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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.368100389838219*${_u_distance}
variable latticeconst_converted equal 3.368100389838219*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.36810038983822
Lattice spacing in x,y,z = 3.3681 3.3681 3.3681
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.681 33.681 33.681)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.020314 secs

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * V
mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 38208.068427331    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 38208.068427331/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 38208.068427331/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 38208.068427331/(1*1*${_u_distance})
variable      V0_metal equal 38208.068427331/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 38208.068427331*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 38208.068427331 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -43743.542   -43743.542   -43819.289   -43819.289       293.15       293.15    38208.068    38208.068    2117.6044    2117.6044 
    1000   -44511.422   -44511.422    -44603.23    -44603.23    355.30919    355.30919    37918.047    37918.047    6763.4942    6763.4942 
Loop time of 56.8751 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.519 ns/day, 15.799 hours/ns, 17.582 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.647     | 54.647     | 54.647     |   0.0 | 96.08
Neigh   | 1.5411     | 1.5411     | 1.5411     |   0.0 |  2.71
Comm    | 0.33882    | 0.33882    | 0.33882    |   0.0 |  0.60
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.32757    | 0.32757    | 0.32757    |   0.0 |  0.58
Other   |            | 0.02024    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20112 ave 20112 max 20112 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82476e+06 ave 3.82476e+06 max 3.82476e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3824762
Ave neighs/atom = 1912.38
Neighbor list builds = 6
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) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -44511.422   -44511.422    -44603.23    -44603.23    355.30919    355.30919    37918.047    37918.047    6763.4942    6763.4942 
    2000   -44617.403   -44617.403   -44688.069   -44688.069    273.48669    273.48669    37919.053    37919.053   -13900.546   -13900.546 
Loop time of 53.2661 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.622 ns/day, 14.796 hours/ns, 18.774 timesteps/s
33.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.389     | 52.389     | 52.389     |   0.0 | 98.35
Neigh   | 0.23909    | 0.23909    | 0.23909    |   0.0 |  0.45
Comm    | 0.41202    | 0.41202    | 0.41202    |   0.0 |  0.77
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.18564    | 0.18564    | 0.18564    |   0.0 |  0.35
Other   |            | 0.03997    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20028 ave 20028 max 20028 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.8323e+06 ave 3.8323e+06 max 3.8323e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3832298
Ave neighs/atom = 1916.15
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -44617.403   -44617.403   -44688.069   -44688.069    273.48669    273.48669    37919.053    37919.053   -13900.546   -13900.546 
    3000   -44602.093   -44602.093   -44679.009   -44679.009    297.67057    297.67057    37877.231    37877.231    4628.1502    4628.1502 
Loop time of 50.7395 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.703 ns/day, 14.094 hours/ns, 19.709 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.26      | 50.26      | 50.26      |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27148    | 0.27148    | 0.27148    |   0.0 |  0.54
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.16794    | 0.16794    | 0.16794    |   0.0 |  0.33
Other   |            | 0.04034    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20041 ave 20041 max 20041 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82524e+06 ave 3.82524e+06 max 3.82524e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3825242
Ave neighs/atom = 1912.62
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) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -44602.093   -44602.093   -44679.009   -44679.009    297.67057    297.67057    37877.231    37877.231    4628.1502    4628.1502 
    4000    -44614.98    -44614.98    -44688.83    -44688.83    285.81043    285.81043    37911.797    37911.797   -10598.244   -10598.244 
Loop time of 47.6222 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.814 ns/day, 13.228 hours/ns, 20.999 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.172     | 47.172     | 47.172     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21061    | 0.21061    | 0.21061    |   0.0 |  0.44
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.19981    | 0.19981    | 0.19981    |   0.0 |  0.42
Other   |            | 0.04001    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20062 ave 20062 max 20062 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82844e+06 ave 3.82844e+06 max 3.82844e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3828442
Ave neighs/atom = 1914.22
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) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -44614.98    -44614.98    -44688.83    -44688.83    285.81043    285.81043    37911.797    37911.797   -10598.244   -10598.244 
    5000   -44606.303   -44606.303     -44684.8     -44684.8      303.793      303.793    37878.276    37878.276    3453.2169    3453.2169 
Loop time of 46.0522 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.876 ns/day, 12.792 hours/ns, 21.715 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.525     | 45.525     | 45.525     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30877    | 0.30877    | 0.30877    |   0.0 |  0.67
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1584     | 0.1584     | 0.1584     |   0.0 |  0.34
Other   |            | 0.06001    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20019 ave 20019 max 20019 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82651e+06 ave 3.82651e+06 max 3.82651e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3826510
Ave neighs/atom = 1913.26
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 = 299.426438503803, Press = 124.101680526379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -44606.303   -44606.303     -44684.8     -44684.8      303.793      303.793    37878.276    37878.276    3453.2169    3453.2169 
    6000   -44609.972   -44609.972   -44683.829   -44683.829    285.83297    285.83297    37874.914    37874.914    5292.2576    5292.2576 
Loop time of 42.3366 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.041 ns/day, 11.760 hours/ns, 23.620 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.895     | 41.895     | 41.895     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23083    | 0.23083    | 0.23083    |   0.0 |  0.55
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.19094    | 0.19094    | 0.19094    |   0.0 |  0.45
Other   |            | 0.02003    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20039 ave 20039 max 20039 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82797e+06 ave 3.82797e+06 max 3.82797e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3827972
Ave neighs/atom = 1913.99
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.21593932959, Press = 5.71849468312128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -44609.972   -44609.972   -44683.829   -44683.829    285.83297    285.83297    37874.914    37874.914    5292.2576    5292.2576 
    7000   -44611.146   -44611.146   -44685.227   -44685.227    286.69959    286.69959    37874.213    37874.213    3745.8688    3745.8688 
Loop time of 43.0506 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.007 ns/day, 11.958 hours/ns, 23.228 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.489     | 42.489     | 42.489     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20954    | 0.20954    | 0.20954    |   0.0 |  0.49
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29199    | 0.29199    | 0.29199    |   0.0 |  0.68
Other   |            | 0.06011    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20016 ave 20016 max 20016 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82859e+06 ave 3.82859e+06 max 3.82859e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3828588
Ave neighs/atom = 1914.29
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 = 293.420437739501, Press = 27.0471941326564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -44611.146   -44611.146   -44685.227   -44685.227    286.69959    286.69959    37874.213    37874.213    3745.8688    3745.8688 
    8000   -44606.396   -44606.396   -44676.988   -44676.988    273.19946    273.19946    37887.887    37887.887    1360.7752    1360.7752 
Loop time of 39.6317 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.180 ns/day, 11.009 hours/ns, 25.232 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.2       | 39.2       | 39.2       |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21941    | 0.21941    | 0.21941    |   0.0 |  0.55
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.13264    | 0.13264    | 0.13264    |   0.0 |  0.33
Other   |            | 0.07993    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20034 ave 20034 max 20034 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82801e+06 ave 3.82801e+06 max 3.82801e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3828012
Ave neighs/atom = 1914.01
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 = 293.012503412289, Press = 0.632582392750919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -44606.396   -44606.396   -44676.988   -44676.988    273.19946    273.19946    37887.887    37887.887    1360.7752    1360.7752 
    9000   -44612.698   -44612.698   -44688.031   -44688.031    291.54578    291.54578    37884.735    37884.735   -500.14526   -500.14526 
Loop time of 38.6669 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.234 ns/day, 10.741 hours/ns, 25.862 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.165     | 38.165     | 38.165     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26885    | 0.26885    | 0.26885    |   0.0 |  0.70
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.19296    | 0.19296    | 0.19296    |   0.0 |  0.50
Other   |            | 0.03992    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20010 ave 20010 max 20010 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82758e+06 ave 3.82758e+06 max 3.82758e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3827576
Ave neighs/atom = 1913.79
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 = 293.125809165624, Press = 2.96269520156959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -44612.698   -44612.698   -44688.031   -44688.031    291.54578    291.54578    37884.735    37884.735   -500.14526   -500.14526 
   10000   -44606.672   -44606.672   -44683.777   -44683.777    298.40786    298.40786    37883.692    37883.692    1827.1427    1827.1427 
Loop time of 38.9769 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.217 ns/day, 10.827 hours/ns, 25.656 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.545     | 38.545     | 38.545     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21999    | 0.21999    | 0.21999    |   0.0 |  0.56
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17216    | 0.17216    | 0.17216    |   0.0 |  0.44
Other   |            | 0.04       |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20042 ave 20042 max 20042 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82742e+06 ave 3.82742e+06 max 3.82742e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3827424
Ave neighs/atom = 1913.71
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 = 293.210917085741, Press = 4.36291103133251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -44606.672   -44606.672   -44683.777   -44683.777    298.40786    298.40786    37883.692    37883.692    1827.1427    1827.1427 
   11000   -44610.373   -44610.373   -44685.191   -44685.191    289.55487    289.55487    37880.949    37880.949    2522.2709    2522.2709 
Loop time of 39.3758 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.194 ns/day, 10.938 hours/ns, 25.396 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.815     | 38.815     | 38.815     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30788    | 0.30788    | 0.30788    |   0.0 |  0.78
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.21273    | 0.21273    | 0.21273    |   0.0 |  0.54
Other   |            | 0.04018    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20030 ave 20030 max 20030 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82729e+06 ave 3.82729e+06 max 3.82729e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3827292
Ave neighs/atom = 1913.65
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 = 293.051852512729, Press = 2.15081189092131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -44610.373   -44610.373   -44685.191   -44685.191    289.55487    289.55487    37880.949    37880.949    2522.2709    2522.2709 
   12000   -44610.045   -44610.045   -44687.307   -44687.307    299.01513    299.01513    37880.589    37880.589    2690.9501    2690.9501 
Loop time of 45.9722 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.879 ns/day, 12.770 hours/ns, 21.752 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.218     | 45.218     | 45.218     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.37989    | 0.37989    | 0.37989    |   0.0 |  0.83
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29361    | 0.29361    | 0.29361    |   0.0 |  0.64
Other   |            | 0.08023    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20043 ave 20043 max 20043 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82709e+06 ave 3.82709e+06 max 3.82709e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3827094
Ave neighs/atom = 1913.55
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 = 293.212000670209, Press = 3.19807892068962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -44610.045   -44610.045   -44687.307   -44687.307    299.01513    299.01513    37880.589    37880.589    2690.9501    2690.9501 
   13000   -44607.423   -44607.423   -44683.084   -44683.084      292.816      292.816    37896.817    37896.817   -3656.0737   -3656.0737 
Loop time of 45.7578 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.888 ns/day, 12.710 hours/ns, 21.854 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.114     | 45.114     | 45.114     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36912    | 0.36912    | 0.36912    |   0.0 |  0.81
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23411    | 0.23411    | 0.23411    |   0.0 |  0.51
Other   |            | 0.04014    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20043 ave 20043 max 20043 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.8275e+06 ave 3.8275e+06 max 3.8275e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3827504
Ave neighs/atom = 1913.75
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 = 293.107903973251, Press = 4.01431517686825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -44607.423   -44607.423   -44683.084   -44683.084      292.816      292.816    37896.817    37896.817   -3656.0737   -3656.0737 
   14000   -44611.796   -44611.796   -44687.014   -44687.014    291.10166    291.10166    37883.911    37883.911    1095.5378    1095.5378 
Loop time of 46.1542 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.872 ns/day, 12.821 hours/ns, 21.666 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.651     | 45.651     | 45.651     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2692     | 0.2692     | 0.2692     |   0.0 |  0.58
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15374    | 0.15374    | 0.15374    |   0.0 |  0.33
Other   |            | 0.08005    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20021 ave 20021 max 20021 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82646e+06 ave 3.82646e+06 max 3.82646e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3826464
Ave neighs/atom = 1913.23
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 = 293.144661101969, Press = -2.68258380437073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -44611.796   -44611.796   -44687.014   -44687.014    291.10166    291.10166    37883.911    37883.911    1095.5378    1095.5378 
   15000   -44607.012   -44607.012   -44685.508   -44685.508    303.78516    303.78516    37869.211    37869.211    7054.6354    7054.6354 
Loop time of 43.3328 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.994 ns/day, 12.037 hours/ns, 23.077 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.618     | 42.618     | 42.618     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30031    | 0.30031    | 0.30031    |   0.0 |  0.69
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.31471    | 0.31471    | 0.31471    |   0.0 |  0.73
Other   |            | 0.1002     |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20052 ave 20052 max 20052 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82737e+06 ave 3.82737e+06 max 3.82737e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3827366
Ave neighs/atom = 1913.68
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 = 293.168065091311, Press = 6.03880256393537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -44607.012   -44607.012   -44685.508   -44685.508    303.78516    303.78516    37869.211    37869.211    7054.6354    7054.6354 
   16000   -44610.662   -44610.662   -44685.193   -44685.193    288.44322    288.44322    37890.544    37890.544   -1381.4499   -1381.4499 
Loop time of 44.4205 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.945 ns/day, 12.339 hours/ns, 22.512 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.922     | 43.922     | 43.922     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23857    | 0.23857    | 0.23857    |   0.0 |  0.54
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23925    | 0.23925    | 0.23925    |   0.0 |  0.54
Other   |            | 0.02016    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20048 ave 20048 max 20048 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.8288e+06 ave 3.8288e+06 max 3.8288e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3828800
Ave neighs/atom = 1914.4
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 = 293.10619863825, Press = 2.25829772149576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -44610.662   -44610.662   -44685.193   -44685.193    288.44322    288.44322    37890.544    37890.544   -1381.4499   -1381.4499 
   17000   -44609.175   -44609.175   -44685.266   -44685.266    294.48052    294.48052    37888.032    37888.032    18.455219    18.455219 
Loop time of 44.4646 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.943 ns/day, 12.351 hours/ns, 22.490 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.881     | 43.881     | 43.881     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24906    | 0.24906    | 0.24906    |   0.0 |  0.56
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29428    | 0.29428    | 0.29428    |   0.0 |  0.66
Other   |            | 0.04042    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20024 ave 20024 max 20024 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82628e+06 ave 3.82628e+06 max 3.82628e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3826278
Ave neighs/atom = 1913.14
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 = 293.180976796051, Press = -0.431904352168981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -44609.175   -44609.175   -44685.266   -44685.266    294.48052    294.48052    37888.032    37888.032    18.455219    18.455219 
   18000   -44608.244   -44608.244    -44684.56    -44684.56    295.35325    295.35325    37883.317    37883.317    1210.8647    1210.8647 
Loop time of 43.3629 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.992 ns/day, 12.045 hours/ns, 23.061 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.808     | 42.808     | 42.808     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22938    | 0.22938    | 0.22938    |   0.0 |  0.53
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29482    | 0.29482    | 0.29482    |   0.0 |  0.68
Other   |            | 0.03018    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20018 ave 20018 max 20018 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82732e+06 ave 3.82732e+06 max 3.82732e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3827320
Ave neighs/atom = 1913.66
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 = 293.111083230275, Press = 0.272651572079495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -44608.244   -44608.244    -44684.56    -44684.56    295.35325    295.35325    37883.317    37883.317    1210.8647    1210.8647 
   19000   -44611.752   -44611.752   -44687.614   -44687.614    293.59582    293.59582    37904.376    37904.376   -7608.1167   -7608.1167 
Loop time of 44.3398 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.949 ns/day, 12.317 hours/ns, 22.553 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.796     | 43.796     | 43.796     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26889    | 0.26889    | 0.26889    |   0.0 |  0.61
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.23507    | 0.23507    | 0.23507    |   0.0 |  0.53
Other   |            | 0.04029    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20065 ave 20065 max 20065 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82716e+06 ave 3.82716e+06 max 3.82716e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3827158
Ave neighs/atom = 1913.58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
37887.2227350228

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0