# 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 4.0419338792562485*${_u_distance}
variable latticeconst_converted equal 4.0419338792562485*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04193387925625
Lattice spacing in x,y,z = 4.0419339 4.0419339 4.0419339
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 (40.419339 40.419339 40.419339)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_000
pair_coeff * * Al
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66034.0013456933    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66034.0013456933/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66034.0013456933/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66034.0013456933/(1*1*${_u_distance})
variable      V0_metal equal 66034.0013456933/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66034.0013456933*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66034.0013456933 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -13318.83    -13318.83   -13480.701   -13480.701       313.15       313.15    66034.001    66034.001    2618.3099    2618.3099 
    1000   -13128.104   -13128.104   -13296.721   -13296.721    326.20236    326.20236    67780.536    67780.536    232.89891    232.89891 
Loop time of 53.5083 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.615 ns/day, 14.863 hours/ns, 18.689 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    | 53.224     | 53.224     | 53.224     |   0.0 | 99.47
Neigh   | 0.0088261  | 0.0088261  | 0.0088261  |   0.0 |  0.02
Comm    | 0.029145   | 0.029145   | 0.029145   |   0.0 |  0.05
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.2277     | 0.2277     | 0.2277     |   0.0 |  0.43
Other   |            | 0.01854    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4042.00 ave        4042 max        4042 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:      214018.0 ave      214018 max      214018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214018
Ave neighs/atom = 53.504500
Neighbor list builds = 1
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) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13128.104   -13128.104   -13296.721   -13296.721    326.20236    326.20236    67780.536    67780.536    232.89891    232.89891 
    2000   -13151.672   -13151.672   -13309.726   -13309.726    305.76561    305.76561    67763.672    67763.672   -713.98092   -713.98092 
Loop time of 52.0609 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.660 ns/day, 14.461 hours/ns, 19.208 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.769     | 51.769     | 51.769     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069709   | 0.069709   | 0.069709   |   0.0 |  0.13
Output  | 5.38e-05   | 5.38e-05   | 5.38e-05   |   0.0 |  0.00
Modify  | 0.20373    | 0.20373    | 0.20373    |   0.0 |  0.39
Other   |            | 0.01858    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4037.00 ave        4037 max        4037 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:      213994.0 ave      213994 max      213994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213994
Ave neighs/atom = 53.498500
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) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13151.672   -13151.672   -13309.726   -13309.726    305.76561    305.76561    67763.672    67763.672   -713.98092   -713.98092 
    3000    -13135.46    -13135.46   -13299.386   -13299.386    317.12582    317.12582    67789.878    67789.878   -222.76587   -222.76587 
Loop time of 53.6014 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.612 ns/day, 14.889 hours/ns, 18.656 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    | 53.311     | 53.311     | 53.311     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029451   | 0.029451   | 0.029451   |   0.0 |  0.05
Output  | 4.89e-05   | 4.89e-05   | 4.89e-05   |   0.0 |  0.00
Modify  | 0.2423     | 0.2423     | 0.2423     |   0.0 |  0.45
Other   |            | 0.01847    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4057.00 ave        4057 max        4057 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:      214424.0 ave      214424 max      214424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214424
Ave neighs/atom = 53.606000
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) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13135.46    -13135.46   -13299.386   -13299.386    317.12582    317.12582    67789.878    67789.878   -222.76587   -222.76587 
    4000   -13148.457   -13148.457   -13306.537   -13306.537    305.81689    305.81689    67659.626    67659.626    679.06627    679.06627 
Loop time of 52.3481 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.650 ns/day, 14.541 hours/ns, 19.103 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.078     | 52.078     | 52.078     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029075   | 0.029075   | 0.029075   |   0.0 |  0.06
Output  | 4.12e-05   | 4.12e-05   | 4.12e-05   |   0.0 |  0.00
Modify  | 0.20284    | 0.20284    | 0.20284    |   0.0 |  0.39
Other   |            | 0.03862    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4020.00 ave        4020 max        4020 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:      214116.0 ave      214116 max      214116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214116
Ave neighs/atom = 53.529000
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) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13148.457   -13148.457   -13306.537   -13306.537    305.81689    305.81689    67659.626    67659.626    679.06627    679.06627 
    5000   -13137.537   -13137.537    -13302.58    -13302.58    319.28715    319.28715    67706.071    67706.071    672.62406    672.62406 
Loop time of 53.0775 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.628 ns/day, 14.744 hours/ns, 18.840 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.84      | 52.84      | 52.84      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0292     | 0.0292     | 0.0292     |   0.0 |  0.06
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.16938    | 0.16938    | 0.16938    |   0.0 |  0.32
Other   |            | 0.03874    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4011.00 ave        4011 max        4011 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:      214328.0 ave      214328 max      214328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214328
Ave neighs/atom = 53.582000
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 = 317.279455538916, Press = -100.325534360228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13137.537   -13137.537    -13302.58    -13302.58    319.28715    319.28715    67706.071    67706.071    672.62406    672.62406 
    6000   -13146.507   -13146.507   -13306.705   -13306.705    309.91341    309.91341    67743.632    67743.632    19.751647    19.751647 
Loop time of 54.8489 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.575 ns/day, 15.236 hours/ns, 18.232 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.606     | 54.606     | 54.606     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029779   | 0.029779   | 0.029779   |   0.0 |  0.05
Output  | 3.37e-05   | 3.37e-05   | 3.37e-05   |   0.0 |  0.00
Modify  | 0.19471    | 0.19471    | 0.19471    |   0.0 |  0.35
Other   |            | 0.01873    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4056.00 ave        4056 max        4056 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:      214268.0 ave      214268 max      214268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214268
Ave neighs/atom = 53.567000
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 = 313.120640360554, Press = -41.3245142292742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13146.507   -13146.507   -13306.705   -13306.705    309.91341    309.91341    67743.632    67743.632    19.751647    19.751647 
    7000   -13140.914   -13140.914    -13300.75    -13300.75    309.21321    309.21321    67846.318    67846.318    -1049.789    -1049.789 
Loop time of 52.0604 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.660 ns/day, 14.461 hours/ns, 19.208 timesteps/s
85.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.825     | 51.825     | 51.825     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029438   | 0.029438   | 0.029438   |   0.0 |  0.06
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.18766    | 0.18766    | 0.18766    |   0.0 |  0.36
Other   |            | 0.01851    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4025.00 ave        4025 max        4025 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:      214252.0 ave      214252 max      214252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214252
Ave neighs/atom = 53.563000
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 = 313.340733105069, Press = -5.9878451615613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13140.914   -13140.914    -13300.75    -13300.75    309.21321    309.21321    67846.318    67846.318    -1049.789    -1049.789 
    8000   -13142.553   -13142.553   -13305.187   -13305.187    314.62536    314.62536    67785.413    67785.413   -452.27461   -452.27461 
Loop time of 53.7957 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.606 ns/day, 14.943 hours/ns, 18.589 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.498     | 53.498     | 53.498     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049623   | 0.049623   | 0.049623   |   0.0 |  0.09
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.22941    | 0.22941    | 0.22941    |   0.0 |  0.43
Other   |            | 0.01839    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4037.00 ave        4037 max        4037 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:      214088.0 ave      214088 max      214088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214088
Ave neighs/atom = 53.522000
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 = 313.155008441677, Press = 9.64146323515449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13142.553   -13142.553   -13305.187   -13305.187    314.62536    314.62536    67785.413    67785.413   -452.27461   -452.27461 
    9000    -13144.37    -13144.37   -13306.386   -13306.386    313.43141    313.43141    67669.809    67669.809    800.23005    800.23005 
Loop time of 52.3956 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.649 ns/day, 14.554 hours/ns, 19.086 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.136     | 52.136     | 52.136     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049393   | 0.049393   | 0.049393   |   0.0 |  0.09
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.1917     | 0.1917     | 0.1917     |   0.0 |  0.37
Other   |            | 0.01867    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4003.00 ave        4003 max        4003 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:      214232.0 ave      214232 max      214232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214232
Ave neighs/atom = 53.558000
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 = 313.618186314606, Press = 1.71116611103777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13144.37    -13144.37   -13306.386   -13306.386    313.43141    313.43141    67669.809    67669.809    800.23005    800.23005 
   10000   -13144.761   -13144.761   -13306.418   -13306.418    312.73703    312.73703    67702.344    67702.344    241.00018    241.00018 
Loop time of 51.1229 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.690 ns/day, 14.201 hours/ns, 19.561 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.887     | 50.887     | 50.887     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049233   | 0.049233   | 0.049233   |   0.0 |  0.10
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.16705    | 0.16705    | 0.16705    |   0.0 |  0.33
Other   |            | 0.01955    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4024.00 ave        4024 max        4024 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:      214380.0 ave      214380 max      214380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214380
Ave neighs/atom = 53.595000
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 = 313.730995797012, Press = -5.75715675598285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13144.761   -13144.761   -13306.418   -13306.418    312.73703    312.73703    67702.344    67702.344    241.00018    241.00018 
   11000   -13139.975   -13139.975   -13302.882   -13302.882    315.15479    315.15479    67833.398    67833.398   -826.90186   -826.90186 
Loop time of 52.7967 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.636 ns/day, 14.666 hours/ns, 18.941 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.536     | 52.536     | 52.536     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031713   | 0.031713   | 0.031713   |   0.0 |  0.06
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.21094    | 0.21094    | 0.21094    |   0.0 |  0.40
Other   |            | 0.01853    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4069.00 ave        4069 max        4069 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:      214404.0 ave      214404 max      214404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214404
Ave neighs/atom = 53.601000
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 = 313.778843000823, Press = -6.2637686039474
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13139.975   -13139.975   -13302.882   -13302.882    315.15479    315.15479    67833.398    67833.398   -826.90186   -826.90186 
   12000   -13145.506   -13145.506   -13305.011   -13305.011     308.5738     308.5738    67787.146    67787.146    -582.8179    -582.8179 
Loop time of 55.0392 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.570 ns/day, 15.289 hours/ns, 18.169 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.702     | 54.702     | 54.702     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049199   | 0.049199   | 0.049199   |   0.0 |  0.09
Output  | 2.57e-05   | 2.57e-05   | 2.57e-05   |   0.0 |  0.00
Modify  | 0.24897    | 0.24897    | 0.24897    |   0.0 |  0.45
Other   |            | 0.03922    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4020.00 ave        4020 max        4020 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:      214116.0 ave      214116 max      214116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214116
Ave neighs/atom = 53.529000
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 = 313.798481371214, Press = 3.51966364436463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13145.506   -13145.506   -13305.011   -13305.011     308.5738     308.5738    67787.146    67787.146    -582.8179    -582.8179 
   13000   -13138.639   -13138.639   -13300.792   -13300.792    313.69736    313.69736    67689.076    67689.076    1028.3502    1028.3502 
Loop time of 51.889 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.665 ns/day, 14.414 hours/ns, 19.272 timesteps/s
85.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.627     | 51.627     | 51.627     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04933    | 0.04933    | 0.04933    |   0.0 |  0.10
Output  | 2.84e-05   | 2.84e-05   | 2.84e-05   |   0.0 |  0.00
Modify  | 0.19426    | 0.19426    | 0.19426    |   0.0 |  0.37
Other   |            | 0.0187     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4041.00 ave        4041 max        4041 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:      214232.0 ave      214232 max      214232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214232
Ave neighs/atom = 53.558000
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 = 313.937040246875, Press = 0.23463493227697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13138.639   -13138.639   -13300.792   -13300.792    313.69736    313.69736    67689.076    67689.076    1028.3502    1028.3502 
   14000   -13144.189   -13144.189   -13306.693   -13306.693    314.37565    314.37565    67761.124    67761.124   -323.31113   -323.31113 
Loop time of 55.3295 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.562 ns/day, 15.369 hours/ns, 18.074 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.031     | 55.031     | 55.031     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029278   | 0.029278   | 0.029278   |   0.0 |  0.05
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.24904    | 0.24904    | 0.24904    |   0.0 |  0.45
Other   |            | 0.02015    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4028.00 ave        4028 max        4028 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:      214174.0 ave      214174 max      214174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214174
Ave neighs/atom = 53.543500
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 = 313.941844904499, Press = -3.28294234714736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13144.189   -13144.189   -13306.693   -13306.693    314.37565    314.37565    67761.124    67761.124   -323.31113   -323.31113 
   15000    -13142.29    -13142.29   -13306.116   -13306.116    316.93225    316.93225     67804.47     67804.47   -654.71369   -654.71369 
Loop time of 54.7532 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.578 ns/day, 15.209 hours/ns, 18.264 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    | 54.488     | 54.488     | 54.488     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029601   | 0.029601   | 0.029601   |   0.0 |  0.05
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.19689    | 0.19689    | 0.19689    |   0.0 |  0.36
Other   |            | 0.03866    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4050.00 ave        4050 max        4050 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:      214304.0 ave      214304 max      214304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214304
Ave neighs/atom = 53.576000
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 = 313.948338852657, Press = -0.0928187581255816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13142.29    -13142.29   -13306.116   -13306.116    316.93225    316.93225     67804.47     67804.47   -654.71369   -654.71369 
   16000   -13148.148   -13148.148   -13308.293   -13308.293     309.8101     309.8101    67694.486    67694.486     39.71352     39.71352 
Loop time of 52.6998 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.639 ns/day, 14.639 hours/ns, 18.975 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.373     | 52.373     | 52.373     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049652   | 0.049652   | 0.049652   |   0.0 |  0.09
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.25794    | 0.25794    | 0.25794    |   0.0 |  0.49
Other   |            | 0.0188     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4074.00 ave        4074 max        4074 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:      214100.0 ave      214100 max      214100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214100
Ave neighs/atom = 53.525000
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 = 313.683414851017, Press = -0.42186699536172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13148.148   -13148.148   -13308.293   -13308.293     309.8101     309.8101    67694.486    67694.486     39.71352     39.71352 
   17000   -13140.547   -13140.547   -13304.429   -13304.429     317.0414     317.0414    67755.832    67755.832   -204.97851   -204.97851 
Loop time of 52.4077 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.649 ns/day, 14.558 hours/ns, 19.081 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    | 52.191     | 52.191     | 52.191     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029493   | 0.029493   | 0.029493   |   0.0 |  0.06
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.16843    | 0.16843    | 0.16843    |   0.0 |  0.32
Other   |            | 0.01859    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4036.00 ave        4036 max        4036 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:      214416.0 ave      214416 max      214416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214416
Ave neighs/atom = 53.604000
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 = 313.565339639666, Press = -1.90635438537271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13140.547   -13140.547   -13304.429   -13304.429     317.0414     317.0414    67755.832    67755.832   -204.97851   -204.97851 
   18000   -13143.006   -13143.006    -13303.56    -13303.56    310.60244    310.60244    67729.995    67729.995    203.34805    203.34805 
Loop time of 55.4233 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.559 ns/day, 15.395 hours/ns, 18.043 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.187     | 55.187     | 55.187     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029302   | 0.029302   | 0.029302   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.18838    | 0.18838    | 0.18838    |   0.0 |  0.34
Other   |            | 0.01856    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4047.00 ave        4047 max        4047 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:      214330.0 ave      214330 max      214330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214330
Ave neighs/atom = 53.582500
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 = 313.501077299713, Press = -0.41087878124784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13143.006   -13143.006    -13303.56    -13303.56    310.60244    310.60244    67729.995    67729.995    203.34805    203.34805 
   19000   -13143.765   -13143.765   -13303.692   -13303.692     309.3887     309.3887    67634.396    67634.396    1485.3768    1485.3768 
Loop time of 52.5618 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.644 ns/day, 14.601 hours/ns, 19.025 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.346     | 52.346     | 52.346     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029188   | 0.029188   | 0.029188   |   0.0 |  0.06
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.16797    | 0.16797    | 0.16797    |   0.0 |  0.32
Other   |            | 0.01837    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4035.00 ave        4035 max        4035 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:      214296.0 ave      214296 max      214296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214296
Ave neighs/atom = 53.574000
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 = 313.468124693602, Press = -0.76132861539981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13143.765   -13143.765   -13303.692   -13303.692     309.3887     309.3887    67634.396    67634.396    1485.3768    1485.3768 
   20000   -13141.597   -13141.597   -13305.827   -13305.827      317.713      317.713    67693.896    67693.896    335.74491    335.74491 
Loop time of 52.8606 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.634 ns/day, 14.684 hours/ns, 18.918 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.643     | 52.643     | 52.643     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02931    | 0.02931    | 0.02931    |   0.0 |  0.06
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.17003    | 0.17003    | 0.17003    |   0.0 |  0.32
Other   |            | 0.01849    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4035.00 ave        4035 max        4035 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:      214390.0 ave      214390 max      214390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214390
Ave neighs/atom = 53.597500
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 = 313.331904809226, Press = -3.53926421497957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13141.597   -13141.597   -13305.827   -13305.827      317.713      317.713    67693.896    67693.896    335.74491    335.74491 
   21000   -13146.136   -13146.136   -13307.227   -13307.227    311.63978    311.63978    67830.046    67830.046   -1202.8048   -1202.8048 
Loop time of 52.3744 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.650 ns/day, 14.548 hours/ns, 19.093 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.145     | 52.145     | 52.145     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029128   | 0.029128   | 0.029128   |   0.0 |  0.06
Output  | 6.13e-05   | 6.13e-05   | 6.13e-05   |   0.0 |  0.00
Modify  | 0.17921    | 0.17921    | 0.17921    |   0.0 |  0.34
Other   |            | 0.02106    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3991.00 ave        3991 max        3991 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:      214350.0 ave      214350 max      214350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214350
Ave neighs/atom = 53.587500
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 = 313.287608776824, Press = -2.72556198107924
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13146.136   -13146.136   -13307.227   -13307.227    311.63978    311.63978    67830.046    67830.046   -1202.8048   -1202.8048 
   22000   -13146.369   -13146.369   -13306.424   -13306.424    309.63807    309.63807    67765.468    67765.468   -302.56199   -302.56199 
Loop time of 53.3655 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.619 ns/day, 14.824 hours/ns, 18.739 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.099     | 53.099     | 53.099     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029572   | 0.029572   | 0.029572   |   0.0 |  0.06
Output  | 4.03e-05   | 4.03e-05   | 4.03e-05   |   0.0 |  0.00
Modify  | 0.19878    | 0.19878    | 0.19878    |   0.0 |  0.37
Other   |            | 0.03855    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4026.00 ave        4026 max        4026 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:      214152.0 ave      214152 max      214152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214152
Ave neighs/atom = 53.538000
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 = 313.113970466857, Press = 0.263787840676413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13146.369   -13146.369   -13306.424   -13306.424    309.63807    309.63807    67765.468    67765.468   -302.56199   -302.56199 
   23000   -13141.331   -13141.331   -13304.983   -13304.983    316.59655    316.59655    67692.194    67692.194     462.2654     462.2654 
Loop time of 52.4851 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.646 ns/day, 14.579 hours/ns, 19.053 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.232     | 52.232     | 52.232     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031838   | 0.031838   | 0.031838   |   0.0 |  0.06
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.1875     | 0.1875     | 0.1875     |   0.0 |  0.36
Other   |            | 0.03362    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4053.00 ave        4053 max        4053 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:      214342.0 ave      214342 max      214342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214342
Ave neighs/atom = 53.585500
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 = 313.032484725716, Press = 0.51045159684263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13141.331   -13141.331   -13304.983   -13304.983    316.59655    316.59655    67692.194    67692.194     462.2654     462.2654 
   24000   -13147.617   -13147.617   -13305.356   -13305.356    305.15617    305.15617    67700.912    67700.912    403.61328    403.61328 
Loop time of 53.8155 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.605 ns/day, 14.949 hours/ns, 18.582 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.55      | 53.55      | 53.55      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049706   | 0.049706   | 0.049706   |   0.0 |  0.09
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.19657    | 0.19657    | 0.19657    |   0.0 |  0.37
Other   |            | 0.01892    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4066.00 ave        4066 max        4066 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:      214278.0 ave      214278 max      214278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214278
Ave neighs/atom = 53.569500
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 = 312.972978471429, Press = -0.463216439717792
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13147.617   -13147.617   -13305.356   -13305.356    305.15617    305.15617    67700.912    67700.912    403.61328    403.61328 
   25000   -13144.889   -13144.889   -13305.792   -13305.792    311.27767    311.27767    67667.308    67667.308    670.92869    670.92869 
Loop time of 52.7117 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.639 ns/day, 14.642 hours/ns, 18.971 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.488     | 52.488     | 52.488     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029108   | 0.029108   | 0.029108   |   0.0 |  0.06
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.17579    | 0.17579    | 0.17579    |   0.0 |  0.33
Other   |            | 0.01857    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4031.00 ave        4031 max        4031 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:      214242.0 ave      214242 max      214242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214242
Ave neighs/atom = 53.560500
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 = 312.979648132448, Press = -1.3973156241741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13144.889   -13144.889   -13305.792   -13305.792    311.27767    311.27767    67667.308    67667.308    670.92869    670.92869 
   26000   -13136.326   -13136.326   -13297.206   -13297.206    311.23344    311.23344     67903.37     67903.37   -1506.5576   -1506.5576 
Loop time of 51.8748 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.666 ns/day, 14.410 hours/ns, 19.277 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    | 51.584     | 51.584     | 51.584     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058031   | 0.058031   | 0.058031   |   0.0 |  0.11
Output  | 3.9e-05    | 3.9e-05    | 3.9e-05    |   0.0 |  0.00
Modify  | 0.21428    | 0.21428    | 0.21428    |   0.0 |  0.41
Other   |            | 0.01868    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4090.00 ave        4090 max        4090 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:      214390.0 ave      214390 max      214390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214390
Ave neighs/atom = 53.597500
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 = 313.009412957872, Press = -2.23824153832828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13136.326   -13136.326   -13297.206   -13297.206    311.23344    311.23344     67903.37     67903.37   -1506.5576   -1506.5576 
   27000   -13143.814   -13143.814   -13302.327   -13302.327    306.65295    306.65295    67835.039    67835.039   -970.28552   -970.28552 
Loop time of 50.0036 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.728 ns/day, 13.890 hours/ns, 19.999 timesteps/s
89.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.729     | 49.729     | 49.729     |   0.0 | 99.45
Neigh   | 0.016698   | 0.016698   | 0.016698   |   0.0 |  0.03
Comm    | 0.030541   | 0.030541   | 0.030541   |   0.0 |  0.06
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.2085     | 0.2085     | 0.2085     |   0.0 |  0.42
Other   |            | 0.01844    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4015.00 ave        4015 max        4015 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:      214170.0 ave      214170 max      214170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214170
Ave neighs/atom = 53.542500
Neighbor list builds = 2
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 = 313.126881597782, Press = 0.945622638233294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13143.814   -13143.814   -13302.327   -13302.327    306.65295    306.65295    67835.039    67835.039   -970.28552   -970.28552 
   28000   -13142.537   -13142.537    -13304.81    -13304.81    313.92927    313.92927    67697.863    67697.863    819.93937    819.93937 
Loop time of 49.2784 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.753 ns/day, 13.688 hours/ns, 20.293 timesteps/s
90.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.06      | 49.06      | 49.06      |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029535   | 0.029535   | 0.029535   |   0.0 |  0.06
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.17024    | 0.17024    | 0.17024    |   0.0 |  0.35
Other   |            | 0.01873    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4066.00 ave        4066 max        4066 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:      214182.0 ave      214182 max      214182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214182
Ave neighs/atom = 53.545500
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 = 313.122439919275, Press = 0.363108137752453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13142.537   -13142.537    -13304.81    -13304.81    313.92927    313.92927    67697.863    67697.863    819.93937    819.93937 
   29000   -13145.498   -13145.498   -13306.007   -13306.007    310.51605    310.51605    67709.124    67709.124    274.80552    274.80552 
Loop time of 47.565 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.816 ns/day, 13.213 hours/ns, 21.024 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.351     | 47.351     | 47.351     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028594   | 0.028594   | 0.028594   |   0.0 |  0.06
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.16709    | 0.16709    | 0.16709    |   0.0 |  0.35
Other   |            | 0.01867    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3996.00 ave        3996 max        3996 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:      214322.0 ave      214322 max      214322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214322
Ave neighs/atom = 53.580500
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 = 313.126175141411, Press = -1.86123483763631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13145.498   -13145.498   -13306.007   -13306.007    310.51605    310.51605    67709.124    67709.124    274.80552    274.80552 
   30000    -13147.87    -13147.87   -13309.708   -13309.708    313.08645    313.08645    67782.768    67782.768   -1040.7076   -1040.7076 
Loop time of 47.4522 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.821 ns/day, 13.181 hours/ns, 21.074 timesteps/s
93.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.196     | 47.196     | 47.196     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049355   | 0.049355   | 0.049355   |   0.0 |  0.10
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.18845    | 0.18845    | 0.18845    |   0.0 |  0.40
Other   |            | 0.01855    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4010.00 ave        4010 max        4010 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:      214360.0 ave      214360 max      214360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214360
Ave neighs/atom = 53.590000
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 = 313.109349117847, Press = -1.42485736094272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -13147.87    -13147.87   -13309.708   -13309.708    313.08645    313.08645    67782.768    67782.768   -1040.7076   -1040.7076 
   31000   -13141.736   -13141.736   -13302.815   -13302.815    311.61799    311.61799    67806.698    67806.698   -332.12714   -332.12714 
Loop time of 48.6422 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.776 ns/day, 13.512 hours/ns, 20.558 timesteps/s
91.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.408     | 48.408     | 48.408     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028975   | 0.028975   | 0.028975   |   0.0 |  0.06
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.18692    | 0.18692    | 0.18692    |   0.0 |  0.38
Other   |            | 0.01833    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4060.00 ave        4060 max        4060 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:      214336.0 ave      214336 max      214336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214336
Ave neighs/atom = 53.584000
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 = 313.044796541444, Press = -0.620032006291269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13141.736   -13141.736   -13302.815   -13302.815    311.61799    311.61799    67806.698    67806.698   -332.12714   -332.12714 
   32000   -13146.889   -13146.889   -13308.714   -13308.714    313.06149    313.06149    67741.643    67741.643   -402.62813   -402.62813 
Loop time of 47.7729 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.809 ns/day, 13.270 hours/ns, 20.932 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    | 47.523     | 47.523     | 47.523     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032822   | 0.032822   | 0.032822   |   0.0 |  0.07
Output  | 3.38e-05   | 3.38e-05   | 3.38e-05   |   0.0 |  0.00
Modify  | 0.19822    | 0.19822    | 0.19822    |   0.0 |  0.41
Other   |            | 0.01841    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4032.00 ave        4032 max        4032 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:      214246.0 ave      214246 max      214246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214246
Ave neighs/atom = 53.561500
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 = 312.999473831355, Press = -0.61140002806819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13146.889   -13146.889   -13308.714   -13308.714    313.06149    313.06149    67741.643    67741.643   -402.62813   -402.62813 
   33000    -13140.78    -13140.78   -13302.805   -13302.805    313.44823    313.44823     67722.64     67722.64    324.95967    324.95967 
Loop time of 46.5939 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.854 ns/day, 12.943 hours/ns, 21.462 timesteps/s
95.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.361     | 46.361     | 46.361     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029615   | 0.029615   | 0.029615   |   0.0 |  0.06
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.18486    | 0.18486    | 0.18486    |   0.0 |  0.40
Other   |            | 0.01834    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4079.00 ave        4079 max        4079 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:      214394.0 ave      214394 max      214394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214394
Ave neighs/atom = 53.598500
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 = 312.991320433554, Press = -0.313933490809463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -13140.78    -13140.78   -13302.805   -13302.805    313.44823    313.44823     67722.64     67722.64    324.95967    324.95967 
   34000    -13144.24    -13144.24   -13303.114   -13303.114    307.35284    307.35284     67626.18     67626.18    1305.3085    1305.3085 
Loop time of 44.7106 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.932 ns/day, 12.420 hours/ns, 22.366 timesteps/s
97.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.498     | 44.498     | 44.498     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028892   | 0.028892   | 0.028892   |   0.0 |  0.06
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.16585    | 0.16585    | 0.16585    |   0.0 |  0.37
Other   |            | 0.01824    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4037.00 ave        4037 max        4037 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:      214258.0 ave      214258 max      214258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214258
Ave neighs/atom = 53.564500
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 = 312.931563832633, Press = -0.817436498298974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -13144.24    -13144.24   -13303.114   -13303.114    307.35284    307.35284     67626.18     67626.18    1305.3085    1305.3085 
   35000   -13142.702   -13142.702   -13306.182   -13306.182    316.26303    316.26303     67773.47     67773.47   -299.04824   -299.04824 
Loop time of 43.3788 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.992 ns/day, 12.050 hours/ns, 23.053 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.166     | 43.166     | 43.166     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029194   | 0.029194   | 0.029194   |   0.0 |  0.07
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.165      | 0.165      | 0.165      |   0.0 |  0.38
Other   |            | 0.01811    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4089.00 ave        4089 max        4089 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:      214404.0 ave      214404 max      214404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214404
Ave neighs/atom = 53.601000
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 = 312.927285000982, Press = -2.12306071163857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13142.702   -13142.702   -13306.182   -13306.182    316.26303    316.26303     67773.47     67773.47   -299.04824   -299.04824 
   36000   -13142.632   -13142.632   -13307.732   -13307.732    319.39758    319.39758    67821.588    67821.588   -1017.6824   -1017.6824 
Loop time of 43.2599 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.997 ns/day, 12.017 hours/ns, 23.116 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.049     | 43.049     | 43.049     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028468   | 0.028468   | 0.028468   |   0.0 |  0.07
Output  | 3.92e-05   | 3.92e-05   | 3.92e-05   |   0.0 |  0.00
Modify  | 0.1647     | 0.1647     | 0.1647     |   0.0 |  0.38
Other   |            | 0.01804    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4013.00 ave        4013 max        4013 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:      214334.0 ave      214334 max      214334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214334
Ave neighs/atom = 53.583500
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 = 312.901855282033, Press = -0.820272204307007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13142.632   -13142.632   -13307.732   -13307.732    319.39758    319.39758    67821.588    67821.588   -1017.6824   -1017.6824 
   37000   -13138.394   -13138.394   -13301.354   -13301.354     315.2575     315.2575    67778.412    67778.412   -247.63854   -247.63854 
Loop time of 43.69 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.978 ns/day, 12.136 hours/ns, 22.889 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.477     | 43.477     | 43.477     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028745   | 0.028745   | 0.028745   |   0.0 |  0.07
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.16563    | 0.16563    | 0.16563    |   0.0 |  0.38
Other   |            | 0.01836    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4000.00 ave        4000 max        4000 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:      214188.0 ave      214188 max      214188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214188
Ave neighs/atom = 53.547000
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 = 312.895969763476, Press = 0.270661045414755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13138.394   -13138.394   -13301.354   -13301.354     315.2575     315.2575    67778.412    67778.412   -247.63854   -247.63854 
   38000   -13142.761   -13142.761   -13304.585   -13304.585     313.0589     313.0589    67735.856    67735.856    -155.5638    -155.5638 
Loop time of 43.6008 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.982 ns/day, 12.111 hours/ns, 22.935 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.384     | 43.384     | 43.384     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029623   | 0.029623   | 0.029623   |   0.0 |  0.07
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.16893    | 0.16893    | 0.16893    |   0.0 |  0.39
Other   |            | 0.0183     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4044.00 ave        4044 max        4044 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:      214166.0 ave      214166 max      214166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214166
Ave neighs/atom = 53.541500
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
67742.2506492255

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0