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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.153700065612796*${_u_distance}
variable latticeconst_converted equal 4.153700065612796*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.1537000656128
Lattice spacing in x,y,z = 4.1537001 4.1537001 4.1537001
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.537001 41.537001 41.537001)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

kim_interactions Au
#=== BEGIN kim_interactions ==================================
pair_style kim EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000
pair_coeff * * Au
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 71664.71863725    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71664.71863725/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71664.71863725/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 71664.71863725/(1*1*${_u_distance})
variable      V0_metal equal 71664.71863725/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 71664.71863725*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 71664.71863725 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.65
  ghost atom cutoff = 8.65
  binsize = 4.325, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.65
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -11991.09    -11991.09   -12132.284   -12132.284       273.15       273.15    71664.719    71664.719    2104.3437    2104.3437 
    1000   -11829.856   -11829.856   -11978.517   -11978.517    287.59624    287.59624    72873.227    72873.227    868.36135    868.36135 
Loop time of 14.8912 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.802 ns/day, 4.136 hours/ns, 67.154 timesteps/s
97.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.656     | 14.656     | 14.656     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053329   | 0.053329   | 0.053329   |   0.0 |  0.36
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.16157    | 0.16157    | 0.16157    |   0.0 |  1.09
Other   |            | 0.02032    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140.00000
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11829.856   -11829.856   -11978.517   -11978.517    287.59624    287.59624    72873.227    72873.227    868.36135    868.36135 
    2000   -11845.927   -11845.927   -11986.037   -11986.037    271.05161    271.05161    72838.066    72838.066    490.70787    490.70787 
Loop time of 15.6245 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.530 ns/day, 4.340 hours/ns, 64.002 timesteps/s
91.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.397     | 15.397     | 15.397     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051621   | 0.051621   | 0.051621   |   0.0 |  0.33
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.1563     | 0.1563     | 0.1563     |   0.0 |  1.00
Other   |            | 0.01916    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8192.00 ave        8192 max        8192 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      568632.0 ave      568632 max      568632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 568632
Ave neighs/atom = 142.15800
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11845.927   -11845.927   -11986.037   -11986.037    271.05161    271.05161    72838.066    72838.066    490.70787    490.70787 
    3000   -11847.846   -11847.846   -11985.703   -11985.703    266.69368    266.69368    72903.141    72903.141   -897.03878   -897.03878 
Loop time of 24.7411 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.492 ns/day, 6.873 hours/ns, 40.419 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.242     | 24.242     | 24.242     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074521   | 0.074521   | 0.074521   |   0.0 |  0.30
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.36333    | 0.36333    | 0.36333    |   0.0 |  1.47
Other   |            | 0.06117    |            |       |  0.25

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8194.00 ave        8194 max        8194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567548.0 ave      567548 max      567548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567548
Ave neighs/atom = 141.88700
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11847.846   -11847.846   -11985.703   -11985.703    266.69368    266.69368    72903.141    72903.141   -897.03878   -897.03878 
    4000    -11845.51    -11845.51   -11985.921   -11985.921    271.63402    271.63402    72862.209    72862.209    1.6423499    1.6423499 
Loop time of 20.5995 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.194 ns/day, 5.722 hours/ns, 48.545 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.32      | 20.32      | 20.32      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054658   | 0.054658   | 0.054658   |   0.0 |  0.27
Output  | 4.33e-05   | 4.33e-05   | 4.33e-05   |   0.0 |  0.00
Modify  | 0.20338    | 0.20338    | 0.20338    |   0.0 |  0.99
Other   |            | 0.02115    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8193.00 ave        8193 max        8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567494.0 ave      567494 max      567494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567494
Ave neighs/atom = 141.87350
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -11845.51    -11845.51   -11985.921   -11985.921    271.63402    271.63402    72862.209    72862.209    1.6423499    1.6423499 
    5000   -11842.999   -11842.999   -11986.016   -11986.016    276.67679    276.67679    72836.272    72836.272    488.02494    488.02494 
Loop time of 19.0922 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.525 ns/day, 5.303 hours/ns, 52.377 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.756     | 18.756     | 18.756     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053433   | 0.053433   | 0.053433   |   0.0 |  0.28
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.26268    | 0.26268    | 0.26268    |   0.0 |  1.38
Other   |            | 0.02046    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8187.00 ave        8187 max        8187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567380.0 ave      567380 max      567380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567380
Ave neighs/atom = 141.84500
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 = 274.044455895523, Press = -20.5687650232229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11842.999   -11842.999   -11986.016   -11986.016    276.67679    276.67679    72836.272    72836.272    488.02494    488.02494 
    6000   -11849.183   -11849.183   -11986.926   -11986.926    266.47284    266.47284    72901.134    72901.134   -970.04181   -970.04181 
Loop time of 17.9879 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.803 ns/day, 4.997 hours/ns, 55.593 timesteps/s
88.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.694     | 17.694     | 17.694     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054485   | 0.054485   | 0.054485   |   0.0 |  0.30
Output  | 5.2e-05    | 5.2e-05    | 5.2e-05    |   0.0 |  0.00
Modify  | 0.2179     | 0.2179     | 0.2179     |   0.0 |  1.21
Other   |            | 0.02111    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8190.00 ave        8190 max        8190 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567648.0 ave      567648 max      567648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567648
Ave neighs/atom = 141.91200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.227020273312, Press = -14.6850433732533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11849.183   -11849.183   -11986.926   -11986.926    266.47284    266.47284    72901.134    72901.134   -970.04181   -970.04181 
    7000   -11841.871   -11841.871   -11985.333   -11985.333    277.53694    277.53694    72789.552    72789.552    1499.2729    1499.2729 
Loop time of 18.6881 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.623 ns/day, 5.191 hours/ns, 53.510 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.421     | 18.421     | 18.421     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053341   | 0.053341   | 0.053341   |   0.0 |  0.29
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.19317    | 0.19317    | 0.19317    |   0.0 |  1.03
Other   |            | 0.02048    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8191.00 ave        8191 max        8191 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      566778.0 ave      566778 max      566778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566778
Ave neighs/atom = 141.69450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.08529201645, Press = -14.2466795686357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11841.871   -11841.871   -11985.333   -11985.333    277.53694    277.53694    72789.552    72789.552    1499.2729    1499.2729 
    8000   -11845.902   -11845.902   -11988.233   -11988.233    275.34856    275.34856    72817.325    72817.325    457.58144    457.58144 
Loop time of 19.6953 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.387 ns/day, 5.471 hours/ns, 50.773 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.342     | 19.342     | 19.342     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055263   | 0.055263   | 0.055263   |   0.0 |  0.28
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.23679    | 0.23679    | 0.23679    |   0.0 |  1.20
Other   |            | 0.06152    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8193.00 ave        8193 max        8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567940.0 ave      567940 max      567940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567940
Ave neighs/atom = 141.98500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.192404490565, Press = 6.44286768251575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11845.902   -11845.902   -11988.233   -11988.233    275.34856    275.34856    72817.325    72817.325    457.58144    457.58144 
    9000   -11849.884   -11849.884   -11988.801   -11988.801    268.74416    268.74416    72895.745    72895.745   -1167.2436   -1167.2436 
Loop time of 19.7535 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.374 ns/day, 5.487 hours/ns, 50.624 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.42      | 19.42      | 19.42      |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080191   | 0.080191   | 0.080191   |   0.0 |  0.41
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.23146    | 0.23146    | 0.23146    |   0.0 |  1.17
Other   |            | 0.02147    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8193.00 ave        8193 max        8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567716.0 ave      567716 max      567716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567716
Ave neighs/atom = 141.92900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.744055844536, Press = -9.22214664652028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11849.884   -11849.884   -11988.801   -11988.801    268.74416    268.74416    72895.745    72895.745   -1167.2436   -1167.2436 
   10000   -11845.381   -11845.381   -11987.688   -11987.688    275.30223    275.30223    72867.617    72867.617   -377.11848   -377.11848 
Loop time of 19.0644 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.532 ns/day, 5.296 hours/ns, 52.454 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.813     | 18.813     | 18.813     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054999   | 0.054999   | 0.054999   |   0.0 |  0.29
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.17484    | 0.17484    | 0.17484    |   0.0 |  0.92
Other   |            | 0.02148    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8193.00 ave        8193 max        8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567136.0 ave      567136 max      567136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567136
Ave neighs/atom = 141.78400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.564239631259, Press = -4.53009032356093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11845.381   -11845.381   -11987.688   -11987.688    275.30223    275.30223    72867.617    72867.617   -377.11848   -377.11848 
   11000   -11850.259   -11850.259   -11988.801   -11988.801    268.01898    268.01898    72823.075    72823.075    276.22106    276.22106 
Loop time of 20.6614 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.182 ns/day, 5.739 hours/ns, 48.399 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.286     | 20.286     | 20.286     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095918   | 0.095918   | 0.095918   |   0.0 |  0.46
Output  | 3.39e-05   | 3.39e-05   | 3.39e-05   |   0.0 |  0.00
Modify  | 0.25852    | 0.25852    | 0.25852    |   0.0 |  1.25
Other   |            | 0.02128    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567074.0 ave      567074 max      567074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567074
Ave neighs/atom = 141.76850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.363577731352, Press = -4.45697399403491
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11850.259   -11850.259   -11988.801   -11988.801    268.01898    268.01898    72823.075    72823.075    276.22106    276.22106 
   12000   -11846.396   -11846.396   -11987.697   -11987.697    273.35641    273.35641    72803.492    72803.492    880.30828    880.30828 
Loop time of 20.3673 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.242 ns/day, 5.658 hours/ns, 49.098 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.986     | 19.986     | 19.986     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11677    | 0.11677    | 0.11677    |   0.0 |  0.57
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.24258    | 0.24258    | 0.24258    |   0.0 |  1.19
Other   |            | 0.02205    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8192.00 ave        8192 max        8192 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567556.0 ave      567556 max      567556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567556
Ave neighs/atom = 141.88900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.533687666458, Press = -6.08881405569424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11846.396   -11846.396   -11987.697   -11987.697    273.35641    273.35641    72803.492    72803.492    880.30828    880.30828 
   13000   -11845.781   -11845.781   -11988.431   -11988.431    275.96514    275.96514    72786.221    72786.221    1138.8821    1138.8821 
Loop time of 19.6104 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.406 ns/day, 5.447 hours/ns, 50.993 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.3       | 19.3       | 19.3       |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055028   | 0.055028   | 0.055028   |   0.0 |  0.28
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.23431    | 0.23431    | 0.23431    |   0.0 |  1.19
Other   |            | 0.02103    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8185.00 ave        8185 max        8185 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567648.0 ave      567648 max      567648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567648
Ave neighs/atom = 141.91200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.698313793387, Press = 0.441409676450233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11845.781   -11845.781   -11988.431   -11988.431    275.96514    275.96514    72786.221    72786.221    1138.8821    1138.8821 
   14000   -11846.764   -11846.764   -11984.816   -11984.816    267.07027    267.07027    72869.103    72869.103     4.942676     4.942676 
Loop time of 17.9821 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.805 ns/day, 4.995 hours/ns, 55.611 timesteps/s
87.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.735     | 17.735     | 17.735     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053872   | 0.053872   | 0.053872   |   0.0 |  0.30
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.17267    | 0.17267    | 0.17267    |   0.0 |  0.96
Other   |            | 0.02063    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567326.0 ave      567326 max      567326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567326
Ave neighs/atom = 141.83150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.676339587925, Press = 1.59843419065746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11846.764   -11846.764   -11984.816   -11984.816    267.07027    267.07027    72869.103    72869.103     4.942676     4.942676 
   15000   -11841.426   -11841.426   -11983.134   -11983.134    274.14296    274.14296    72915.471    72915.471   -638.71866   -638.71866 
Loop time of 17.346 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.981 ns/day, 4.818 hours/ns, 57.650 timesteps/s
89.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.099     | 17.099     | 17.099     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055785   | 0.055785   | 0.055785   |   0.0 |  0.32
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.17046    | 0.17046    | 0.17046    |   0.0 |  0.98
Other   |            | 0.02074    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8193.00 ave        8193 max        8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567610.0 ave      567610 max      567610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567610
Ave neighs/atom = 141.90250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.727723446544, Press = -3.78123451565684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11841.426   -11841.426   -11983.134   -11983.134    274.14296    274.14296    72915.471    72915.471   -638.71866   -638.71866 
   16000   -11847.687   -11847.687   -11987.858   -11987.858    271.16907    271.16907    72873.433    72873.433   -567.78365   -567.78365 
Loop time of 18.9523 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.559 ns/day, 5.265 hours/ns, 52.764 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.667     | 18.667     | 18.667     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07352    | 0.07352    | 0.07352    |   0.0 |  0.39
Output  | 3.29e-05   | 3.29e-05   | 3.29e-05   |   0.0 |  0.00
Modify  | 0.19126    | 0.19126    | 0.19126    |   0.0 |  1.01
Other   |            | 0.02056    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8191.00 ave        8191 max        8191 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567734.0 ave      567734 max      567734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567734
Ave neighs/atom = 141.93350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.666949963993, Press = -2.75293291647766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11847.687   -11847.687   -11987.858   -11987.858    271.16907    271.16907    72873.433    72873.433   -567.78365   -567.78365 
   17000   -11846.564   -11846.564   -11988.162   -11988.162    273.93089    273.93089     72827.22     72827.22    340.38592    340.38592 
Loop time of 18.8357 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.587 ns/day, 5.232 hours/ns, 53.091 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.493     | 18.493     | 18.493     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092982   | 0.092982   | 0.092982   |   0.0 |  0.49
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.22986    | 0.22986    | 0.22986    |   0.0 |  1.22
Other   |            | 0.02022    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8193.00 ave        8193 max        8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567604.0 ave      567604 max      567604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567604
Ave neighs/atom = 141.90100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.691284527235, Press = -1.66107740436577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11846.564   -11846.564   -11988.162   -11988.162    273.93089    273.93089     72827.22     72827.22    340.38592    340.38592 
   18000   -11846.444   -11846.444   -11986.679   -11986.679    271.29411    271.29411    72834.522    72834.522    446.57585    446.57585 
Loop time of 18.1644 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.757 ns/day, 5.046 hours/ns, 55.053 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.833     | 17.833     | 17.833     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099717   | 0.099717   | 0.099717   |   0.0 |  0.55
Output  | 3.86e-05   | 3.86e-05   | 3.86e-05   |   0.0 |  0.00
Modify  | 0.21072    | 0.21072    | 0.21072    |   0.0 |  1.16
Other   |            | 0.02109    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8193.00 ave        8193 max        8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567326.0 ave      567326 max      567326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567326
Ave neighs/atom = 141.83150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.722278061094, Press = -2.89588644988417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11846.444   -11846.444   -11986.679   -11986.679    271.29411    271.29411    72834.522    72834.522    446.57585    446.57585 
   19000   -11845.671   -11845.671   -11987.362   -11987.362    274.11196    274.11196    72768.252    72768.252    1641.0719    1641.0719 
Loop time of 17.2965 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.995 ns/day, 4.805 hours/ns, 57.815 timesteps/s
96.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.035     | 17.035     | 17.035     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057837   | 0.057837   | 0.057837   |   0.0 |  0.33
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.18197    | 0.18197    | 0.18197    |   0.0 |  1.05
Other   |            | 0.02213    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8193.00 ave        8193 max        8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567652.0 ave      567652 max      567652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567652
Ave neighs/atom = 141.91300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.617030023611, Press = -1.50321408859323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11845.671   -11845.671   -11987.362   -11987.362    274.11196    274.11196    72768.252    72768.252    1641.0719    1641.0719 
   20000   -11841.901   -11841.901   -11985.299   -11985.299    277.41304    277.41304    72906.821    72906.821   -754.44259   -754.44259 
Loop time of 15.3585 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.626 ns/day, 4.266 hours/ns, 65.111 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.115     | 15.115     | 15.115     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053915   | 0.053915   | 0.053915   |   0.0 |  0.35
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.16937    | 0.16937    | 0.16937    |   0.0 |  1.10
Other   |            | 0.0202     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      568112.0 ave      568112 max      568112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 568112
Ave neighs/atom = 142.02800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.792504601565, Press = 0.346311763431207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11841.901   -11841.901   -11985.299   -11985.299    277.41304    277.41304    72906.821    72906.821   -754.44259   -754.44259 
   21000   -11845.192   -11845.192   -11986.266   -11986.266    272.91821    272.91821    72893.329    72893.329   -650.17317   -650.17317 
Loop time of 14.9957 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.762 ns/day, 4.165 hours/ns, 66.686 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.757     | 14.757     | 14.757     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051779   | 0.051779   | 0.051779   |   0.0 |  0.35
Output  | 5.15e-05   | 5.15e-05   | 5.15e-05   |   0.0 |  0.00
Modify  | 0.16702    | 0.16702    | 0.16702    |   0.0 |  1.11
Other   |            | 0.01988    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567306.0 ave      567306 max      567306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567306
Ave neighs/atom = 141.82650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.812030945437, Press = -2.25303615392182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11845.192   -11845.192   -11986.266   -11986.266    272.91821    272.91821    72893.329    72893.329   -650.17317   -650.17317 
   22000   -11839.638   -11839.638   -11983.169   -11983.169    277.66957    277.66957    72880.691    72880.691    112.30951    112.30951 
Loop time of 14.8049 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.836 ns/day, 4.112 hours/ns, 67.545 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.57      | 14.57      | 14.57      |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051503   | 0.051503   | 0.051503   |   0.0 |  0.35
Output  | 2.67e-05   | 2.67e-05   | 2.67e-05   |   0.0 |  0.00
Modify  | 0.1641     | 0.1641     | 0.1641     |   0.0 |  1.11
Other   |            | 0.01944    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567460.0 ave      567460 max      567460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567460
Ave neighs/atom = 141.86500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.939917836893, Press = 1.25951943548923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11839.638   -11839.638   -11983.169   -11983.169    277.66957    277.66957    72880.691    72880.691    112.30951    112.30951 
   23000   -11850.855   -11850.855   -11989.284   -11989.284    267.80042    267.80042    72841.094    72841.094   -85.767716   -85.767716 
Loop time of 14.5635 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.933 ns/day, 4.045 hours/ns, 68.665 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.331     | 14.331     | 14.331     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050793   | 0.050793   | 0.050793   |   0.0 |  0.35
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.1623     | 0.1623     | 0.1623     |   0.0 |  1.11
Other   |            | 0.01933    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8194.00 ave        8194 max        8194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567464.0 ave      567464 max      567464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567464
Ave neighs/atom = 141.86600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.937774537014, Press = -2.36818336552326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11850.855   -11850.855   -11989.284   -11989.284    267.80042    267.80042    72841.094    72841.094   -85.767716   -85.767716 
   24000   -11844.958   -11844.958   -11985.362   -11985.362    271.62169    271.62169    72867.195    72867.195   -18.243892   -18.243892 
Loop time of 14.6199 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.910 ns/day, 4.061 hours/ns, 68.400 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.386     | 14.386     | 14.386     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050787   | 0.050787   | 0.050787   |   0.0 |  0.35
Output  | 2.69e-05   | 2.69e-05   | 2.69e-05   |   0.0 |  0.00
Modify  | 0.16349    | 0.16349    | 0.16349    |   0.0 |  1.12
Other   |            | 0.01929    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      566896.0 ave      566896 max      566896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566896
Ave neighs/atom = 141.72400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.895547579345, Press = 0.137678231487641
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11844.958   -11844.958   -11985.362   -11985.362    271.62169    271.62169    72867.195    72867.195   -18.243892   -18.243892 
   25000   -11849.344   -11849.344   -11986.637   -11986.637    265.60267    265.60267    72907.535    72907.535   -1045.1485   -1045.1485 
Loop time of 14.8429 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.821 ns/day, 4.123 hours/ns, 67.372 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.607     | 14.607     | 14.607     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050923   | 0.050923   | 0.050923   |   0.0 |  0.34
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.16511    | 0.16511    | 0.16511    |   0.0 |  1.11
Other   |            | 0.01952    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8193.00 ave        8193 max        8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567686.0 ave      567686 max      567686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567686
Ave neighs/atom = 141.92150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.896582857645, Press = -0.398372568132637
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11849.344   -11849.344   -11986.637   -11986.637    265.60267    265.60267    72907.535    72907.535   -1045.1485   -1045.1485 
   26000   -11847.315   -11847.315   -11986.067   -11986.067    268.42465    268.42465    72844.071    72844.071    259.84758    259.84758 
Loop time of 16.7875 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.147 ns/day, 4.663 hours/ns, 59.568 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.507     | 16.507     | 16.507     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057921   | 0.057921   | 0.057921   |   0.0 |  0.35
Output  | 2.75e-05   | 2.75e-05   | 2.75e-05   |   0.0 |  0.00
Modify  | 0.19066    | 0.19066    | 0.19066    |   0.0 |  1.14
Other   |            | 0.03209    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8186.00 ave        8186 max        8186 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567056.0 ave      567056 max      567056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567056
Ave neighs/atom = 141.76400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.932337486181, Press = -1.55244197909908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11847.315   -11847.315   -11986.067   -11986.067    268.42465    268.42465    72844.071    72844.071    259.84758    259.84758 
   27000   -11840.705   -11840.705     -11984.3     -11984.3    277.79451    277.79451    72877.229    72877.229    9.4500637    9.4500637 
Loop time of 16.7072 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.171 ns/day, 4.641 hours/ns, 59.855 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.444     | 16.444     | 16.444     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057589   | 0.057589   | 0.057589   |   0.0 |  0.34
Output  | 2.69e-05   | 2.69e-05   | 2.69e-05   |   0.0 |  0.00
Modify  | 0.18326    | 0.18326    | 0.18326    |   0.0 |  1.10
Other   |            | 0.02212    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8191.00 ave        8191 max        8191 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      567548.0 ave      567548 max      567548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567548
Ave neighs/atom = 141.88700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
72857.2665349001

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0