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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.6200000196695328*${_u_distance}
variable latticeconst_converted equal 3.6200000196695328*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62000001966953
Lattice spacing in x,y,z = 3.6200000 3.6200000 3.6200000
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 (36.200000 36.200000 36.200000)
  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 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000
pair_coeff * * Cu
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47437.9287732722    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9287732722/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9287732722/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9287732722/(1*1*${_u_distance})
variable      V0_metal equal 47437.9287732722/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9287732722*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9287732722 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14029.144   -14029.144       -14160       -14160       253.15       253.15    47437.929    47437.929    2946.3562    2946.3562 
    1000   -13887.551   -13887.551   -14016.508   -14016.508    249.47652    249.47652    47990.883    47990.883    1306.7953    1306.7953 
Loop time of 140.214 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.616 ns/day, 38.948 hours/ns, 7.132 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    | 139.99     | 139.99     | 139.99     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039698   | 0.039698   | 0.039698   |   0.0 |  0.03
Output  | 4.98e-05   | 4.98e-05   | 4.98e-05   |   0.0 |  0.00
Modify  | 0.16012    | 0.16012    | 0.16012    |   0.0 |  0.11
Other   |            | 0.02174    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13887.551   -13887.551   -14016.508   -14016.508    249.47652    249.47652    47990.883    47990.883    1306.7953    1306.7953 
    2000   -13898.297   -13898.297   -14027.124   -14027.124     249.2244     249.2244    47984.591    47984.591    446.76762    446.76762 
Loop time of 149.543 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.578 ns/day, 41.540 hours/ns, 6.687 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.32     | 149.32     | 149.32     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040119   | 0.040119   | 0.040119   |   0.0 |  0.03
Output  | 5.02e-05   | 5.02e-05   | 5.02e-05   |   0.0 |  0.00
Modify  | 0.16156    | 0.16156    | 0.16156    |   0.0 |  0.11
Other   |            | 0.01996    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      530614.0 ave      530614 max      530614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530614
Ave neighs/atom = 132.65350
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13898.297   -13898.297   -14027.124   -14027.124     249.2244     249.2244    47984.591    47984.591    446.76762    446.76762 
    3000   -13893.836   -13893.836   -14026.604   -14026.604    256.84808    256.84808     48026.43     48026.43   -673.15125   -673.15125 
Loop time of 144.592 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.598 ns/day, 40.164 hours/ns, 6.916 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.32     | 144.32     | 144.32     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039441   | 0.039441   | 0.039441   |   0.0 |  0.03
Output  | 4.13e-05   | 4.13e-05   | 4.13e-05   |   0.0 |  0.00
Modify  | 0.21119    | 0.21119    | 0.21119    |   0.0 |  0.15
Other   |            | 0.01973    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531952.0 ave      531952 max      531952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531952
Ave neighs/atom = 132.98800
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13893.836   -13893.836   -14026.604   -14026.604    256.84808    256.84808     48026.43     48026.43   -673.15125   -673.15125 
    4000   -13897.236   -13897.236   -14027.658   -14027.658    252.31051    252.31051    47991.845    47991.845    253.79557    253.79557 
Loop time of 145.18 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.595 ns/day, 40.328 hours/ns, 6.888 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.91     | 144.91     | 144.91     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040059   | 0.040059   | 0.040059   |   0.0 |  0.03
Output  | 5.24e-05   | 5.24e-05   | 5.24e-05   |   0.0 |  0.00
Modify  | 0.2046     | 0.2046     | 0.2046     |   0.0 |  0.14
Other   |            | 0.01992    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531318.0 ave      531318 max      531318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531318
Ave neighs/atom = 132.82950
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13897.236   -13897.236   -14027.658   -14027.658    252.31051    252.31051    47991.845    47991.845    253.79557    253.79557 
    5000   -13892.413   -13892.413   -14027.222   -14027.222    260.79643    260.79643     48032.08     48032.08   -724.80026   -724.80026 
Loop time of 149.264 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.579 ns/day, 41.462 hours/ns, 6.700 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.94     | 148.94     | 148.94     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040295   | 0.040295   | 0.040295   |   0.0 |  0.03
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.24189    | 0.24189    | 0.24189    |   0.0 |  0.16
Other   |            | 0.03993    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531970.0 ave      531970 max      531970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531970
Ave neighs/atom = 132.99250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 255.778307405941, Press = -397.35098677911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13892.413   -13892.413   -14027.222   -14027.222    260.79643    260.79643     48032.08     48032.08   -724.80026   -724.80026 
    6000   -13898.589   -13898.589   -14029.255   -14029.255    252.78065    252.78065    48051.494    48051.494   -1526.3651   -1526.3651 
Loop time of 147.399 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.586 ns/day, 40.944 hours/ns, 6.784 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.11     | 147.11     | 147.11     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039927   | 0.039927   | 0.039927   |   0.0 |  0.03
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.22656    | 0.22656    | 0.22656    |   0.0 |  0.15
Other   |            | 0.01996    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      531670.0 ave      531670 max      531670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531670
Ave neighs/atom = 132.91750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.159036625379, Press = -21.6055585529828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13898.589   -13898.589   -14029.255   -14029.255    252.78065    252.78065    48051.494    48051.494   -1526.3651   -1526.3651 
    7000   -13892.729   -13892.729   -14023.472   -14023.472    252.93247    252.93247    48053.942    48053.942   -1108.2772   -1108.2772 
Loop time of 143.542 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.602 ns/day, 39.873 hours/ns, 6.967 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    | 143.28     | 143.28     | 143.28     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040974   | 0.040974   | 0.040974   |   0.0 |  0.03
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.17055    | 0.17055    | 0.17055    |   0.0 |  0.12
Other   |            | 0.05004    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531842.0 ave      531842 max      531842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531842
Ave neighs/atom = 132.96050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.198650212248, Press = 7.97144232097067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13892.729   -13892.729   -14023.472   -14023.472    252.93247    252.93247    48053.942    48053.942   -1108.2772   -1108.2772 
    8000   -13895.429   -13895.429   -14027.726   -14027.726    255.93768    255.93768    48009.735    48009.735   -234.60298   -234.60298 
Loop time of 148.041 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.584 ns/day, 41.122 hours/ns, 6.755 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.77     | 147.77     | 147.77     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059979   | 0.059979   | 0.059979   |   0.0 |  0.04
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.18753    | 0.18753    | 0.18753    |   0.0 |  0.13
Other   |            | 0.01984    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531166.0 ave      531166 max      531166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531166
Ave neighs/atom = 132.79150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.175339751772, Press = 15.0313615736245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13895.429   -13895.429   -14027.726   -14027.726    255.93768    255.93768    48009.735    48009.735   -234.60298   -234.60298 
    9000   -13892.321   -13892.321    -14025.74    -14025.74    258.10971    258.10971    47989.811    47989.811    537.77262    537.77262 
Loop time of 142.171 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.608 ns/day, 39.492 hours/ns, 7.034 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.94     | 141.94     | 141.94     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041037   | 0.041037   | 0.041037   |   0.0 |  0.03
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.16789    | 0.16789    | 0.16789    |   0.0 |  0.12
Other   |            | 0.02204    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531830.0 ave      531830 max      531830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531830
Ave neighs/atom = 132.95750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.081508539054, Press = 6.42143354997022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13892.321   -13892.321    -14025.74    -14025.74    258.10971    258.10971    47989.811    47989.811    537.77262    537.77262 
   10000   -13896.192   -13896.192   -14028.287   -14028.287     255.5477     255.5477    47970.226    47970.226    800.14579    800.14579 
Loop time of 147.536 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.586 ns/day, 40.982 hours/ns, 6.778 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.27     | 147.27     | 147.27     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040075   | 0.040075   | 0.040075   |   0.0 |  0.03
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.20741    | 0.20741    | 0.20741    |   0.0 |  0.14
Other   |            | 0.02015    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531652.0 ave      531652 max      531652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531652
Ave neighs/atom = 132.91300
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 = 253.156420868177, Press = 1.05020938496322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13896.192   -13896.192   -14028.287   -14028.287     255.5477     255.5477    47970.226    47970.226    800.14579    800.14579 
   11000   -13892.993   -13892.993   -14025.164   -14025.164    255.69433    255.69433    47993.319    47993.319    486.99166    486.99166 
Loop time of 142.456 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.607 ns/day, 39.571 hours/ns, 7.020 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    | 142.12     | 142.12     | 142.12     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039768   | 0.039768   | 0.039768   |   0.0 |  0.03
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.27613    | 0.27613    | 0.27613    |   0.0 |  0.19
Other   |            | 0.01993    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531976.0 ave      531976 max      531976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531976
Ave neighs/atom = 132.99400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.333942017466, Press = -2.91858130315613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13892.993   -13892.993   -14025.164   -14025.164    255.69433    255.69433    47993.319    47993.319    486.99166    486.99166 
   12000   -13900.732   -13900.732   -14030.358   -14030.358    250.77191    250.77191    47983.444    47983.444    204.73249    204.73249 
Loop time of 144.976 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.596 ns/day, 40.271 hours/ns, 6.898 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.66     | 144.66     | 144.66     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069649   | 0.069649   | 0.069649   |   0.0 |  0.05
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.20543    | 0.20543    | 0.20543    |   0.0 |  0.14
Other   |            | 0.04       |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531724.0 ave      531724 max      531724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531724
Ave neighs/atom = 132.93100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.16794031419, Press = -3.493332939657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13900.732   -13900.732   -14030.358   -14030.358    250.77191    250.77191    47983.444    47983.444    204.73249    204.73249 
   13000   -13893.422   -13893.422   -14023.071   -14023.071    250.81448    250.81448    47993.729    47993.729     739.3139     739.3139 
Loop time of 146.972 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.588 ns/day, 40.825 hours/ns, 6.804 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.66     | 146.66     | 146.66     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060616   | 0.060616   | 0.060616   |   0.0 |  0.04
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.2263     | 0.2263     | 0.2263     |   0.0 |  0.15
Other   |            | 0.02007    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      532250.0 ave      532250 max      532250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532250
Ave neighs/atom = 133.06250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.091511198749, Press = -4.4913736685518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13893.422   -13893.422   -14023.071   -14023.071    250.81448    250.81448    47993.729    47993.729     739.3139     739.3139 
   14000   -13896.483   -13896.483   -14028.898   -14028.898    256.16542    256.16542    47996.685    47996.685      78.7888      78.7888 
Loop time of 148.749 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.581 ns/day, 41.319 hours/ns, 6.723 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.45     | 148.45     | 148.45     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039788   | 0.039788   | 0.039788   |   0.0 |  0.03
Output  | 2.69e-05   | 2.69e-05   | 2.69e-05   |   0.0 |  0.00
Modify  | 0.20638    | 0.20638    | 0.20638    |   0.0 |  0.14
Other   |            | 0.04992    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      531624.0 ave      531624 max      531624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531624
Ave neighs/atom = 132.90600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.230887475408, Press = -7.73952245091866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13896.483   -13896.483   -14028.898   -14028.898    256.16542    256.16542    47996.685    47996.685      78.7888      78.7888 
   15000   -13897.116   -13897.116   -14028.284   -14028.284    253.75223    253.75223    48026.349    48026.349   -768.37499   -768.37499 
Loop time of 145.204 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.595 ns/day, 40.334 hours/ns, 6.887 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.89     | 144.89     | 144.89     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039964   | 0.039964   | 0.039964   |   0.0 |  0.03
Output  | 3.44e-05   | 3.44e-05   | 3.44e-05   |   0.0 |  0.00
Modify  | 0.25732    | 0.25732    | 0.25732    |   0.0 |  0.18
Other   |            | 0.01988    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      532040.0 ave      532040 max      532040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532040
Ave neighs/atom = 133.01000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.309239696515, Press = -6.08885808497751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13897.116   -13897.116   -14028.284   -14028.284    253.75223    253.75223    48026.349    48026.349   -768.37499   -768.37499 
   16000    -13895.26    -13895.26   -14026.064   -14026.064    253.04947    253.04947    48023.926    48023.926   -436.00603   -436.00603 
Loop time of 141.023 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.173 hours/ns, 7.091 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    | 140.75     | 140.75     | 140.75     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039835   | 0.039835   | 0.039835   |   0.0 |  0.03
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.21045    | 0.21045    | 0.21045    |   0.0 |  0.15
Other   |            | 0.02       |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531820.0 ave      531820 max      531820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531820
Ave neighs/atom = 132.95500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.270564403704, Press = -2.45090752534982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13895.26    -13895.26   -14026.064   -14026.064    253.04947    253.04947    48023.926    48023.926   -436.00603   -436.00603 
   17000   -13891.446   -13891.446   -14021.565   -14021.565    251.72379    251.72379    48033.273    48033.273   -292.41476   -292.41476 
Loop time of 135.76 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.636 ns/day, 37.711 hours/ns, 7.366 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.51     | 135.51     | 135.51     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060197   | 0.060197   | 0.060197   |   0.0 |  0.04
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.16813    | 0.16813    | 0.16813    |   0.0 |  0.12
Other   |            | 0.02004    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531838.0 ave      531838 max      531838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531838
Ave neighs/atom = 132.95950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.312368383099, Press = -1.16967267461257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13891.446   -13891.446   -14021.565   -14021.565    251.72379    251.72379    48033.273    48033.273   -292.41476   -292.41476 
   18000   -13895.682   -13895.682   -14025.137   -14025.137    250.44064    250.44064    48037.227    48037.227   -711.68088   -711.68088 
Loop time of 135.721 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.637 ns/day, 37.700 hours/ns, 7.368 timesteps/s
85.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.49     | 135.49     | 135.49     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040202   | 0.040202   | 0.040202   |   0.0 |  0.03
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.16955    | 0.16955    | 0.16955    |   0.0 |  0.12
Other   |            | 0.02001    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      531112.0 ave      531112 max      531112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531112
Ave neighs/atom = 132.77800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.456748694353, Press = -0.57756026372973
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13895.682   -13895.682   -14025.137   -14025.137    250.44064    250.44064    48037.227    48037.227   -711.68088   -711.68088 
   19000    -13895.27    -13895.27   -14027.601   -14027.601    256.00309    256.00309    48055.809    48055.809   -1397.0478   -1397.0478 
Loop time of 134.659 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.642 ns/day, 37.405 hours/ns, 7.426 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.42     | 134.42     | 134.42     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039756   | 0.039756   | 0.039756   |   0.0 |  0.03
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.18071    | 0.18071    | 0.18071    |   0.0 |  0.13
Other   |            | 0.01992    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531668.0 ave      531668 max      531668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531668
Ave neighs/atom = 132.91700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.499383509597, Press = 2.8446870156754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13895.27    -13895.27   -14027.601   -14027.601    256.00309    256.00309    48055.809    48055.809   -1397.0478   -1397.0478 
   20000    -13897.27    -13897.27   -14027.151   -14027.151    251.26339    251.26339     48001.89     48001.89    4.2525479    4.2525479 
Loop time of 132.934 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.650 ns/day, 36.926 hours/ns, 7.523 timesteps/s
86.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.62     | 132.62     | 132.62     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089768   | 0.089768   | 0.089768   |   0.0 |  0.07
Output  | 2.79e-05   | 2.79e-05   | 2.79e-05   |   0.0 |  0.00
Modify  | 0.20579    | 0.20579    | 0.20579    |   0.0 |  0.15
Other   |            | 0.0197     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531856.0 ave      531856 max      531856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531856
Ave neighs/atom = 132.96400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.55961534471, Press = 2.60776533504121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -13897.27    -13897.27   -14027.151   -14027.151    251.26339    251.26339     48001.89     48001.89    4.2525479    4.2525479 
   21000   -13891.614   -13891.614   -14022.037   -14022.037    252.31347    252.31347    47980.849    47980.849    1109.2205    1109.2205 
Loop time of 135.196 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.639 ns/day, 37.554 hours/ns, 7.397 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.95     | 134.95     | 134.95     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039735   | 0.039735   | 0.039735   |   0.0 |  0.03
Output  | 5.97e-05   | 5.97e-05   | 5.97e-05   |   0.0 |  0.00
Modify  | 0.16614    | 0.16614    | 0.16614    |   0.0 |  0.12
Other   |            | 0.04021    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531808.0 ave      531808 max      531808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531808
Ave neighs/atom = 132.95200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.559678131639, Press = 0.669543454426304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13891.614   -13891.614   -14022.037   -14022.037    252.31347    252.31347    47980.849    47980.849    1109.2205    1109.2205 
   22000   -13896.651   -13896.651   -14025.693   -14025.693    249.63958    249.63958    47970.953    47970.953    1017.1885    1017.1885 
Loop time of 134.327 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.643 ns/day, 37.313 hours/ns, 7.445 timesteps/s
86.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.08     | 134.08     | 134.08     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039483   | 0.039483   | 0.039483   |   0.0 |  0.03
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.18581    | 0.18581    | 0.18581    |   0.0 |  0.14
Other   |            | 0.01984    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531544.0 ave      531544 max      531544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531544
Ave neighs/atom = 132.88600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.523033908046, Press = -0.249545180514186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13896.651   -13896.651   -14025.693   -14025.693    249.63958    249.63958    47970.953    47970.953    1017.1885    1017.1885 
   23000       -13893       -13893   -14025.118   -14025.118    255.59243    255.59243    47995.069    47995.069    512.84854    512.84854 
Loop time of 134.743 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.641 ns/day, 37.429 hours/ns, 7.422 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.5      | 134.5      | 134.5      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039362   | 0.039362   | 0.039362   |   0.0 |  0.03
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.18515    | 0.18515    | 0.18515    |   0.0 |  0.14
Other   |            | 0.01998    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531956.0 ave      531956 max      531956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531956
Ave neighs/atom = 132.98900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.509644499292, Press = -1.05415765481933
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000       -13893       -13893   -14025.118   -14025.118    255.59243    255.59243    47995.069    47995.069    512.84854    512.84854 
   24000   -13896.585   -13896.585    -14025.87    -14025.87    250.10989    250.10989     47972.26     47972.26    1059.4319    1059.4319 
Loop time of 133.876 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.645 ns/day, 37.188 hours/ns, 7.470 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.58     | 133.58     | 133.58     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062074   | 0.062074   | 0.062074   |   0.0 |  0.05
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.20652    | 0.20652    | 0.20652    |   0.0 |  0.15
Other   |            | 0.02453    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      531814.0 ave      531814 max      531814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531814
Ave neighs/atom = 132.95350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.550903645189, Press = -2.50101072529201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13896.585   -13896.585    -14025.87    -14025.87    250.10989    250.10989     47972.26     47972.26    1059.4319    1059.4319 
   25000   -13895.075   -13895.075   -14025.019   -14025.019    251.38519    251.38519    48025.744    48025.744   -424.92062   -424.92062 
Loop time of 138.078 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.626 ns/day, 38.355 hours/ns, 7.242 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.73     | 137.73     | 137.73     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079589   | 0.079589   | 0.079589   |   0.0 |  0.06
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.23646    | 0.23646    | 0.23646    |   0.0 |  0.17
Other   |            | 0.02972    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      532194.0 ave      532194 max      532194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532194
Ave neighs/atom = 133.04850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.498143436176, Press = -4.2830433472525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13895.075   -13895.075   -14025.019   -14025.019    251.38519    251.38519    48025.744    48025.744   -424.92062   -424.92062 
   26000   -13900.349   -13900.349   -14028.231   -14028.231    247.39773    247.39773    48034.865    48034.865   -1086.7502   -1086.7502 
Loop time of 139.052 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.626 hours/ns, 7.192 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.77     | 138.77     | 138.77     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040039   | 0.040039   | 0.040039   |   0.0 |  0.03
Output  | 2.73e-05   | 2.73e-05   | 2.73e-05   |   0.0 |  0.00
Modify  | 0.20647    | 0.20647    | 0.20647    |   0.0 |  0.15
Other   |            | 0.0398     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531740.0 ave      531740 max      531740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531740
Ave neighs/atom = 132.93500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.45857849414, Press = -2.03505840100021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13900.349   -13900.349   -14028.231   -14028.231    247.39773    247.39773    48034.865    48034.865   -1086.7502   -1086.7502 
   27000   -13895.362   -13895.362   -14025.686   -14025.686    252.11935    252.11935    48045.962    48045.962   -1052.7497   -1052.7497 
Loop time of 137.101 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.630 ns/day, 38.084 hours/ns, 7.294 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.81     | 136.81     | 136.81     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079661   | 0.079661   | 0.079661   |   0.0 |  0.06
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.18831    | 0.18831    | 0.18831    |   0.0 |  0.14
Other   |            | 0.02022    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531918.0 ave      531918 max      531918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531918
Ave neighs/atom = 132.97950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.387053269507, Press = -0.634262550411312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13895.362   -13895.362   -14025.686   -14025.686    252.11935    252.11935    48045.962    48045.962   -1052.7497   -1052.7497 
   28000   -13895.972   -13895.972    -14026.99    -14026.99    253.46444    253.46444    48025.085    48025.085   -669.11313   -669.11313 
Loop time of 124.428 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.694 ns/day, 34.563 hours/ns, 8.037 timesteps/s
92.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.13     | 124.13     | 124.13     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038432   | 0.038432   | 0.038432   |   0.0 |  0.03
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.23584    | 0.23584    | 0.23584    |   0.0 |  0.19
Other   |            | 0.01976    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531400.0 ave      531400 max      531400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531400
Ave neighs/atom = 132.85000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.404845429695, Press = -0.0940731002911139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13895.972   -13895.972    -14026.99    -14026.99    253.46444    253.46444    48025.085    48025.085   -669.11313   -669.11313 
   29000   -13893.648   -13893.648   -14026.761   -14026.761    257.51659    257.51659    48017.152    48017.152   -296.96734   -296.96734 
Loop time of 123.448 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.291 hours/ns, 8.101 timesteps/s
93.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.18     | 123.18     | 123.18     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038765   | 0.038765   | 0.038765   |   0.0 |  0.03
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.20682    | 0.20682    | 0.20682    |   0.0 |  0.17
Other   |            | 0.01998    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5845.00 ave        5845 max        5845 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:      531472.0 ave      531472 max      531472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531472
Ave neighs/atom = 132.86800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.349087276207, Press = 0.408618107028095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13893.648   -13893.648   -14026.761   -14026.761    257.51659    257.51659    48017.152    48017.152   -296.96734   -296.96734 
   30000   -13900.571   -13900.571   -14029.563   -14029.563    249.54445    249.54445    47972.994    47972.994    569.40046    569.40046 
Loop time of 123.421 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.284 hours/ns, 8.102 timesteps/s
93.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.2      | 123.2      | 123.2      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03813    | 0.03813    | 0.03813    |   0.0 |  0.03
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.16508    | 0.16508    | 0.16508    |   0.0 |  0.13
Other   |            | 0.01997    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531658.0 ave      531658 max      531658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531658
Ave neighs/atom = 132.91450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.284816268636, Press = 0.969234252533745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13900.571   -13900.571   -14029.563   -14029.563    249.54445    249.54445    47972.994    47972.994    569.40046    569.40046 
   31000   -13892.308   -13892.308   -14025.142   -14025.142    256.97566    256.97566    47975.276    47975.276    999.24988    999.24988 
Loop time of 120.499 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.717 ns/day, 33.472 hours/ns, 8.299 timesteps/s
96.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.27     | 120.27     | 120.27     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038694   | 0.038694   | 0.038694   |   0.0 |  0.03
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.16564    | 0.16564    | 0.16564    |   0.0 |  0.14
Other   |            | 0.01977    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      532288.0 ave      532288 max      532288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532288
Ave neighs/atom = 133.07200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
48006.8436917806

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0