# 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 4.0687795192003255*${_u_distance}
variable latticeconst_converted equal 4.0687795192003255*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.06877951920033
Lattice spacing in x,y,z = 4.06878 4.06878 4.06878
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.6878 40.6878 40.6878)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000858068 secs

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_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_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 67358.5097586776    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67358.5097586776/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67358.5097586776/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67358.5097586776/(1*1*${_u_distance})
variable      V0_metal equal 67358.5097586776/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67358.5097586776*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67358.5097586776 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7.50679
  ghost atom cutoff = 7.50679
  binsize = 3.75339, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.50679
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15536.609   -15536.609    -15698.48    -15698.48       313.15       313.15     67358.51     67358.51    2566.8019    2566.8019 
    1000   -15356.655   -15356.655   -15524.747   -15524.747    325.18512    325.18512    67550.696    67550.696    2774.4049    2774.4049 
Loop time of 6.13657 on 1 procs for 1000 steps with 4000 atoms

Performance: 14.080 ns/day, 1.705 hours/ns, 162.957 timesteps/s
97.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9322     | 5.9322     | 5.9322     |   0.0 | 96.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044204   | 0.044204   | 0.044204   |   0.0 |  0.72
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.1444     | 0.1444     | 0.1444     |   0.0 |  2.35
Other   |            | 0.01569    |            |       |  0.26

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

Total # of neighbors = 344000
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15356.655   -15356.655   -15524.747   -15524.747    325.18512    325.18512    67550.696    67550.696    2774.4049    2774.4049 
    2000   -15374.569   -15374.569   -15539.135   -15539.135    318.36433    318.36433    67619.887    67619.887   -255.72988   -255.72988 
Loop time of 7.48904 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.537 ns/day, 2.080 hours/ns, 133.528 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3009     | 7.3009     | 7.3009     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033525   | 0.033525   | 0.033525   |   0.0 |  0.45
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.13971    | 0.13971    | 0.13971    |   0.0 |  1.87
Other   |            | 0.01492    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  381598 ave 381598 max 381598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381598
Ave neighs/atom = 95.3995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15374.569   -15374.569   -15539.135   -15539.135    318.36433    318.36433    67619.887    67619.887   -255.72988   -255.72988 
    3000   -15371.714   -15371.714   -15532.578   -15532.578    311.20172    311.20172     67643.94     67643.94   -711.00935   -711.00935 
Loop time of 7.81664 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.053 ns/day, 2.171 hours/ns, 127.932 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6219     | 7.6219     | 7.6219     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034429   | 0.034429   | 0.034429   |   0.0 |  0.44
Output  | 5.579e-05  | 5.579e-05  | 5.579e-05  |   0.0 |  0.00
Modify  | 0.14458    | 0.14458    | 0.14458    |   0.0 |  1.85
Other   |            | 0.01569    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  377526 ave 377526 max 377526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 377526
Ave neighs/atom = 94.3815
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15371.714   -15371.714   -15532.578   -15532.578    311.20172    311.20172     67643.94     67643.94   -711.00935   -711.00935 
    4000   -15368.564   -15368.564    -15534.17    -15534.17    320.37672    320.37672    67600.991    67600.991    592.14906    592.14906 
Loop time of 6.71769 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.862 ns/day, 1.866 hours/ns, 148.861 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    | 6.5393     | 6.5393     | 6.5393     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030919   | 0.030919   | 0.030919   |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.134      | 0.134      | 0.134      |   0.0 |  1.99
Other   |            | 0.01347    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  378394 ave 378394 max 378394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 378394
Ave neighs/atom = 94.5985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15368.564   -15368.564    -15534.17    -15534.17    320.37672    320.37672    67600.991    67600.991    592.14906    592.14906 
    5000   -15372.027   -15372.027    -15535.11    -15535.11     315.4939     315.4939    67656.143    67656.143   -1044.5164   -1044.5164 
Loop time of 7.13736 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.105 ns/day, 1.983 hours/ns, 140.108 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    | 6.9518     | 6.9518     | 6.9518     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031826   | 0.031826   | 0.031826   |   0.0 |  0.45
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.13949    | 0.13949    | 0.13949    |   0.0 |  1.95
Other   |            | 0.01422    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  379172 ave 379172 max 379172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379172
Ave neighs/atom = 94.793
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 = 312.680890455317, Press = 521.261709774978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15372.027   -15372.027    -15535.11    -15535.11     315.4939     315.4939    67656.143    67656.143   -1044.5164   -1044.5164 
    6000   -15372.578   -15372.578   -15532.442   -15532.442    309.26833    309.26833    67632.367    67632.367   -193.30564   -193.30564 
Loop time of 6.45514 on 1 procs for 1000 steps with 4000 atoms

Performance: 13.385 ns/day, 1.793 hours/ns, 154.915 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    | 6.2776     | 6.2776     | 6.2776     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029462   | 0.029462   | 0.029462   |   0.0 |  0.46
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.13518    | 0.13518    | 0.13518    |   0.0 |  2.09
Other   |            | 0.01287    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  377638 ave 377638 max 377638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 377638
Ave neighs/atom = 94.4095
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 = 313.583509690356, Press = 40.3048373456833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15372.578   -15372.578   -15532.442   -15532.442    309.26833    309.26833    67632.367    67632.367   -193.30564   -193.30564 
    7000   -15370.706   -15370.706   -15532.118   -15532.118    312.26311    312.26311    67611.292    67611.292    231.37204    231.37204 
Loop time of 6.80536 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.696 ns/day, 1.890 hours/ns, 146.943 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.6222     | 6.6222     | 6.6222     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030505   | 0.030505   | 0.030505   |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.13908    | 0.13908    | 0.13908    |   0.0 |  2.04
Other   |            | 0.01351    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  378560 ave 378560 max 378560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 378560
Ave neighs/atom = 94.64
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 = 313.146377860626, Press = 2.12479379068308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15370.706   -15370.706   -15532.118   -15532.118    312.26311    312.26311    67611.292    67611.292    231.37204    231.37204 
    8000   -15370.232   -15370.232   -15534.214   -15534.214    317.23441    317.23441    67609.491    67609.491    313.87662    313.87662 
Loop time of 12.3916 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.972 ns/day, 3.442 hours/ns, 80.700 timesteps/s
69.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.149     | 12.149     | 12.149     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039985   | 0.039985   | 0.039985   |   0.0 |  0.32
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.18468    | 0.18468    | 0.18468    |   0.0 |  1.49
Other   |            | 0.01749    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  379530 ave 379530 max 379530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379530
Ave neighs/atom = 94.8825
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 = 313.376513581264, Press = 5.57521987582709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15370.232   -15370.232   -15534.214   -15534.214    317.23441    317.23441    67609.491    67609.491    313.87662    313.87662 
    9000   -15373.895   -15373.895   -15536.822   -15536.822    315.19309    315.19309    67567.341    67567.341    1173.7916    1173.7916 
Loop time of 13.6449 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.332 ns/day, 3.790 hours/ns, 73.288 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.324     | 13.324     | 13.324     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081862   | 0.081862   | 0.081862   |   0.0 |  0.60
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.22158    | 0.22158    | 0.22158    |   0.0 |  1.62
Other   |            | 0.0173     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  378956 ave 378956 max 378956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 378956
Ave neighs/atom = 94.739
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 = 313.535980780287, Press = 0.279894879610097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15373.895   -15373.895   -15536.822   -15536.822    315.19309    315.19309    67567.341    67567.341    1173.7916    1173.7916 
   10000   -15368.428   -15368.428   -15530.904   -15530.904     314.3214     314.3214    67706.978    67706.978   -2251.1096   -2251.1096 
Loop time of 13.1435 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.574 ns/day, 3.651 hours/ns, 76.083 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.8       | 12.8       | 12.8       |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069386   | 0.069386   | 0.069386   |   0.0 |  0.53
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.25711    | 0.25711    | 0.25711    |   0.0 |  1.96
Other   |            | 0.01726    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  378930 ave 378930 max 378930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 378930
Ave neighs/atom = 94.7325
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 = 313.420275247786, Press = 6.78476580229884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15368.428   -15368.428   -15530.904   -15530.904     314.3214     314.3214    67706.978    67706.978   -2251.1096   -2251.1096 
   11000   -15373.085   -15373.085   -15534.601   -15534.601    312.46406    312.46406    67573.734    67573.734    1358.9658    1358.9658 
Loop time of 13.6823 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.315 ns/day, 3.801 hours/ns, 73.087 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.307     | 13.307     | 13.307     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050456   | 0.050456   | 0.050456   |   0.0 |  0.37
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.28121    | 0.28121    | 0.28121    |   0.0 |  2.06
Other   |            | 0.04313    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  378386 ave 378386 max 378386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 378386
Ave neighs/atom = 94.5965
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 = 313.201158216299, Press = 10.3624697995559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15373.085   -15373.085   -15534.601   -15534.601    312.46406    312.46406    67573.734    67573.734    1358.9658    1358.9658 
   12000   -15368.607   -15368.607   -15532.614   -15532.614    317.28208    317.28208     67655.87     67655.87   -885.79025   -885.79025 
Loop time of 12.8665 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.715 ns/day, 3.574 hours/ns, 77.721 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.529     | 12.529     | 12.529     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063676   | 0.063676   | 0.063676   |   0.0 |  0.49
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24312    | 0.24312    | 0.24312    |   0.0 |  1.89
Other   |            | 0.0306     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  379282 ave 379282 max 379282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379282
Ave neighs/atom = 94.8205
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 = 313.195106364341, Press = -0.38356909558595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15368.607   -15368.607   -15532.614   -15532.614    317.28208    317.28208     67655.87     67655.87   -885.79025   -885.79025 
   13000   -15374.755   -15374.755   -15535.955   -15535.955    311.85213    311.85213    67608.724    67608.724    199.69286    199.69286 
Loop time of 12.4507 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.939 ns/day, 3.459 hours/ns, 80.317 timesteps/s
68.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.166     | 12.166     | 12.166     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065477   | 0.065477   | 0.065477   |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18898    | 0.18898    | 0.18898    |   0.0 |  1.52
Other   |            | 0.03064    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  378572 ave 378572 max 378572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 378572
Ave neighs/atom = 94.643
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 = 313.136925145297, Press = 3.98016922695779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15374.755   -15374.755   -15535.955   -15535.955    311.85213    311.85213    67608.724    67608.724    199.69286    199.69286 
   14000   -15370.562   -15370.562   -15533.623   -15533.623    315.45266    315.45266    67670.486    67670.486   -1315.8377   -1315.8377 
Loop time of 12.5211 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.900 ns/day, 3.478 hours/ns, 79.865 timesteps/s
68.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.236     | 12.236     | 12.236     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069546   | 0.069546   | 0.069546   |   0.0 |  0.56
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.19829    | 0.19829    | 0.19829    |   0.0 |  1.58
Other   |            | 0.01716    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  378642 ave 378642 max 378642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 378642
Ave neighs/atom = 94.6605
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 = 313.201102393498, Press = 1.67804868750728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15370.562   -15370.562   -15533.623   -15533.623    315.45266    315.45266    67670.486    67670.486   -1315.8377   -1315.8377 
   15000   -15372.699   -15372.699   -15534.202   -15534.202     312.4394     312.4394    67605.154    67605.154    521.43974    521.43974 
Loop time of 12.4739 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.926 ns/day, 3.465 hours/ns, 80.167 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.125     | 12.125     | 12.125     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05404    | 0.05404    | 0.05404    |   0.0 |  0.43
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.27748    | 0.27748    | 0.27748    |   0.0 |  2.22
Other   |            | 0.01769    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  377982 ave 377982 max 377982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 377982
Ave neighs/atom = 94.4955
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 = 313.253941884901, Press = 7.52973630969721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15372.699   -15372.699   -15534.202   -15534.202     312.4394     312.4394    67605.154    67605.154    521.43974    521.43974 
   16000   -15371.641   -15371.641   -15533.076   -15533.076    312.30696    312.30696    67625.573    67625.573   -140.96888   -140.96888 
Loop time of 11.5029 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.511 ns/day, 3.195 hours/ns, 86.934 timesteps/s
73.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.214     | 11.214     | 11.214     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037508   | 0.037508   | 0.037508   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2207     | 0.2207     | 0.2207     |   0.0 |  1.92
Other   |            | 0.0304     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  378674 ave 378674 max 378674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 378674
Ave neighs/atom = 94.6685
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 = 313.270556186177, Press = 1.87003768321013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15371.641   -15371.641   -15533.076   -15533.076    312.30696    312.30696    67625.573    67625.573   -140.96888   -140.96888 
   17000   -15365.711   -15365.711   -15531.926   -15531.926    321.55403    321.55403     67660.17     67660.17   -927.11275   -927.11275 
Loop time of 14.0742 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.139 ns/day, 3.909 hours/ns, 71.052 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.697     | 13.697     | 13.697     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041378   | 0.041378   | 0.041378   |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31901    | 0.31901    | 0.31901    |   0.0 |  2.27
Other   |            | 0.01701    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  379082 ave 379082 max 379082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379082
Ave neighs/atom = 94.7705
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 = 313.392473363852, Press = 3.81783871676739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15365.711   -15365.711   -15531.926   -15531.926    321.55403    321.55403     67660.17     67660.17   -927.11275   -927.11275 
   18000   -15375.787   -15375.787   -15535.023   -15535.023    308.05248    308.05248    67601.977    67601.977    389.60755    389.60755 
Loop time of 13.0002 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.646 ns/day, 3.611 hours/ns, 76.922 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.696     | 12.696     | 12.696     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056159   | 0.056159   | 0.056159   |   0.0 |  0.43
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.23071    | 0.23071    | 0.23071    |   0.0 |  1.77
Other   |            | 0.0174     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  378502 ave 378502 max 378502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 378502
Ave neighs/atom = 94.6255
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 = 313.351399913233, Press = -0.462839851412773
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15375.787   -15375.787   -15535.023   -15535.023    308.05248    308.05248    67601.977    67601.977    389.60755    389.60755 
   19000   -15370.439   -15370.439   -15535.731   -15535.731    319.76908    319.76908     67674.84     67674.84   -1600.5504   -1600.5504 
Loop time of 12.4123 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.961 ns/day, 3.448 hours/ns, 80.565 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.096     | 12.096     | 12.096     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050748   | 0.050748   | 0.050748   |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24077    | 0.24077    | 0.24077    |   0.0 |  1.94
Other   |            | 0.02456    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  379060 ave 379060 max 379060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379060
Ave neighs/atom = 94.765
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 = 313.353822589634, Press = 1.49190237559586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15370.439   -15370.439   -15535.731   -15535.731    319.76908    319.76908     67674.84     67674.84   -1600.5504   -1600.5504 
   20000   -15369.273   -15369.273   -15532.329   -15532.329    315.44431    315.44431    67597.135    67597.135    658.49297    658.49297 
Loop time of 12.9478 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.673 ns/day, 3.597 hours/ns, 77.233 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.63      | 12.63      | 12.63      |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063795   | 0.063795   | 0.063795   |   0.0 |  0.49
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.22341    | 0.22341    | 0.22341    |   0.0 |  1.73
Other   |            | 0.03042    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  378178 ave 378178 max 378178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 378178
Ave neighs/atom = 94.5445
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 = 313.424726514646, Press = 5.60026592612885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15369.273   -15369.273   -15532.329   -15532.329    315.44431    315.44431    67597.135    67597.135    658.49297    658.49297 
   21000   -15377.669   -15377.669   -15539.208   -15539.208    312.50878    312.50878    67593.215    67593.215    354.92728    354.92728 
Loop time of 13.1085 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.591 ns/day, 3.641 hours/ns, 76.286 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.741     | 12.741     | 12.741     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10956    | 0.10956    | 0.10956    |   0.0 |  0.84
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.21106    | 0.21106    | 0.21106    |   0.0 |  1.61
Other   |            | 0.0464     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  379838 ave 379838 max 379838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379838
Ave neighs/atom = 94.9595
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 = 313.288973087396, Press = 0.851743842632684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15377.669   -15377.669   -15539.208   -15539.208    312.50878    312.50878    67593.215    67593.215    354.92728    354.92728 
   22000   -15373.185   -15373.185   -15534.338   -15534.338    311.76111    311.76111    67696.383    67696.383   -2096.4038   -2096.4038 
Loop time of 13.1627 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.564 ns/day, 3.656 hours/ns, 75.972 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.785     | 12.785     | 12.785     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037349   | 0.037349   | 0.037349   |   0.0 |  0.28
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.28558    | 0.28558    | 0.28558    |   0.0 |  2.17
Other   |            | 0.05515    |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  378422 ave 378422 max 378422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 378422
Ave neighs/atom = 94.6055
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
67622.9501078936

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0