# 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 2.8809780403971668*${_u_distance}
variable latticeconst_converted equal 2.8809780403971668*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88097804039717
Lattice spacing in x,y,z = 2.8809780 2.8809780 2.8809780
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 (28.809780 28.809780 28.809780)
  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 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_ChoiKimSeol_2017_CrMn__MO_671124822359_000
pair_coeff * * Cr
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23912.2170404509    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2170404509/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2170404509/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2170404509/(1*1*${_u_distance})
variable      V0_metal equal 23912.2170404509/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23912.2170404509*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23912.2170404509 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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   -8129.4205   -8129.4205        -8200        -8200       273.15       273.15    23912.217    23912.217    3152.6418    3152.6418 
    1000   -8056.6132   -8056.6132   -8127.3774   -8127.3774    273.86454    273.86454    24137.804    24137.804    565.04853    565.04853 
Loop time of 37.0263 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.333 ns/day, 10.285 hours/ns, 27.008 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.889     | 36.889     | 36.889     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025046   | 0.025046   | 0.025046   |   0.0 |  0.07
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.081978   | 0.081978   | 0.081978   |   0.0 |  0.22
Other   |            | 0.03057    |            |       |  0.08

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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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   -8056.6132   -8056.6132   -8127.3774   -8127.3774    273.86454    273.86454    24137.804    24137.804    565.04853    565.04853 
    2000   -8055.5508   -8055.5508   -8128.5099   -8128.5099    282.35912    282.35912    24168.113    24168.113   -1972.6606   -1972.6606 
Loop time of 38.3326 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.254 ns/day, 10.648 hours/ns, 26.087 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.184     | 38.184     | 38.184     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025602   | 0.025602   | 0.025602   |   0.0 |  0.07
Output  | 3.96e-05   | 3.96e-05   | 3.96e-05   |   0.0 |  0.00
Modify  | 0.11253    | 0.11253    | 0.11253    |   0.0 |  0.29
Other   |            | 0.01068    |            |       |  0.03

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:      208358.0 ave      208358 max      208358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208358
Ave neighs/atom = 104.17900
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   -8055.5508   -8055.5508   -8128.5099   -8128.5099    282.35912    282.35912    24168.113    24168.113   -1972.6606   -1972.6606 
    3000   -8058.5909   -8058.5909   -8127.0696   -8127.0696    265.01953    265.01953    24141.842    24141.842   -207.20114   -207.20114 
Loop time of 36.1174 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.392 ns/day, 10.033 hours/ns, 27.687 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.959     | 35.959     | 35.959     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025381   | 0.025381   | 0.025381   |   0.0 |  0.07
Output  | 3.22e-05   | 3.22e-05   | 3.22e-05   |   0.0 |  0.00
Modify  | 0.10232    | 0.10232    | 0.10232    |   0.0 |  0.28
Other   |            | 0.03048    |            |       |  0.08

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:      207846.0 ave      207846 max      207846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207846
Ave neighs/atom = 103.92300
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   -8058.5909   -8058.5909   -8127.0696   -8127.0696    265.01953    265.01953    24141.842    24141.842   -207.20114   -207.20114 
    4000   -8054.5981   -8054.5981    -8129.171    -8129.171    288.60501    288.60501    24142.513    24142.513   -171.54564   -171.54564 
Loop time of 37.4393 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.308 ns/day, 10.400 hours/ns, 26.710 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.321     | 37.321     | 37.321     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025851   | 0.025851   | 0.025851   |   0.0 |  0.07
Output  | 3.25e-05   | 3.25e-05   | 3.25e-05   |   0.0 |  0.00
Modify  | 0.082307   | 0.082307   | 0.082307   |   0.0 |  0.22
Other   |            | 0.01057    |            |       |  0.03

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:      208190.0 ave      208190 max      208190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208190
Ave neighs/atom = 104.09500
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   -8054.5981   -8054.5981    -8129.171    -8129.171    288.60501    288.60501    24142.513    24142.513   -171.54564   -171.54564 
    5000   -8058.9856   -8058.9856   -8126.6419   -8126.6419    261.83701    261.83701    24144.825    24144.825   -111.28162   -111.28162 
Loop time of 37.6065 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.297 ns/day, 10.446 hours/ns, 26.591 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.469     | 37.469     | 37.469     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025092   | 0.025092   | 0.025092   |   0.0 |  0.07
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.10235    | 0.10235    | 0.10235    |   0.0 |  0.27
Other   |            | 0.01041    |            |       |  0.03

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:      208290.0 ave      208290 max      208290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208290
Ave neighs/atom = 104.14500
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 = 268.612558384968, Press = 125.672086351257
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   -8058.9856   -8058.9856   -8126.6419   -8126.6419    261.83701    261.83701    24144.825    24144.825   -111.28162   -111.28162 
    6000    -8055.998    -8055.998   -8125.8136   -8125.8136    270.19337    270.19337    24125.977    24125.977    1526.0075    1526.0075 
Loop time of 36.2931 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.381 ns/day, 10.081 hours/ns, 27.553 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.152     | 36.152     | 36.152     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025155   | 0.025155   | 0.025155   |   0.0 |  0.07
Output  | 2.33e-05   | 2.33e-05   | 2.33e-05   |   0.0 |  0.00
Modify  | 0.10538    | 0.10538    | 0.10538    |   0.0 |  0.29
Other   |            | 0.01044    |            |       |  0.03

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:      208070.0 ave      208070 max      208070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208070
Ave neighs/atom = 104.03500
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 = 272.272811484999, Press = 50.0667294279345
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    -8055.998    -8055.998   -8125.8136   -8125.8136    270.19337    270.19337    24125.977    24125.977    1526.0075    1526.0075 
    7000   -8056.6869   -8056.6869   -8127.4343   -8127.4343    273.79969    273.79969    24115.774    24115.774    2131.0414    2131.0414 
Loop time of 38.2197 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.261 ns/day, 10.617 hours/ns, 26.164 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    | 38.077     | 38.077     | 38.077     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02558    | 0.02558    | 0.02558    |   0.0 |  0.07
Output  | 2.33e-05   | 2.33e-05   | 2.33e-05   |   0.0 |  0.00
Modify  | 0.10664    | 0.10664    | 0.10664    |   0.0 |  0.28
Other   |            | 0.01053    |            |       |  0.03

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:      208304.0 ave      208304 max      208304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208304
Ave neighs/atom = 104.15200
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 = 271.399483575003, Press = -16.8493929349235
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   -8056.6869   -8056.6869   -8127.4343   -8127.4343    273.79969    273.79969    24115.774    24115.774    2131.0414    2131.0414 
    8000   -8058.5811   -8058.5811   -8127.0843   -8127.0843    265.11455    265.11455    24166.632    24166.632    -1928.935    -1928.935 
Loop time of 36.3858 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.375 ns/day, 10.107 hours/ns, 27.483 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.264     | 36.264     | 36.264     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025451   | 0.025451   | 0.025451   |   0.0 |  0.07
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.086263   | 0.086263   | 0.086263   |   0.0 |  0.24
Other   |            | 0.01055    |            |       |  0.03

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:      208570.0 ave      208570 max      208570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208570
Ave neighs/atom = 104.28500
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 = 271.67244183743, Press = -15.2893122277716
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   -8058.5811   -8058.5811   -8127.0843   -8127.0843    265.11455    265.11455    24166.632    24166.632    -1928.935    -1928.935 
    9000   -8056.7227   -8056.7227   -8127.1264   -8127.1264    272.46958    272.46958    24160.427    24160.427   -1231.4783   -1231.4783 
Loop time of 40.0864 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.155 ns/day, 11.135 hours/ns, 24.946 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.925     | 39.925     | 39.925     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045123   | 0.045123   | 0.045123   |   0.0 |  0.11
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.10559    | 0.10559    | 0.10559    |   0.0 |  0.26
Other   |            | 0.0105     |            |       |  0.03

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:      207668.0 ave      207668 max      207668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207668
Ave neighs/atom = 103.83400
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 = 271.932649482423, Press = 6.56028237735682
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   -8056.7227   -8056.7227   -8127.1264   -8127.1264    272.46958    272.46958    24160.427    24160.427   -1231.4783   -1231.4783 
   10000   -8058.2238   -8058.2238   -8126.9344   -8126.9344    265.91713    265.91713    24129.399    24129.399    978.70216    978.70216 
Loop time of 38.4137 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.249 ns/day, 10.670 hours/ns, 26.032 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.273     | 38.273     | 38.273     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025266   | 0.025266   | 0.025266   |   0.0 |  0.07
Output  | 2.07e-05   | 2.07e-05   | 2.07e-05   |   0.0 |  0.00
Modify  | 0.085541   | 0.085541   | 0.085541   |   0.0 |  0.22
Other   |            | 0.02961    |            |       |  0.08

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:      207866.0 ave      207866 max      207866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207866
Ave neighs/atom = 103.93300
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 = 272.156823423877, Press = 6.91054855763786
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 
   10000   -8058.2238   -8058.2238   -8126.9344   -8126.9344    265.91713    265.91713    24129.399    24129.399    978.70216    978.70216 
   11000   -8054.0016   -8054.0016   -8127.6734   -8127.6734    285.11738    285.11738    24138.489    24138.489    366.66725    366.66725 
Loop time of 37.8975 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.280 ns/day, 10.527 hours/ns, 26.387 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.753     | 37.753     | 37.753     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025995   | 0.025995   | 0.025995   |   0.0 |  0.07
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.10763    | 0.10763    | 0.10763    |   0.0 |  0.28
Other   |            | 0.01053    |            |       |  0.03

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:      208464.0 ave      208464 max      208464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208464
Ave neighs/atom = 104.23200
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 = 272.475354699265, Press = -1.34414499378267
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 
   11000   -8054.0016   -8054.0016   -8127.6734   -8127.6734    285.11738    285.11738    24138.489    24138.489    366.66725    366.66725 
   12000   -8061.9827   -8061.9827   -8129.7447   -8129.7447    262.24597    262.24597    24149.338    24149.338   -1105.2482   -1105.2482 
Loop time of 35.7871 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.414 ns/day, 9.941 hours/ns, 27.943 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.666     | 35.666     | 35.666     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025327   | 0.025327   | 0.025327   |   0.0 |  0.07
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.085751   | 0.085751   | 0.085751   |   0.0 |  0.24
Other   |            | 0.01045    |            |       |  0.03

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:      208304.0 ave      208304 max      208304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208304
Ave neighs/atom = 104.15200
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 = 272.376128982165, Press = -3.53666693166452
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 
   12000   -8061.9827   -8061.9827   -8129.7447   -8129.7447    262.24597    262.24597    24149.338    24149.338   -1105.2482   -1105.2482 
   13000    -8056.762    -8056.762   -8129.1609   -8129.1609    280.19132    280.19132    24171.559    24171.559    -2485.931    -2485.931 
Loop time of 37.6246 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.296 ns/day, 10.451 hours/ns, 26.578 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.453     | 37.453     | 37.453     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025146   | 0.025146   | 0.025146   |   0.0 |  0.07
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.13534    | 0.13534    | 0.13534    |   0.0 |  0.36
Other   |            | 0.01109    |            |       |  0.03

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:      208062.0 ave      208062 max      208062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208062
Ave neighs/atom = 104.03100
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 = 272.321413254253, Press = 4.54596191574626
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 
   13000    -8056.762    -8056.762   -8129.1609   -8129.1609    280.19132    280.19132    24171.559    24171.559    -2485.931    -2485.931 
   14000   -8056.9985   -8056.9985   -8127.7101   -8127.7101    273.66113    273.66113    24116.555    24116.555    2046.3121    2046.3121 
Loop time of 40.2603 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.146 ns/day, 11.183 hours/ns, 24.838 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    | 40.097     | 40.097     | 40.097     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025879   | 0.025879   | 0.025879   |   0.0 |  0.06
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.1264     | 0.1264     | 0.1264     |   0.0 |  0.31
Other   |            | 0.01048    |            |       |  0.03

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:      207646.0 ave      207646 max      207646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207646
Ave neighs/atom = 103.82300
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 = 272.381208493347, Press = 5.548751083852
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 
   14000   -8056.9985   -8056.9985   -8127.7101   -8127.7101    273.66113    273.66113    24116.555    24116.555    2046.3121    2046.3121 
   15000   -8058.1351   -8058.1351   -8129.3462   -8129.3462    275.59441    275.59441    24112.808    24112.808    1981.5879    1981.5879 
Loop time of 39.3172 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.198 ns/day, 10.921 hours/ns, 25.434 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    | 39.175     | 39.175     | 39.175     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02558    | 0.02558    | 0.02558    |   0.0 |  0.07
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.1056     | 0.1056     | 0.1056     |   0.0 |  0.27
Other   |            | 0.01055    |            |       |  0.03

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:      208632.0 ave      208632 max      208632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208632
Ave neighs/atom = 104.31600
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 = 272.548594360475, Press = -2.10741742666728
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 
   15000   -8058.1351   -8058.1351   -8129.3462   -8129.3462    275.59441    275.59441    24112.808    24112.808    1981.5879    1981.5879 
   16000   -8054.4558   -8054.4558   -8127.1251   -8127.1251    281.23766    281.23766     24160.39     24160.39   -1478.6061   -1478.6061 
Loop time of 38.9659 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.217 ns/day, 10.824 hours/ns, 25.663 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    | 38.824     | 38.824     | 38.824     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045049   | 0.045049   | 0.045049   |   0.0 |  0.12
Output  | 4.17e-05   | 4.17e-05   | 4.17e-05   |   0.0 |  0.00
Modify  | 0.085437   | 0.085437   | 0.085437   |   0.0 |  0.22
Other   |            | 0.01148    |            |       |  0.03

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:      209032.0 ave      209032 max      209032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209032
Ave neighs/atom = 104.51600
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 = 272.603439986437, Press = -2.51534104236099
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 
   16000   -8054.4558   -8054.4558   -8127.1251   -8127.1251    281.23766    281.23766     24160.39     24160.39   -1478.6061   -1478.6061 
   17000   -8057.6738   -8057.6738   -8126.5207   -8126.5207    266.44444    266.44444    24164.876    24164.876   -1867.4574   -1867.4574 
Loop time of 36.4051 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.373 ns/day, 10.113 hours/ns, 27.469 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.214     | 36.214     | 36.214     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04526    | 0.04526    | 0.04526    |   0.0 |  0.12
Output  | 2.31e-05   | 2.31e-05   | 2.31e-05   |   0.0 |  0.00
Modify  | 0.13541    | 0.13541    | 0.13541    |   0.0 |  0.37
Other   |            | 0.01068    |            |       |  0.03

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:      207482.0 ave      207482 max      207482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207482
Ave neighs/atom = 103.74100
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 = 272.859492350076, Press = 1.47759980688436
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 
   17000   -8057.6738   -8057.6738   -8126.5207   -8126.5207    266.44444    266.44444    24164.876    24164.876   -1867.4574   -1867.4574 
   18000   -8053.7618   -8053.7618    -8126.487    -8126.487    281.45416    281.45416    24127.706    24127.706    1409.2755    1409.2755 
Loop time of 38.0345 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.272 ns/day, 10.565 hours/ns, 26.292 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.842     | 37.842     | 37.842     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045748   | 0.045748   | 0.045748   |   0.0 |  0.12
Output  | 2.43e-05   | 2.43e-05   | 2.43e-05   |   0.0 |  0.00
Modify  | 0.13649    | 0.13649    | 0.13649    |   0.0 |  0.36
Other   |            | 0.0106     |            |       |  0.03

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:      207572.0 ave      207572 max      207572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207572
Ave neighs/atom = 103.78600
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 = 273.004554402789, Press = 7.09389487352124
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 
   18000   -8053.7618   -8053.7618    -8126.487    -8126.487    281.45416    281.45416    24127.706    24127.706    1409.2755    1409.2755 
   19000   -8057.8356   -8057.8356   -8128.1096   -8128.1096    271.96772    271.96772    24093.712    24093.712    3749.2879    3749.2879 
Loop time of 38.0635 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.270 ns/day, 10.573 hours/ns, 26.272 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.922     | 37.922     | 37.922     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025188   | 0.025188   | 0.025188   |   0.0 |  0.07
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.10583    | 0.10583    | 0.10583    |   0.0 |  0.28
Other   |            | 0.01057    |            |       |  0.03

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:      208396.0 ave      208396 max      208396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208396
Ave neighs/atom = 104.19800
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
24142.8656152527

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0