# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.032082748413087*${_u_distance}
variable latticeconst_converted equal 4.032082748413087*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03208274841309
Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000334024 secs

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

# specify which KIM Model to use
pair_style    kim EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002
pair_coeff    * * Al
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 65552.3565796382    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3565796382/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3565796382/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3565796382/(1*1*${_u_distance})
variable      V0_metal equal 65552.3565796382/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65552.3565796382*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65552.3565796382 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 7.55805
  ghost atom cutoff = 7.55805
  binsize = 3.77903, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55805
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13288.467   -13288.467       -13440       -13440       293.15       293.15    65552.357    65552.357    2469.1021    2469.1021 
    1000   -13129.994   -13129.994    -13291.28    -13291.28    312.01827    312.01827    66417.982    66417.982    980.00103    980.00103 
Loop time of 31.5427 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.739 ns/day, 8.762 hours/ns, 31.703 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.839     | 30.839     | 30.839     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10025    | 0.10025    | 0.10025    |   0.0 |  0.32
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.52305    | 0.52305    | 0.52305    |   0.0 |  1.66
Other   |            | 0.08034    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13129.994   -13129.994    -13291.28    -13291.28    312.01827    312.01827    66417.982    66417.982    980.00103    980.00103 
    2000   -13139.074   -13139.074   -13290.109   -13290.109    292.18882    292.18882    66469.196    66469.196    68.202277    68.202277 
Loop time of 35.0842 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.463 ns/day, 9.746 hours/ns, 28.503 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.194     | 34.194     | 34.194     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10002    | 0.10002    | 0.10002    |   0.0 |  0.29
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.7398     | 0.7398     | 0.7398     |   0.0 |  2.11
Other   |            | 0.05058    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428422 ave 428422 max 428422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428422
Ave neighs/atom = 107.106
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13139.074   -13139.074   -13290.109   -13290.109    292.18882    292.18882    66469.196    66469.196    68.202277    68.202277 
    3000   -13137.981   -13137.981   -13289.919   -13289.919    293.93329    293.93329    66488.437    66488.437   -291.05507   -291.05507 
Loop time of 34.4685 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.507 ns/day, 9.575 hours/ns, 29.012 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.526     | 33.526     | 33.526     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15947    | 0.15947    | 0.15947    |   0.0 |  0.46
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.67338    | 0.67338    | 0.67338    |   0.0 |  1.95
Other   |            | 0.1101     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427240 ave 427240 max 427240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427240
Ave neighs/atom = 106.81
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13137.981   -13137.981   -13289.919   -13289.919    293.93329    293.93329    66488.437    66488.437   -291.05507   -291.05507 
    4000   -13134.777   -13134.777    -13286.55    -13286.55    293.61596    293.61596    66524.092    66524.092   -431.92756   -431.92756 
Loop time of 34.1063 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.533 ns/day, 9.474 hours/ns, 29.320 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.985     | 32.985     | 32.985     |   0.0 | 96.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15973    | 0.15973    | 0.15973    |   0.0 |  0.47
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.73179    | 0.73179    | 0.73179    |   0.0 |  2.15
Other   |            | 0.2301     |            |       |  0.67

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427166 ave 427166 max 427166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427166
Ave neighs/atom = 106.791
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13134.777   -13134.777    -13286.55    -13286.55    293.61596    293.61596    66524.092    66524.092   -431.92756   -431.92756 
    5000   -13140.459   -13140.459   -13290.032   -13290.032    289.36014    289.36014    66505.243    66505.243   -416.48476   -416.48476 
Loop time of 34.4068 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.511 ns/day, 9.557 hours/ns, 29.064 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.673     | 33.673     | 33.673     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12944    | 0.12944    | 0.12944    |   0.0 |  0.38
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.55463    | 0.55463    | 0.55463    |   0.0 |  1.61
Other   |            | 0.05011    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426706 ave 426706 max 426706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426706
Ave neighs/atom = 106.677
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 = 290.929723351168, Press = -407.154183474493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13140.459   -13140.459   -13290.032   -13290.032    289.36014    289.36014    66505.243    66505.243   -416.48476   -416.48476 
    6000   -13134.736   -13134.736   -13287.838   -13287.838    296.18756    296.18756    66592.557    66592.557   -1190.8906   -1190.8906 
Loop time of 34.3082 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.518 ns/day, 9.530 hours/ns, 29.148 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.511     | 33.511     | 33.511     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10011    | 0.10011    | 0.10011    |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.64676    | 0.64676    | 0.64676    |   0.0 |  1.89
Other   |            | 0.04984    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426628 ave 426628 max 426628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426628
Ave neighs/atom = 106.657
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 = 292.978455704469, Press = -46.6507825258198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13134.736   -13134.736   -13287.838   -13287.838    296.18756    296.18756    66592.557    66592.557   -1190.8906   -1190.8906 
    7000   -13139.986   -13139.986   -13289.102   -13289.102    288.47562    288.47562    66571.675    66571.675   -1024.0049   -1024.0049 
Loop time of 34.1836 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.528 ns/day, 9.495 hours/ns, 29.254 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.146     | 33.146     | 33.146     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15931    | 0.15931    | 0.15931    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.82889    | 0.82889    | 0.82889    |   0.0 |  2.42
Other   |            | 0.0498     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425360 ave 425360 max 425360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425360
Ave neighs/atom = 106.34
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 = 292.960723336804, Press = -15.3899640079417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13139.986   -13139.986   -13289.102   -13289.102    288.47562    288.47562    66571.675    66571.675   -1024.0049   -1024.0049 
    8000   -13137.081   -13137.081    -13287.55    -13287.55    291.09253    291.09253     66555.21     66555.21   -748.33787   -748.33787 
Loop time of 34.153 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.530 ns/day, 9.487 hours/ns, 29.280 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.355     | 33.355     | 33.355     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1901     | 0.1901     | 0.1901     |   0.0 |  0.56
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.49797    | 0.49797    | 0.49797    |   0.0 |  1.46
Other   |            | 0.1103     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425320 ave 425320 max 425320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425320
Ave neighs/atom = 106.33
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 = 292.919453432653, Press = -4.37575462731015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13137.081   -13137.081    -13287.55    -13287.55    291.09253    291.09253     66555.21     66555.21   -748.33787   -748.33787 
    9000   -13147.582   -13147.582   -13295.011   -13295.011     285.2113     285.2113    66487.276    66487.276   -489.71897   -489.71897 
Loop time of 33.1458 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.607 ns/day, 9.207 hours/ns, 30.170 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.34      | 32.34      | 32.34      |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069036   | 0.069036   | 0.069036   |   0.0 |  0.21
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.60676    | 0.60676    | 0.60676    |   0.0 |  1.83
Other   |            | 0.1302     |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425894 ave 425894 max 425894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425894
Ave neighs/atom = 106.474
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.538206276298, Press = -3.20254561900576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13147.582   -13147.582   -13295.011   -13295.011     285.2113     285.2113    66487.276    66487.276   -489.71897   -489.71897 
   10000   -13137.223   -13137.223   -13290.585   -13290.585    296.68866    296.68866    66493.987    66493.987   -70.786239   -70.786239 
Loop time of 33.5681 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.574 ns/day, 9.324 hours/ns, 29.790 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.738     | 32.738     | 32.738     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17088    | 0.17088    | 0.17088    |   0.0 |  0.51
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.60888    | 0.60888    | 0.60888    |   0.0 |  1.81
Other   |            | 0.05019    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426618 ave 426618 max 426618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426618
Ave neighs/atom = 106.654
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 = 292.303909392245, Press = -3.5121099842664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13137.223   -13137.223   -13290.585   -13290.585    296.68866    296.68866    66493.987    66493.987   -70.786239   -70.786239 
   11000   -13135.637   -13135.637   -13288.246   -13288.246    295.23204    295.23204    66480.642    66480.642    29.584147    29.584147 
Loop time of 33.1686 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.605 ns/day, 9.213 hours/ns, 30.149 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.201     | 32.201     | 32.201     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15008    | 0.15008    | 0.15008    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.73763    | 0.73763    | 0.73763    |   0.0 |  2.22
Other   |            | 0.08014    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426848 ave 426848 max 426848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426848
Ave neighs/atom = 106.712
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 = 292.575933205831, Press = -2.20839584148186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13135.637   -13135.637   -13288.246   -13288.246    295.23204    295.23204    66480.642    66480.642    29.584147    29.584147 
   12000   -13137.791   -13137.791   -13288.784   -13288.784     292.1062     292.1062    66445.437    66445.437    417.06632    417.06632 
Loop time of 33.7091 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.563 ns/day, 9.364 hours/ns, 29.666 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.939     | 32.939     | 32.939     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12946    | 0.12946    | 0.12946    |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.54012    | 0.54012    | 0.54012    |   0.0 |  1.60
Other   |            | 0.1003     |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427354 ave 427354 max 427354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427354
Ave neighs/atom = 106.838
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 = 292.450927709236, Press = -2.94686175540743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13137.791   -13137.791   -13288.784   -13288.784     292.1062     292.1062    66445.437    66445.437    417.06632    417.06632 
   13000   -13136.608   -13136.608   -13289.519   -13289.519    295.81641    295.81641    66434.808    66434.808    530.11673    530.11673 
Loop time of 33.9587 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.544 ns/day, 9.433 hours/ns, 29.448 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.991     | 32.991     | 32.991     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27975    | 0.27975    | 0.27975    |   0.0 |  0.82
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.60755    | 0.60755    | 0.60755    |   0.0 |  1.79
Other   |            | 0.08029    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427960 ave 427960 max 427960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427960
Ave neighs/atom = 106.99
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 = 292.525757382033, Press = -4.50361083025854
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13136.608   -13136.608   -13289.519   -13289.519    295.81641    295.81641    66434.808    66434.808    530.11673    530.11673 
   14000    -13136.15    -13136.15   -13288.055   -13288.055    293.87029    293.87029    66450.995    66450.995    402.52198    402.52198 
Loop time of 34.2828 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.520 ns/day, 9.523 hours/ns, 29.169 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.496     | 33.496     | 33.496     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099253   | 0.099253   | 0.099253   |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.57763    | 0.57763    | 0.57763    |   0.0 |  1.68
Other   |            | 0.1101     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428378 ave 428378 max 428378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428378
Ave neighs/atom = 107.094
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 = 292.729909939585, Press = -5.64868715646866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -13136.15    -13136.15   -13288.055   -13288.055    293.87029    293.87029    66450.995    66450.995    402.52198    402.52198 
   15000    -13139.95    -13139.95   -13290.512   -13290.512    291.27276    291.27276     66444.75     66444.75    281.86712    281.86712 
Loop time of 34.2105 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.526 ns/day, 9.503 hours/ns, 29.231 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.303     | 33.303     | 33.303     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12929    | 0.12929    | 0.12929    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.60835    | 0.60835    | 0.60835    |   0.0 |  1.78
Other   |            | 0.17       |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428268 ave 428268 max 428268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428268
Ave neighs/atom = 107.067
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 = 292.8309207442, Press = -7.67329855921266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13139.95    -13139.95   -13290.512   -13290.512    291.27276    291.27276     66444.75     66444.75    281.86712    281.86712 
   16000   -13135.975   -13135.975   -13290.202   -13290.202    298.36216    298.36216    66517.449    66517.449   -388.76378   -388.76378 
Loop time of 33.9443 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.545 ns/day, 9.429 hours/ns, 29.460 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.157     | 33.157     | 33.157     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12946    | 0.12946    | 0.12946    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.60755    | 0.60755    | 0.60755    |   0.0 |  1.79
Other   |            | 0.04999    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427836 ave 427836 max 427836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427836
Ave neighs/atom = 106.959
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 = 292.791811473876, Press = -5.10712857629958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13135.975   -13135.975   -13290.202   -13290.202    298.36216    298.36216    66517.449    66517.449   -388.76378   -388.76378 
   17000   -13134.296   -13134.296   -13285.612   -13285.612     292.7313     292.7313    66530.421    66530.421   -312.28691   -312.28691 
Loop time of 34.3045 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.519 ns/day, 9.529 hours/ns, 29.151 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.499     | 33.499     | 33.499     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15919    | 0.15919    | 0.15919    |   0.0 |  0.46
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.50632    | 0.50632    | 0.50632    |   0.0 |  1.48
Other   |            | 0.1402     |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426292 ave 426292 max 426292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426292
Ave neighs/atom = 106.573
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 = 292.709384743779, Press = -2.67093432758956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13134.296   -13134.296   -13285.612   -13285.612     292.7313     292.7313    66530.421    66530.421   -312.28691   -312.28691 
   18000   -13139.221   -13139.221   -13285.542   -13285.542    283.06767    283.06767    66521.036    66521.036   -404.21851   -404.21851 
Loop time of 33.678 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.565 ns/day, 9.355 hours/ns, 29.693 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.813     | 32.813     | 32.813     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1493     | 0.1493     | 0.1493     |   0.0 |  0.44
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.60611    | 0.60611    | 0.60611    |   0.0 |  1.80
Other   |            | 0.11       |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426522 ave 426522 max 426522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426522
Ave neighs/atom = 106.63
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 = 292.856118936226, Press = -2.10516019681923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13139.221   -13139.221   -13285.542   -13285.542    283.06767    283.06767    66521.036    66521.036   -404.21851   -404.21851 
   19000   -13132.121   -13132.121    -13285.65    -13285.65     297.0124     297.0124    66543.151    66543.151   -575.45132   -575.45132 
Loop time of 32.7676 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.637 ns/day, 9.102 hours/ns, 30.518 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.002     | 32.002     | 32.002     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099358   | 0.099358   | 0.099358   |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.58668    | 0.58668    | 0.58668    |   0.0 |  1.79
Other   |            | 0.07984    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426564 ave 426564 max 426564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426564
Ave neighs/atom = 106.641
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 = 292.991619113318, Press = -1.03025277568379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13132.121   -13132.121    -13285.65    -13285.65     297.0124     297.0124    66543.151    66543.151   -575.45132   -575.45132 
   20000    -13141.02    -13141.02   -13287.862   -13287.862    284.07545    284.07545     66521.94     66521.94   -571.87362   -571.87362 
Loop time of 32.347 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.671 ns/day, 8.985 hours/ns, 30.915 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.151     | 31.151     | 31.151     |   0.0 | 96.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16901    | 0.16901    | 0.16901    |   0.0 |  0.52
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.91673    | 0.91673    | 0.91673    |   0.0 |  2.83
Other   |            | 0.1099     |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426372 ave 426372 max 426372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426372
Ave neighs/atom = 106.593
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
66482.5846019776

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0