# 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 2.836713165044785*${_u_distance}
variable latticeconst_converted equal 2.836713165044785*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.83671316504478
Lattice spacing in x,y,z = 2.83671 2.83671 2.83671
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.3671 28.3671 28.3671)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000533104 secs

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

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style reax/c /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKqH3fS/lmp_control safezone 2.0 mincap 100
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKqH3fS/ffield.reax.Fe_O_C_H Fe
Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKqH3fS/ffield.reax.Fe_O_C_H with DATE: 2011-02-18
fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
#=== 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 22826.8651204268    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22826.8651204268/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22826.8651204268/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 22826.8651204268/(1*1*${_u_distance})
variable      V0_metal equal 22826.8651204268/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 22826.8651204268*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 22826.8651204268 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1000
timestep ${timestep_converted}
timestep 1

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*1000
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*0.986923266716013
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1000

# 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 273.15 273.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso 0 0 1000

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/23.0605480120695
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/23.0605480120695
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/0.986923266716013
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: 4000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off, ghost
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 444.8 | 444.8 | 444.8 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -205244.81   -8900.2573   -206872.41   -8970.8368       273.15       273.15    22826.865    22826.865    3259.3684    3302.5551 
    1000   -203588.56   -8828.4353   -205205.97   -8898.5729    271.43992    271.43992    22840.374    22840.374     929.4261    941.74099 
Loop time of 359.661 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.240 ns/day, 99.906 hours/ns, 2.780 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 303.62     | 303.62     | 303.62     |   0.0 | 84.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1026     | 0.1026     | 0.1026     |   0.0 |  0.03
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 55.913     | 55.913     | 55.913     |   0.0 | 15.55
Other   |            | 0.01997    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    854124 ave 854124 max 854124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 854124
Ave neighs/atom = 427.062
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) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -203588.56   -8828.4353   -205205.97   -8898.5729    271.43992    271.43992    22840.374    22840.374     929.4261    941.74099 
    2000   -203538.04   -8826.2449   -205185.46   -8897.6837    276.47558    276.47558    22858.816    22858.816   -289.11167    -292.9424 
Loop time of 376.306 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.230 ns/day, 104.529 hours/ns, 2.657 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 318.18     | 318.18     | 318.18     |   0.0 | 84.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091512   | 0.091512   | 0.091512   |   0.0 |  0.02
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 58.003     | 58.003     | 58.003     |   0.0 | 15.41
Other   |            | 0.03255    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    873972 ave 873972 max 873972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 873972
Ave neighs/atom = 436.986
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) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -203538.04   -8826.2449   -205185.46   -8897.6837    276.47558    276.47558    22858.816    22858.816   -289.11167    -292.9424 
    3000   -203612.42   -8829.4701   -205218.67   -8899.1239    269.56734    269.56734    22895.161    22895.161   -2965.4938   -3004.7866 
Loop time of 378.929 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.228 ns/day, 105.258 hours/ns, 2.639 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 319.64     | 319.64     | 319.64     |   0.0 | 84.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089146   | 0.089146   | 0.089146   |   0.0 |  0.02
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 59.177     | 59.177     | 59.177     |   0.0 | 15.62
Other   |            | 0.01893    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    873046 ave 873046 max 873046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 873046
Ave neighs/atom = 436.523
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) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -203612.42   -8829.4701   -205218.67   -8899.1239    269.56734    269.56734    22895.161    22895.161   -2965.4938   -3004.7866 
    4000   -203544.45   -8826.5229   -205089.74   -8893.5326    259.33467    259.33467    22882.019    22882.019   -2605.5358   -2640.0591 
Loop time of 371.221 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.233 ns/day, 103.117 hours/ns, 2.694 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 312.94     | 312.94     | 312.94     |   0.0 | 84.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12432    | 0.12432    | 0.12432    |   0.0 |  0.03
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 58.135     | 58.135     | 58.135     |   0.0 | 15.66
Other   |            | 0.01937    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    871194 ave 871194 max 871194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 871194
Ave neighs/atom = 435.597
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) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -203544.45   -8826.5229   -205089.74   -8893.5326    259.33467    259.33467    22882.019    22882.019   -2605.5358   -2640.0591 
    5000   -203615.76   -8829.6151   -205257.81   -8900.8212    275.57474    275.57474    22877.783    22877.783   -1964.5891   -1990.6199 
Loop time of 372.65 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.232 ns/day, 103.514 hours/ns, 2.683 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 315.32     | 315.32     | 315.32     |   0.0 | 84.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077234   | 0.077234   | 0.077234   |   0.0 |  0.02
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 57.203     | 57.203     | 57.203     |   0.0 | 15.35
Other   |            | 0.04755    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    872844 ave 872844 max 872844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 872844
Ave neighs/atom = 436.422
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 = 267.103345135221, Press = 275.043369895481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -203615.76   -8829.6151   -205257.81   -8900.8212    275.57474    275.57474    22877.783    22877.783   -1964.5891   -1990.6199 
    6000   -203563.73   -8827.3587   -205239.62   -8900.0321    281.25342    281.25342    22857.875    22857.875    -260.9958   -264.45399 
Loop time of 380.814 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.227 ns/day, 105.782 hours/ns, 2.626 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 322.61     | 322.61     | 322.61     |   0.0 | 84.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091437   | 0.091437   | 0.091437   |   0.0 |  0.02
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 58.089     | 58.089     | 58.089     |   0.0 | 15.25
Other   |            | 0.01953    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    872302 ave 872302 max 872302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 872302
Ave neighs/atom = 436.151
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 = 272.279143820254, Press = 51.7614407288118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -203563.73   -8827.3587   -205239.62   -8900.0321    281.25342    281.25342    22857.875    22857.875    -260.9958   -264.45399 
    7000    -203622.6   -8829.9114   -205229.52   -8899.5942     269.6796     269.6796    22845.575    22845.575    361.91931    366.71474 
Loop time of 378.875 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.228 ns/day, 105.243 hours/ns, 2.639 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 319.51     | 319.51     | 319.51     |   0.0 | 84.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077623   | 0.077623   | 0.077623   |   0.0 |  0.02
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 59.251     | 59.251     | 59.251     |   0.0 | 15.64
Other   |            | 0.03232    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    872948 ave 872948 max 872948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 872948
Ave neighs/atom = 436.474
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 = 272.55567610818, Press = 55.1947528970769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -203622.6   -8829.9114   -205229.52   -8899.5942     269.6796     269.6796    22845.575    22845.575    361.91931    366.71474 
    8000   -203531.47   -8825.9599   -205245.48   -8900.2862    287.65031    287.65031     22888.68     22888.68   -2296.7998   -2327.2323 
Loop time of 372.983 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.232 ns/day, 103.606 hours/ns, 2.681 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 315.87     | 315.87     | 315.87     |   0.0 | 84.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11043    | 0.11043    | 0.11043    |   0.0 |  0.03
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 56.986     | 56.986     | 56.986     |   0.0 | 15.28
Other   |            | 0.01883    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    873713 ave 873713 max 873713 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 873713
Ave neighs/atom = 436.856
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 = 272.204886587158, Press = 50.8820100972517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -203531.47   -8825.9599   -205245.48   -8900.2862    287.65031    287.65031     22888.68     22888.68   -2296.7998   -2327.2323 
    9000   -203606.62   -8829.2187   -205173.15   -8897.1497    262.89972    262.89972    22873.241    22873.241   -1781.6166    -1805.223 
Loop time of 373.643 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.231 ns/day, 103.790 hours/ns, 2.676 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 316.21     | 316.21     | 316.21     |   0.0 | 84.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1024     | 0.1024     | 0.1024     |   0.0 |  0.03
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 57.308     | 57.308     | 57.308     |   0.0 | 15.34
Other   |            | 0.0189     |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    871776 ave 871776 max 871776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 871776
Ave neighs/atom = 435.888
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 = 272.695806238606, Press = 15.587439647979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -203606.62   -8829.2187   -205173.15   -8897.1497    262.89972    262.89972    22873.241    22873.241   -1781.6166    -1805.223 
   10000   -203537.44   -8826.2186   -205089.14   -8893.5067     260.4122     260.4122    22873.425    22873.425   -1884.7815   -1909.7549 
Loop time of 371.386 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.233 ns/day, 103.163 hours/ns, 2.693 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 314.08     | 314.08     | 314.08     |   0.0 | 84.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077842   | 0.077842   | 0.077842   |   0.0 |  0.02
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 57.205     | 57.205     | 57.205     |   0.0 | 15.40
Other   |            | 0.01918    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    872925 ave 872925 max 872925 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 872925
Ave neighs/atom = 436.462
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 = 273.31742732393, Press = 7.91694646661275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -203537.44   -8826.2186   -205089.14   -8893.5067     260.4122     260.4122    22873.425    22873.425   -1884.7815   -1909.7549 
   11000   -203586.96   -8828.3661   -205243.71   -8900.2095    278.04168    278.04168    22866.935    22866.935   -936.80099   -949.21361 
Loop time of 376.995 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.229 ns/day, 104.721 hours/ns, 2.653 timesteps/s
75.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 317.85     | 317.85     | 317.85     |   0.0 | 84.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10311    | 0.10311    | 0.10311    |   0.0 |  0.03
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 59.021     | 59.021     | 59.021     |   0.0 | 15.66
Other   |            | 0.01886    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    872821 ave 872821 max 872821 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 872821
Ave neighs/atom = 436.411
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 = 273.479030591753, Press = 2.07549095608937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -203586.96   -8828.3661   -205243.71   -8900.2095    278.04168    278.04168    22866.935    22866.935   -936.80099   -949.21361 
   12000   -203558.23   -8827.1201   -205159.12   -8896.5414    268.66758    268.66758    22830.251    22830.251    1283.2588     1300.262 
Loop time of 368.851 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.234 ns/day, 102.459 hours/ns, 2.711 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 311.87     | 311.87     | 311.87     |   0.0 | 84.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077294   | 0.077294   | 0.077294   |   0.0 |  0.02
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 56.885     | 56.885     | 56.885     |   0.0 | 15.42
Other   |            | 0.01909    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    872577 ave 872577 max 872577 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 872577
Ave neighs/atom = 436.288
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 = 273.696620041997, Press = -6.55340498816222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -203558.23   -8827.1201   -205159.12   -8896.5414    268.66758    268.66758    22830.251    22830.251    1283.2588     1300.262 
   13000   -203544.37   -8826.5191   -205202.66   -8898.4293    278.29981    278.29981     22804.35     22804.35    3321.5571    3365.5678 
Loop time of 374.022 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.231 ns/day, 103.895 hours/ns, 2.674 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 314.59     | 314.59     | 314.59     |   0.0 | 84.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13224    | 0.13224    | 0.13224    |   0.0 |  0.04
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 59.272     | 59.272     | 59.272     |   0.0 | 15.85
Other   |            | 0.03185    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    874591 ave 874591 max 874591 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 874591
Ave neighs/atom = 437.296
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 = 273.766517760703, Press = -1.40647503578442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -203544.37   -8826.5191   -205202.66   -8898.4293    278.29981    278.29981     22804.35     22804.35    3321.5571    3365.5678 
   14000   -203554.89   -8826.9756    -205141.3   -8895.7687    266.23648    266.23648    22812.332    22812.332    2650.3093    2685.4259 
Loop time of 374.613 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.231 ns/day, 104.059 hours/ns, 2.669 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 316.4      | 316.4      | 316.4      |   0.0 | 84.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08987    | 0.08987    | 0.08987    |   0.0 |  0.02
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 58.101     | 58.101     | 58.101     |   0.0 | 15.51
Other   |            | 0.01906    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    875486 ave 875486 max 875486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 875486
Ave neighs/atom = 437.743
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 = 273.877631911456, Press = 5.11052863119238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -203554.89   -8826.9756    -205141.3   -8895.7687    266.23648    266.23648    22812.332    22812.332    2650.3093    2685.4259 
   15000   -203577.28   -8827.9462   -205150.54   -8896.1695    264.03115    264.03115    22818.935    22818.935    2086.7281    2114.3772 
Loop time of 371.13 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.233 ns/day, 103.092 hours/ns, 2.694 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 313.72     | 313.72     | 313.72     |   0.0 | 84.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10428    | 0.10428    | 0.10428    |   0.0 |  0.03
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 57.282     | 57.282     | 57.282     |   0.0 | 15.43
Other   |            | 0.01895    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    875437 ave 875437 max 875437 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 875437
Ave neighs/atom = 437.719
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 = 273.676564889543, Press = 4.97638907265742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446.1 | 446.1 | 446.1 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -203577.28   -8827.9462   -205150.54   -8896.1695    264.03115    264.03115    22818.935    22818.935    2086.7281    2114.3772 
   16000   -203538.37   -8826.2592   -205184.61   -8897.6469    276.27791    276.27791     22842.43     22842.43    696.16858    705.39281 
Loop time of 373.267 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.231 ns/day, 103.685 hours/ns, 2.679 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 314.9      | 314.9      | 314.9      |   0.0 | 84.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09113    | 0.09113    | 0.09113    |   0.0 |  0.02
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 58.257     | 58.257     | 58.257     |   0.0 | 15.61
Other   |            | 0.01918    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    874967 ave 874967 max 874967 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 874967
Ave neighs/atom = 437.483
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 = 273.584312330826, Press = 5.88214239761116
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -203538.37   -8826.2592   -205184.61   -8897.6469    276.27791    276.27791     22842.43     22842.43    696.16858    705.39281 
   17000   -203683.63   -8832.5579   -205233.86   -8899.7826    260.16644    260.16644     22843.68     22843.68    669.66198      678.535 
Loop time of 371.053 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.233 ns/day, 103.070 hours/ns, 2.695 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 312.42     | 312.42     | 312.42     |   0.0 | 84.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10281    | 0.10281    | 0.10281    |   0.0 |  0.03
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 58.483     | 58.483     | 58.483     |   0.0 | 15.76
Other   |            | 0.05087    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    873802 ave 873802 max 873802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 873802
Ave neighs/atom = 436.901
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 = 273.416624239554, Press = 6.69177730571979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -203683.63   -8832.5579   -205233.86   -8899.7826    260.16644    260.16644     22843.68     22843.68    669.66198      678.535 
   18000   -203566.52   -8827.4799    -205168.1   -8896.9308    268.78195    268.78195    22863.784    22863.784    -904.8016   -916.79022 
Loop time of 375.209 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.230 ns/day, 104.225 hours/ns, 2.665 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 316.84     | 316.84     | 316.84     |   0.0 | 84.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10239    | 0.10239    | 0.10239    |   0.0 |  0.03
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 58.233     | 58.233     | 58.233     |   0.0 | 15.52
Other   |            | 0.02915    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    873650 ave 873650 max 873650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 873650
Ave neighs/atom = 436.825
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 = 273.289990159094, Press = 6.35892659224408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -203566.52   -8827.4799    -205168.1   -8896.9308    268.78195    268.78195    22863.784    22863.784    -904.8016   -916.79022 
   19000   -203610.73   -8829.3966    -205205.2   -8898.5395    267.58978    267.58978    22902.968    22902.968   -3577.8899    -3625.297 
Loop time of 368.444 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.234 ns/day, 102.346 hours/ns, 2.714 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 310.65     | 310.65     | 310.65     |   0.0 | 84.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07912    | 0.07912    | 0.07912    |   0.0 |  0.02
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 57.694     | 57.694     | 57.694     |   0.0 | 15.66
Other   |            | 0.01916    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    872976 ave 872976 max 872976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 872976
Ave neighs/atom = 436.488
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 = 273.309498948316, Press = 3.71415354888039
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 446 | 446 | 446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -203610.73   -8829.3966    -205205.2   -8898.5395    267.58978    267.58978    22902.968    22902.968   -3577.8899    -3625.297 
   20000   -203552.59   -8826.8755   -205246.03   -8900.3101    284.19947    284.19947    22882.872    22882.872   -1966.9907   -1993.0533 
Loop time of 367.573 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.235 ns/day, 102.104 hours/ns, 2.721 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    | 309.61     | 309.61     | 309.61     |   0.0 | 84.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089347   | 0.089347   | 0.089347   |   0.0 |  0.02
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 57.858     | 57.858     | 57.858     |   0.0 | 15.74
Other   |            | 0.02039    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    871532 ave 871532 max 871532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 871532
Ave neighs/atom = 435.766
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
22852.1757858021

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0