# 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 3.9200811892747867*${_u_distance}
variable latticeconst_converted equal 3.9200811892747867*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92008118927479
Lattice spacing in x,y,z = 3.92008 3.92008 3.92008
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2008 39.2008 39.2008)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000368118 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pt__MO_601539325066_000
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60240.0308381353    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0308381353/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0308381353/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0308381353/(1*1*${_u_distance})
variable      V0_metal equal 60240.0308381353/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60240.0308381353*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60240.0308381353 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 = 8.19819
  ghost atom cutoff = 8.19819
  binsize = 4.0991, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.19819
      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   -22949.131   -22949.131   -23079.988   -23079.988       253.15       253.15    60240.031    60240.031    2320.4238    2320.4238 
    1000   -22798.639   -22798.639   -22932.142   -22932.142    258.27128    258.27128    60800.754    60800.754    508.19374    508.19374 
Loop time of 22.9926 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.758 ns/day, 6.387 hours/ns, 43.492 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.538     | 22.538     | 22.538     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11285    | 0.11285    | 0.11285    |   0.0 |  0.49
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.28025    | 0.28025    | 0.28025    |   0.0 |  1.22
Other   |            | 0.06147    |            |       |  0.27

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   -22798.639   -22798.639   -22932.142   -22932.142    258.27128    258.27128    60800.754    60800.754    508.19374    508.19374 
    2000   -22815.642   -22815.642   -22938.732   -22938.732    238.12709    238.12709    60800.192    60800.192   -643.71668   -643.71668 
Loop time of 22.8996 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.773 ns/day, 6.361 hours/ns, 43.669 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.443     | 22.443     | 22.443     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093724   | 0.093724   | 0.093724   |   0.0 |  0.41
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.32142    | 0.32142    | 0.32142    |   0.0 |  1.40
Other   |            | 0.04147    |            |       |  0.18

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:  571186 ave 571186 max 571186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571186
Ave neighs/atom = 142.797
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   -22815.642   -22815.642   -22938.732   -22938.732    238.12709    238.12709    60800.192    60800.192   -643.71668   -643.71668 
    3000   -22806.236   -22806.236   -22940.381   -22940.381    259.51197    259.51197    60804.983    60804.983   -769.21934   -769.21934 
Loop time of 23.9583 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.606 ns/day, 6.655 hours/ns, 41.739 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.463     | 23.463     | 23.463     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093659   | 0.093659   | 0.093659   |   0.0 |  0.39
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.32029    | 0.32029    | 0.32029    |   0.0 |  1.34
Other   |            | 0.08171    |            |       |  0.34

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:  570204 ave 570204 max 570204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570204
Ave neighs/atom = 142.551
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   -22806.236   -22806.236   -22940.381   -22940.381    259.51197    259.51197    60804.983    60804.983   -769.21934   -769.21934 
    4000   -22814.368   -22814.368   -22942.825   -22942.825    248.50976    248.50976    60775.743    60775.743   -173.21139   -173.21139 
Loop time of 22.8849 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.775 ns/day, 6.357 hours/ns, 43.697 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.477     | 22.477     | 22.477     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094      | 0.094      | 0.094      |   0.0 |  0.41
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.29226    | 0.29226    | 0.29226    |   0.0 |  1.28
Other   |            | 0.02137    |            |       |  0.09

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:  570170 ave 570170 max 570170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570170
Ave neighs/atom = 142.542
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   -22814.368   -22814.368   -22942.825   -22942.825    248.50976    248.50976    60775.743    60775.743   -173.21139   -173.21139 
    5000   -22811.919   -22811.919   -22940.202   -22940.202     248.1727     248.1727    60786.214    60786.214   -181.74281   -181.74281 
Loop time of 20.1571 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.286 ns/day, 5.599 hours/ns, 49.610 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.66      | 19.66      | 19.66      |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15394    | 0.15394    | 0.15394    |   0.0 |  0.76
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28194    | 0.28194    | 0.28194    |   0.0 |  1.40
Other   |            | 0.06135    |            |       |  0.30

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:  569612 ave 569612 max 569612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569612
Ave neighs/atom = 142.403
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 = 249.569518853471, Press = -70.7164142972662
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   -22811.919   -22811.919   -22940.202   -22940.202     248.1727     248.1727    60786.214    60786.214   -181.74281   -181.74281 
    6000   -22811.084   -22811.084   -22942.007   -22942.007    253.27819    253.27819    60772.298    60772.298    62.040329    62.040329 
Loop time of 23.5973 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.661 ns/day, 6.555 hours/ns, 42.378 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.057     | 23.057     | 23.057     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10408    | 0.10408    | 0.10408    |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38511    | 0.38511    | 0.38511    |   0.0 |  1.63
Other   |            | 0.0514     |            |       |  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:  570408 ave 570408 max 570408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570408
Ave neighs/atom = 142.602
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.048539081296, Press = -22.4570969050639
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   -22811.084   -22811.084   -22942.007   -22942.007    253.27819    253.27819    60772.298    60772.298    62.040329    62.040329 
    7000    -22813.09    -22813.09   -22941.484   -22941.484    248.38626    248.38626    60738.542    60738.542      1800.03      1800.03 
Loop time of 25.3145 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.413 ns/day, 7.032 hours/ns, 39.503 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.811     | 24.811     | 24.811     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14406    | 0.14406    | 0.14406    |   0.0 |  0.57
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33797    | 0.33797    | 0.33797    |   0.0 |  1.34
Other   |            | 0.02152    |            |       |  0.09

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:  570204 ave 570204 max 570204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570204
Ave neighs/atom = 142.551
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 = 253.263779641859, Press = -3.07115859992371
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    -22813.09    -22813.09   -22941.484   -22941.484    248.38626    248.38626    60738.542    60738.542      1800.03      1800.03 
    8000   -22808.336   -22808.336   -22942.166   -22942.166    258.90373    258.90373    60767.055    60767.055     441.1709     441.1709 
Loop time of 24.9457 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.464 ns/day, 6.929 hours/ns, 40.087 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.463     | 24.463     | 24.463     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094028   | 0.094028   | 0.094028   |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3675     | 0.3675     | 0.3675     |   0.0 |  1.47
Other   |            | 0.02143    |            |       |  0.09

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:  570994 ave 570994 max 570994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570994
Ave neighs/atom = 142.749
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 = 253.271228074844, Press = 12.2109637584758
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   -22808.336   -22808.336   -22942.166   -22942.166    258.90373    258.90373    60767.055    60767.055     441.1709     441.1709 
    9000   -22817.804   -22817.804   -22944.143   -22944.143    244.41188    244.41188     60811.32     60811.32    -1804.004    -1804.004 
Loop time of 25.6503 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.368 ns/day, 7.125 hours/ns, 38.986 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.196     | 25.196     | 25.196     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10768    | 0.10768    | 0.10768    |   0.0 |  0.42
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28497    | 0.28497    | 0.28497    |   0.0 |  1.11
Other   |            | 0.06138    |            |       |  0.24

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:  570018 ave 570018 max 570018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570018
Ave neighs/atom = 142.505
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 = 252.952075116037, Press = -3.75000653395238
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   -22817.804   -22817.804   -22944.143   -22944.143    244.41188    244.41188     60811.32     60811.32    -1804.004    -1804.004 
   10000   -22808.955   -22808.955   -22937.232   -22937.232    248.16056    248.16056    60790.531    60790.531    146.53162    146.53162 
Loop time of 25.3485 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.408 ns/day, 7.041 hours/ns, 39.450 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.887     | 24.887     | 24.887     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053918   | 0.053918   | 0.053918   |   0.0 |  0.21
Output  | 0.00010896 | 0.00010896 | 0.00010896 |   0.0 |  0.00
Modify  | 0.36624    | 0.36624    | 0.36624    |   0.0 |  1.44
Other   |            | 0.04138    |            |       |  0.16

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:  569578 ave 569578 max 569578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569578
Ave neighs/atom = 142.394
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 = 253.020251855698, Press = -1.7551718324979
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   -22808.955   -22808.955   -22937.232   -22937.232    248.16056    248.16056    60790.531    60790.531    146.53162    146.53162 
   11000   -22813.206   -22813.206   -22945.309   -22945.309    255.56394    255.56394    60769.223    60769.223   -212.47479   -212.47479 
Loop time of 26.3281 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.282 ns/day, 7.313 hours/ns, 37.982 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    | 25.773     | 25.773     | 25.773     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11464    | 0.11464    | 0.11464    |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39871    | 0.39871    | 0.39871    |   0.0 |  1.51
Other   |            | 0.04178    |            |       |  0.16

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:  570494 ave 570494 max 570494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570494
Ave neighs/atom = 142.624
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 = 253.075161849493, Press = 2.41513841789345
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   -22813.206   -22813.206   -22945.309   -22945.309    255.56394    255.56394    60769.223    60769.223   -212.47479   -212.47479 
   12000   -22811.551   -22811.551   -22942.165   -22942.165    252.68194    252.68194    60807.775    60807.775   -1309.1357   -1309.1357 
Loop time of 26.204 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.297 ns/day, 7.279 hours/ns, 38.162 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    | 25.682     | 25.682     | 25.682     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11362    | 0.11362    | 0.11362    |   0.0 |  0.43
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31859    | 0.31859    | 0.31859    |   0.0 |  1.22
Other   |            | 0.08957    |            |       |  0.34

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:  569904 ave 569904 max 569904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569904
Ave neighs/atom = 142.476
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 = 253.136863317617, Press = -1.14577124734915
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   -22811.551   -22811.551   -22942.165   -22942.165    252.68194    252.68194    60807.775    60807.775   -1309.1357   -1309.1357 
   13000   -22813.533   -22813.533   -22943.066   -22943.066    250.59077    250.59077    60758.973    60758.973    428.62786    428.62786 
Loop time of 25.9845 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.325 ns/day, 7.218 hours/ns, 38.484 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.434     | 25.434     | 25.434     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15368    | 0.15368    | 0.15368    |   0.0 |  0.59
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.3758     | 0.3758     | 0.3758     |   0.0 |  1.45
Other   |            | 0.02148    |            |       |  0.08

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:  569894 ave 569894 max 569894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569894
Ave neighs/atom = 142.474
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 = 253.145234264088, Press = -3.27880309877132
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   -22813.533   -22813.533   -22943.066   -22943.066    250.59077    250.59077    60758.973    60758.973    428.62786    428.62786 
   14000   -22811.682   -22811.682   -22943.341   -22943.341    254.70248    254.70248    60760.847    60760.847    334.94018    334.94018 
Loop time of 26.1254 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.307 ns/day, 7.257 hours/ns, 38.277 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.493     | 25.493     | 25.493     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093469   | 0.093469   | 0.093469   |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49763    | 0.49763    | 0.49763    |   0.0 |  1.90
Other   |            | 0.04146    |            |       |  0.16

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:  570030 ave 570030 max 570030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570030
Ave neighs/atom = 142.507
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 = 253.307499270669, Press = 4.18492848058322
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   -22811.682   -22811.682   -22943.341   -22943.341    254.70248    254.70248    60760.847    60760.847    334.94018    334.94018 
   15000    -22811.29    -22811.29   -22942.779   -22942.779    254.37579    254.37579    60822.706    60822.706   -2015.2483   -2015.2483 
Loop time of 26.2206 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.295 ns/day, 7.283 hours/ns, 38.138 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.728     | 25.728     | 25.728     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15382    | 0.15382    | 0.15382    |   0.0 |  0.59
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27691    | 0.27691    | 0.27691    |   0.0 |  1.06
Other   |            | 0.06144    |            |       |  0.23

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:  569870 ave 569870 max 569870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569870
Ave neighs/atom = 142.468
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 = 253.339313725773, Press = -1.99561693548256
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    -22811.29    -22811.29   -22942.779   -22942.779    254.37579    254.37579    60822.706    60822.706   -2015.2483   -2015.2483 
   16000   -22810.945   -22810.945    -22942.48    -22942.48    254.46227    254.46227    60751.644    60751.644    1123.4206    1123.4206 
Loop time of 25.7283 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.358 ns/day, 7.147 hours/ns, 38.868 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.337     | 25.337     | 25.337     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10387    | 0.10387    | 0.10387    |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24624    | 0.24624    | 0.24624    |   0.0 |  0.96
Other   |            | 0.04131    |            |       |  0.16

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:  569454 ave 569454 max 569454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569454
Ave neighs/atom = 142.363
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 = 253.296955657629, Press = -0.810771630834126
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   -22810.945   -22810.945    -22942.48    -22942.48    254.46227    254.46227    60751.644    60751.644    1123.4206    1123.4206 
   17000   -22812.552   -22812.552   -22943.165   -22943.165     252.6799     252.6799    60751.848    60751.848    819.70698    819.70698 
Loop time of 25.7417 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.356 ns/day, 7.150 hours/ns, 38.847 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.209     | 25.209     | 25.209     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11333    | 0.11333    | 0.11333    |   0.0 |  0.44
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.37807    | 0.37807    | 0.37807    |   0.0 |  1.47
Other   |            | 0.04153    |            |       |  0.16

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:  570394 ave 570394 max 570394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570394
Ave neighs/atom = 142.599
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.279410815685, Press = 1.30224596260765
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   -22812.552   -22812.552   -22943.165   -22943.165     252.6799     252.6799    60751.848    60751.848    819.70698    819.70698 
   18000   -22814.285   -22814.285   -22942.333   -22942.333    247.71769    247.71769    60797.046    60797.046   -835.31156   -835.31156 
Loop time of 24.8251 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.480 ns/day, 6.896 hours/ns, 40.282 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.232     | 24.232     | 24.232     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21414    | 0.21414    | 0.21414    |   0.0 |  0.86
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33697    | 0.33697    | 0.33697    |   0.0 |  1.36
Other   |            | 0.04148    |            |       |  0.17

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:  570044 ave 570044 max 570044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570044
Ave neighs/atom = 142.511
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 = 253.188473806652, Press = 0.684076203019484
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   -22814.285   -22814.285   -22942.333   -22942.333    247.71769    247.71769    60797.046    60797.046   -835.31156   -835.31156 
   19000   -22805.057   -22805.057   -22940.494   -22940.494    262.01158    262.01158     60797.97     60797.97   -525.40275   -525.40275 
Loop time of 24.1861 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.572 ns/day, 6.718 hours/ns, 41.346 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.726     | 23.726     | 23.726     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13368    | 0.13368    | 0.13368    |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28556    | 0.28556    | 0.28556    |   0.0 |  1.18
Other   |            | 0.04108    |            |       |  0.17

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:  570080 ave 570080 max 570080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570080
Ave neighs/atom = 142.52
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 = 253.26166995302, Press = -0.705699927304296
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   -22805.057   -22805.057   -22940.494   -22940.494    262.01158    262.01158     60797.97     60797.97   -525.40275   -525.40275 
   20000   -22813.684   -22813.684   -22942.135   -22942.135    248.49818    248.49818    60742.718    60742.718    1411.2298    1411.2298 
Loop time of 24.6462 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.506 ns/day, 6.846 hours/ns, 40.574 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.215     | 24.215     | 24.215     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093929   | 0.093929   | 0.093929   |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28571    | 0.28571    | 0.28571    |   0.0 |  1.16
Other   |            | 0.05158    |            |       |  0.21

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:  570162 ave 570162 max 570162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570162
Ave neighs/atom = 142.541
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 = 253.349735713541, Press = -0.503648720931658
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   -22813.684   -22813.684   -22942.135   -22942.135    248.49818    248.49818    60742.718    60742.718    1411.2298    1411.2298 
   21000   -22814.209   -22814.209   -22945.073   -22945.073    253.16632    253.16632    60756.569    60756.569    364.75938    364.75938 
Loop time of 28.7391 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.006 ns/day, 7.983 hours/ns, 34.796 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.234     | 28.234     | 28.234     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12272    | 0.12272    | 0.12272    |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36191    | 0.36191    | 0.36191    |   0.0 |  1.26
Other   |            | 0.0209     |            |       |  0.07

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:  570456 ave 570456 max 570456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570456
Ave neighs/atom = 142.614
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 = 253.297622934803, Press = 1.12908728699878
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   -22814.209   -22814.209   -22945.073   -22945.073    253.16632    253.16632    60756.569    60756.569    364.75938    364.75938 
   22000   -22806.863   -22806.863   -22941.289   -22941.289    260.05642    260.05642    60789.627    60789.627   -399.61621   -399.61621 
Loop time of 30.6651 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.818 ns/day, 8.518 hours/ns, 32.610 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    | 30.144     | 30.144     | 30.144     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13289    | 0.13289    | 0.13289    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36726    | 0.36726    | 0.36726    |   0.0 |  1.20
Other   |            | 0.02107    |            |       |  0.07

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:  569772 ave 569772 max 569772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569772
Ave neighs/atom = 142.443
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 = 253.290926144862, Press = -0.590595813262121
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   -22806.863   -22806.863   -22941.289   -22941.289    260.05642    260.05642    60789.627    60789.627   -399.61621   -399.61621 
   23000   -22815.981   -22815.981   -22942.855   -22942.855    245.44657    245.44657    60746.008    60746.008    1158.2365    1158.2365 
Loop time of 28.4946 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.032 ns/day, 7.915 hours/ns, 35.094 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.878     | 27.878     | 27.878     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19298    | 0.19298    | 0.19298    |   0.0 |  0.68
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36303    | 0.36303    | 0.36303    |   0.0 |  1.27
Other   |            | 0.06103    |            |       |  0.21

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:  569858 ave 569858 max 569858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569858
Ave neighs/atom = 142.464
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
60776.6054714151

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0