# 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 2.850998893380165*${_u_distance}
variable latticeconst_converted equal 2.850998893380165*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85099889338017
Lattice spacing in x,y,z = 2.8509989 2.8509989 2.8509989
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 (28.509989 28.509989 28.509989)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

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


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23173.4740665253    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4740665253/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4740665253/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4740665253/(1*1*${_u_distance})
variable      V0_metal equal 23173.4740665253/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23173.4740665253*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23173.4740665253 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8489.4168   -8489.4168   -8559.9963   -8559.9963       273.15       273.15    23173.474    23173.474    3253.1742    3253.1742 
    1000   -8422.5117   -8422.5117   -8490.0553   -8490.0553    261.40049    261.40049     23467.16     23467.16    1513.6374    1513.6374 
Loop time of 62.8045 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.376 ns/day, 17.446 hours/ns, 15.922 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.643     | 62.643     | 62.643     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026217   | 0.026217   | 0.026217   |   0.0 |  0.04
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.12442    | 0.12442    | 0.12442    |   0.0 |  0.20
Other   |            | 0.0106     |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8422.5117   -8422.5117   -8490.0553   -8490.0553    261.40049    261.40049     23467.16     23467.16    1513.6374    1513.6374 
    2000   -8418.5209   -8418.5209   -8490.5265   -8490.5265    278.66891    278.66891    23497.762    23497.762   -686.70509   -686.70509 
Loop time of 59.1944 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.460 ns/day, 16.443 hours/ns, 16.893 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.027     | 59.027     | 59.027     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026311   | 0.026311   | 0.026311   |   0.0 |  0.04
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.13054    | 0.13054    | 0.13054    |   0.0 |  0.22
Other   |            | 0.01066    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4132.00 ave        4132 max        4132 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:      245448.0 ave      245448 max      245448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 245448
Ave neighs/atom = 122.72400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8418.5209   -8418.5209   -8490.5265   -8490.5265    278.66891    278.66891    23497.762    23497.762   -686.70509   -686.70509 
    3000   -8423.3281   -8423.3281   -8493.5071   -8493.5071    271.60003    271.60003    23476.321    23476.321    276.15052    276.15052 
Loop time of 61.5993 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.403 ns/day, 17.111 hours/ns, 16.234 timesteps/s
75.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.409     | 61.409     | 61.409     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026203   | 0.026203   | 0.026203   |   0.0 |  0.04
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.15356    | 0.15356    | 0.15356    |   0.0 |  0.25
Other   |            | 0.0106     |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4139.00 ave        4139 max        4139 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:      244718.0 ave      244718 max      244718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 244718
Ave neighs/atom = 122.35900
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8423.3281   -8423.3281   -8493.5071   -8493.5071    271.60003    271.60003    23476.321    23476.321    276.15052    276.15052 
    4000   -8418.7684   -8418.7684   -8491.1078   -8491.1078    279.96069    279.96069    23488.612    23488.612   -94.594305   -94.594305 
Loop time of 57.5808 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.500 ns/day, 15.995 hours/ns, 17.367 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.436     | 57.436     | 57.436     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02907    | 0.02907    | 0.02907    |   0.0 |  0.05
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.10542    | 0.10542    | 0.10542    |   0.0 |  0.18
Other   |            | 0.01052    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4138.00 ave        4138 max        4138 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:      245206.0 ave      245206 max      245206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 245206
Ave neighs/atom = 122.60300
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8418.7684   -8418.7684   -8491.1078   -8491.1078    279.96069    279.96069    23488.612    23488.612   -94.594305   -94.594305 
    5000   -8422.5224   -8422.5224   -8492.5466   -8492.5466    271.00086    271.00086    23467.577    23467.577    1008.5381    1008.5381 
Loop time of 61.9827 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.394 ns/day, 17.217 hours/ns, 16.134 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.841     | 61.841     | 61.841     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027119   | 0.027119   | 0.027119   |   0.0 |  0.04
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.10421    | 0.10421    | 0.10421    |   0.0 |  0.17
Other   |            | 0.01062    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4130.00 ave        4130 max        4130 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:      245060.0 ave      245060 max      245060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 245060
Ave neighs/atom = 122.53000
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 = 270.658291168036, Press = -11.6149566640992
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8422.5224   -8422.5224   -8492.5466   -8492.5466    271.00086    271.00086    23467.577    23467.577    1008.5381    1008.5381 
    6000   -8422.8934   -8422.8934   -8492.9026   -8492.9026    270.94303    270.94303    23502.338    23502.338   -1774.3395   -1774.3395 
Loop time of 59.9654 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.441 ns/day, 16.657 hours/ns, 16.676 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.806     | 59.806     | 59.806     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026267   | 0.026267   | 0.026267   |   0.0 |  0.04
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.12236    | 0.12236    | 0.12236    |   0.0 |  0.20
Other   |            | 0.01067    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4140.00 ave        4140 max        4140 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:      245496.0 ave      245496 max      245496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 245496
Ave neighs/atom = 122.74800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.896157697532, Press = -44.8776271998179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8422.8934   -8422.8934   -8492.9026   -8492.9026    270.94303    270.94303    23502.338    23502.338   -1774.3395   -1774.3395 
    7000    -8419.885    -8419.885   -8492.3462   -8492.3462     280.4324     280.4324     23465.51     23465.51     1391.272     1391.272 
Loop time of 62.1121 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.391 ns/day, 17.253 hours/ns, 16.100 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.919     | 61.919     | 61.919     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027447   | 0.027447   | 0.027447   |   0.0 |  0.04
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.11527    | 0.11527    | 0.11527    |   0.0 |  0.19
Other   |            | 0.05058    |            |       |  0.08

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4132.00 ave        4132 max        4132 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:      244734.0 ave      244734 max      244734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 244734
Ave neighs/atom = 122.36700
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 = 271.725317344815, Press = 19.1765096463621
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -8419.885    -8419.885   -8492.3462   -8492.3462     280.4324     280.4324     23465.51     23465.51     1391.272     1391.272 
    8000   -8421.3118   -8421.3118   -8492.3355   -8492.3355    274.86896    274.86896    23528.645    23528.645   -3493.9997   -3493.9997 
Loop time of 60.2927 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.433 ns/day, 16.748 hours/ns, 16.586 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.127     | 60.127     | 60.127     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046493   | 0.046493   | 0.046493   |   0.0 |  0.08
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.088254   | 0.088254   | 0.088254   |   0.0 |  0.15
Other   |            | 0.03071    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4131.00 ave        4131 max        4131 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:      245482.0 ave      245482 max      245482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 245482
Ave neighs/atom = 122.74100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.214058468014, Press = -10.2413231766728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8421.3118   -8421.3118   -8492.3355   -8492.3355    274.86896    274.86896    23528.645    23528.645   -3493.9997   -3493.9997 
    9000   -8417.5811   -8417.5811   -8488.7539   -8488.7539    275.44594    275.44594    23447.054    23447.054    3751.1257    3751.1257 
Loop time of 60.5137 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.428 ns/day, 16.809 hours/ns, 16.525 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.365     | 60.365     | 60.365     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027587   | 0.027587   | 0.027587   |   0.0 |  0.05
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.11029    | 0.11029    | 0.11029    |   0.0 |  0.18
Other   |            | 0.01099    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4135.00 ave        4135 max        4135 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:      244422.0 ave      244422 max      244422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 244422
Ave neighs/atom = 122.21100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.877313504151, Press = -0.97073243100875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8417.5811   -8417.5811   -8488.7539   -8488.7539    275.44594    275.44594    23447.054    23447.054    3751.1257    3751.1257 
   10000   -8422.5735   -8422.5735   -8491.7495   -8491.7495    267.71855    267.71855    23494.289    23494.289   -627.60524   -627.60524 
Loop time of 57.5012 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.503 ns/day, 15.973 hours/ns, 17.391 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.355     | 57.355     | 57.355     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027131   | 0.027131   | 0.027131   |   0.0 |  0.05
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.10706    | 0.10706    | 0.10706    |   0.0 |  0.19
Other   |            | 0.01147    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4134.00 ave        4134 max        4134 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:      245876.0 ave      245876 max      245876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 245876
Ave neighs/atom = 122.93800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
23484.8035113305

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0