
    4000   -13810.439   -13810.439   -13936.496   -13936.496    243.86604    243.86604    47966.468    47966.468    16.889122    16.889122 
Loop time of 14.5054 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.956 ns/day, 4.029 hours/ns, 68.940 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.17      | 14.17      | 14.17      |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078783   | 0.078783   | 0.078783   |   0.0 |  0.54
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.21703    | 0.21703    | 0.21703    |   0.0 |  1.50
Other   |            | 0.03953    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341316 ave 341316 max 341316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341316
Ave neighs/atom = 85.329
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13810.439   -13810.439   -13936.496   -13936.496    243.86604    243.86604    47966.468    47966.468    16.889122    16.889122 
    5000    -13810.28    -13810.28   -13938.171   -13938.171    247.41461    247.41461    47946.544    47946.544    488.04586    488.04586 
Loop time of 13.8584 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.234 ns/day, 3.850 hours/ns, 72.158 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.238     | 13.238     | 13.238     |   0.0 | 95.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10196    | 0.10196    | 0.10196    |   0.0 |  0.74
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4988     | 0.4988     | 0.4988     |   0.0 |  3.60
Other   |            | 0.01984    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341210 ave 341210 max 341210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341210
Ave neighs/atom = 85.3025
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 = 255.85278335167, Press = -292.203403635167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13810.28    -13810.28   -13938.171   -13938.171    247.41461    247.41461    47946.544    47946.544    488.04586    488.04586 
    6000   -13809.201   -13809.201    -13938.97    -13938.97    251.04687    251.04687    47917.228    47917.228    1102.0355    1102.0355 
Loop time of 14.1892 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.089 ns/day, 3.941 hours/ns, 70.476 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.719     | 13.719     | 13.719     |   0.0 | 96.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058497   | 0.058497   | 0.058497   |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39248    | 0.39248    | 0.39248    |   0.0 |  2.77
Other   |            | 0.0194     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341218 ave 341218 max 341218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341218
Ave neighs/atom = 85.3045
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.797522517876, Press = -34.2803888806379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13809.201   -13809.201    -13938.97    -13938.97    251.04687    251.04687    47917.228    47917.228    1102.0355    1102.0355 
    7000    -13811.03    -13811.03   -13943.064   -13943.064    255.42826    255.42826    47906.995    47906.995    1050.5936    1050.5936 
Loop time of 12.8599 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.719 ns/day, 3.572 hours/ns, 77.761 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.513     | 12.513     | 12.513     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087962   | 0.087962   | 0.087962   |   0.0 |  0.68
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23986    | 0.23986    | 0.23986    |   0.0 |  1.87
Other   |            | 0.01913    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341270 ave 341270 max 341270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341270
Ave neighs/atom = 85.3175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.213005692027, Press = -11.4479528143145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13811.03    -13811.03   -13943.064   -13943.064    255.42826    255.42826    47906.995    47906.995    1050.5936    1050.5936 
    8000   -13807.314   -13807.314     -13940.1     -13940.1    256.88315    256.88315    47971.212    47971.212   -696.36356   -696.36356 
Loop time of 12.4976 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.913 ns/day, 3.472 hours/ns, 80.016 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.052     | 12.052     | 12.052     |   0.0 | 96.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098509   | 0.098509   | 0.098509   |   0.0 |  0.79
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.30719    | 0.30719    | 0.30719    |   0.0 |  2.46
Other   |            | 0.0396     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341440 ave 341440 max 341440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341440
Ave neighs/atom = 85.36
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.069093542559, Press = -0.776122178513995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13807.314   -13807.314     -13940.1     -13940.1    256.88315    256.88315    47971.212    47971.212   -696.36356   -696.36356 
    9000   -13811.297   -13811.297   -13941.015   -13941.015     250.9466     250.9466    47950.755    47950.755    -26.03876    -26.03876 
Loop time of 13.139 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.576 ns/day, 3.650 hours/ns, 76.109 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.78      | 12.78      | 12.78      |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038324   | 0.038324   | 0.038324   |   0.0 |  0.29
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.28087    | 0.28087    | 0.28087    |   0.0 |  2.14
Other   |            | 0.03937    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341344 ave 341344 max 341344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341344
Ave neighs/atom = 85.336
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.272919782629, Press = -12.6694347801585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13811.297   -13811.297   -13941.015   -13941.015     250.9466     250.9466    47950.755    47950.755    -26.03876    -26.03876 
   10000   -13808.866   -13808.866   -13942.686   -13942.686    258.88322    258.88322     47931.39     47931.39     472.1968     472.1968 
Loop time of 14.2931 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.045 ns/day, 3.970 hours/ns, 69.964 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.893     | 13.893     | 13.893     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078226   | 0.078226   | 0.078226   |   0.0 |  0.55
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.28198    | 0.28198    | 0.28198    |   0.0 |  1.97
Other   |            | 0.03958    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341296 ave 341296 max 341296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341296
Ave neighs/atom = 85.324
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.057710919455, Press = 1.70150501978494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13808.866   -13808.866   -13942.686   -13942.686    258.88322    258.88322     47931.39     47931.39     472.1968     472.1968 
   11000    -13811.22    -13811.22   -13940.741   -13940.741    250.56726    250.56726     47922.12     47922.12    938.91148    938.91148 
Loop time of 13.5554 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.374 ns/day, 3.765 hours/ns, 73.771 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.177     | 13.177     | 13.177     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057981   | 0.057981   | 0.057981   |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2808     | 0.2808     | 0.2808     |   0.0 |  2.07
Other   |            | 0.03938    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341380 ave 341380 max 341380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341380
Ave neighs/atom = 85.345
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.057451831076, Press = -2.04551626270446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13811.22    -13811.22   -13940.741   -13940.741    250.56726    250.56726     47922.12     47922.12    938.91148    938.91148 
   12000   -13802.049   -13802.049   -13936.892   -13936.892    260.86242    260.86242    47948.792    47948.792    555.20226    555.20226 
Loop time of 13.9762 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.182 ns/day, 3.882 hours/ns, 71.550 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.604     | 13.604     | 13.604     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038925   | 0.038925   | 0.038925   |   0.0 |  0.28
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29361    | 0.29361    | 0.29361    |   0.0 |  2.10
Other   |            | 0.03981    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341270 ave 341270 max 341270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341270
Ave neighs/atom = 85.3175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.32445249558, Press = 4.95862503254016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13802.049   -13802.049   -13936.892   -13936.892    260.86242    260.86242    47948.792    47948.792    555.20226    555.20226 
   13000   -13810.731   -13810.731   -13941.427   -13941.427    252.84028    252.84028    47976.464    47976.464    -1191.917    -1191.917 
Loop time of 13.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.235 ns/day, 3.849 hours/ns, 72.161 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.197     | 13.197     | 13.197     |   0.0 | 95.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11881    | 0.11881    | 0.11881    |   0.0 |  0.86
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50283    | 0.50283    | 0.50283    |   0.0 |  3.63
Other   |            | 0.03953    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341220 ave 341220 max 341220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341220
Ave neighs/atom = 85.305
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.408947251897, Press = -5.00619399697746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13810.731   -13810.731   -13941.427   -13941.427    252.84028    252.84028    47976.464    47976.464    -1191.917    -1191.917 
   14000   -13806.623   -13806.623   -13937.696   -13937.696    253.56915    253.56915     47925.32     47925.32    1115.7427    1115.7427 
Loop time of 13.6188 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.344 ns/day, 3.783 hours/ns, 73.428 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.23      | 13.23      | 13.23      |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058406   | 0.058406   | 0.058406   |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29103    | 0.29103    | 0.29103    |   0.0 |  2.14
Other   |            | 0.0395     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341330 ave 341330 max 341330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341330
Ave neighs/atom = 85.3325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.489434948076, Press = -4.46773604789226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13806.623   -13806.623   -13937.696   -13937.696    253.56915    253.56915     47925.32     47925.32    1115.7427    1115.7427 
   15000   -13810.082   -13810.082   -13941.485   -13941.485    254.20931    254.20931    47936.218    47936.218    319.46149    319.46149 
Loop time of 13.6925 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.310 ns/day, 3.803 hours/ns, 73.033 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.252     | 13.252     | 13.252     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078562   | 0.078562   | 0.078562   |   0.0 |  0.57
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.32218    | 0.32218    | 0.32218    |   0.0 |  2.35
Other   |            | 0.03956    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341260 ave 341260 max 341260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341260
Ave neighs/atom = 85.315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.441227324211, Press = 3.575246924795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13810.082   -13810.082   -13941.485   -13941.485    254.20931    254.20931    47936.218    47936.218    319.46149    319.46149 
   16000   -13802.609   -13802.609   -13935.623   -13935.623    257.32525    257.32525    48005.505    48005.505   -1093.1587   -1093.1587 
Loop time of 15.413 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.606 ns/day, 4.281 hours/ns, 64.880 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.011     | 15.011     | 15.011     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059257   | 0.059257   | 0.059257   |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30279    | 0.30279    | 0.30279    |   0.0 |  1.96
Other   |            | 0.03953    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341354 ave 341354 max 341354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341354
Ave neighs/atom = 85.3385
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.570367964252, Press = -1.98767078655878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13802.609   -13802.609   -13935.623   -13935.623    257.32525    257.32525    48005.505    48005.505   -1093.1587   -1093.1587 
   17000    -13810.67    -13810.67   -13939.536   -13939.536    249.30085    249.30085    47973.144    47973.144   -518.66669   -518.66669 
Loop time of 16.109 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.363 ns/day, 4.475 hours/ns, 62.077 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.62      | 15.62      | 15.62      |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068703   | 0.068703   | 0.068703   |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36136    | 0.36136    | 0.36136    |   0.0 |  2.24
Other   |            | 0.0594     |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341028 ave 341028 max 341028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341028
Ave neighs/atom = 85.257
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.575453668201, Press = -3.17771948578316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13810.67    -13810.67   -13939.536   -13939.536    249.30085    249.30085    47973.144    47973.144   -518.66669   -518.66669 
   18000   -13809.972   -13809.972   -13941.022   -13941.022    253.52447    253.52447    47925.706    47925.706    975.33559    975.33559 
Loop time of 15.2481 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.666 ns/day, 4.236 hours/ns, 65.582 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.788     | 14.788     | 14.788     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078755   | 0.078755   | 0.078755   |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34183    | 0.34183    | 0.34183    |   0.0 |  2.24
Other   |            | 0.03959    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341262 ave 341262 max 341262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341262
Ave neighs/atom = 85.3155
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.544673604385, Press = -0.132464683474993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13809.972   -13809.972   -13941.022   -13941.022    253.52447    253.52447    47925.706    47925.706    975.33559    975.33559 
   19000    -13807.14    -13807.14   -13939.072   -13939.072    255.23084    255.23084    47969.527    47969.527   -392.57049   -392.57049 
Loop time of 14.7448 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.860 ns/day, 4.096 hours/ns, 67.820 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.265     | 14.265     | 14.265     |   0.0 | 96.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078902   | 0.078902   | 0.078902   |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34163    | 0.34163    | 0.34163    |   0.0 |  2.32
Other   |            | 0.05968    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341300 ave 341300 max 341300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341300
Ave neighs/atom = 85.325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.427303356468, Press = 1.53820046716657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13807.14    -13807.14   -13939.072   -13939.072    255.23084    255.23084    47969.527    47969.527   -392.57049   -392.57049 
   20000   -13811.961   -13811.961   -13940.603   -13940.603    248.86698    248.86698    47957.721    47957.721   -269.24664   -269.24664 
Loop time of 14.8092 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.834 ns/day, 4.114 hours/ns, 67.526 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.277     | 14.277     | 14.277     |   0.0 | 96.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079251   | 0.079251   | 0.079251   |   0.0 |  0.54
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39332    | 0.39332    | 0.39332    |   0.0 |  2.66
Other   |            | 0.05988    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341148 ave 341148 max 341148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341148
Ave neighs/atom = 85.287
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.413295827092, Press = -1.20386314672859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13811.961   -13811.961   -13940.603   -13940.603    248.86698    248.86698    47957.721    47957.721   -269.24664   -269.24664 
   21000   -13808.431   -13808.431   -13940.451   -13940.451    255.40256    255.40256    47979.083    47979.083   -700.05053   -700.05053 
Loop time of 14.2161 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.078 ns/day, 3.949 hours/ns, 70.343 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.775     | 13.775     | 13.775     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11886    | 0.11886    | 0.11886    |   0.0 |  0.84
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.2826     | 0.2826     | 0.2826     |   0.0 |  1.99
Other   |            | 0.03948    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341236 ave 341236 max 341236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341236
Ave neighs/atom = 85.309
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.287574700824, Press = -1.0058092395758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13808.431   -13808.431   -13940.451   -13940.451    255.40256    255.40256    47979.083    47979.083   -700.05053   -700.05053 
   22000   -13812.621   -13812.621    -13941.92    -13941.92    250.13824    250.13824    47990.214    47990.214   -1260.6832   -1260.6832 
Loop time of 14.8309 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.826 ns/day, 4.120 hours/ns, 67.427 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.191     | 14.191     | 14.191     |   0.0 | 95.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11875    | 0.11875    | 0.11875    |   0.0 |  0.80
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46197    | 0.46197    | 0.46197    |   0.0 |  3.11
Other   |            | 0.05946    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341304 ave 341304 max 341304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341304
Ave neighs/atom = 85.326
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.257919559515, Press = -2.43277366424312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13812.621   -13812.621    -13941.92    -13941.92    250.13824    250.13824    47990.214    47990.214   -1260.6832   -1260.6832 
   23000   -13809.161   -13809.161   -13940.477   -13940.477     254.0381     254.0381    47940.695    47940.695     414.3279     414.3279 
Loop time of 15.1447 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.705 ns/day, 4.207 hours/ns, 66.030 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.543     | 14.543     | 14.543     |   0.0 | 96.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059422   | 0.059422   | 0.059422   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52283    | 0.52283    | 0.52283    |   0.0 |  3.45
Other   |            | 0.01989    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341270 ave 341270 max 341270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341270
Ave neighs/atom = 85.3175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.265942598834, Press = -2.23304719265453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13809.161   -13809.161   -13940.477   -13940.477     254.0381     254.0381    47940.695    47940.695     414.3279     414.3279 
   24000   -13811.513   -13811.513   -13941.467   -13941.467    251.40521    251.40521     47947.22     47947.22   -78.635503   -78.635503 
Loop time of 13.975 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.182 ns/day, 3.882 hours/ns, 71.556 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.573     | 13.573     | 13.573     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079225   | 0.079225   | 0.079225   |   0.0 |  0.57
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.30314    | 0.30314    | 0.30314    |   0.0 |  2.17
Other   |            | 0.01977    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341218 ave 341218 max 341218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341218
Ave neighs/atom = 85.3045
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.212497853025, Press = -0.949748488747412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13811.513   -13811.513   -13941.467   -13941.467    251.40521    251.40521     47947.22     47947.22   -78.635503   -78.635503 
   25000   -13806.815   -13806.815   -13938.747   -13938.747    255.23252    255.23252    47945.008    47945.008    504.86057    504.86057 
Loop time of 13.8083 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.257 ns/day, 3.836 hours/ns, 72.420 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.21      | 13.21      | 13.21      |   0.0 | 95.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1192     | 0.1192     | 0.1192     |   0.0 |  0.86
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43907    | 0.43907    | 0.43907    |   0.0 |  3.18
Other   |            | 0.03976    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341378 ave 341378 max 341378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341378
Ave neighs/atom = 85.3445
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47951.2257421734

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0