# 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 3.742339283227921*${_u_distance}
variable latticeconst_converted equal 3.742339283227921*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.74233928322792
Lattice spacing in x,y,z = 3.74234 3.74234 3.74234
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (37.4234 37.4234 37.4234)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000222206 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 52411.848285638    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 52411.848285638/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 52411.848285638/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 52411.848285638/(1*1*${_u_distance})
variable      V0_metal equal 52411.848285638/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 52411.848285638*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 52411.848285638 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 = 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) = 17.04 | 17.04 | 17.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -63663.493   -63663.493   -63734.072   -63734.072       273.15       273.15    52411.848    52411.848     1438.105     1438.105 
    1000   -64712.921   -64712.921   -64855.106   -64855.106    550.27162    550.27162    52032.575    52032.575    3959.8558    3959.8558 
Loop time of 26.6908 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.237 ns/day, 7.414 hours/ns, 37.466 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.922     | 25.922     | 25.922     |   0.0 | 97.12
Neigh   | 0.40619    | 0.40619    | 0.40619    |   0.0 |  1.52
Comm    | 0.19743    | 0.19743    | 0.19743    |   0.0 |  0.74
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.14765    | 0.14765    | 0.14765    |   0.0 |  0.55
Other   |            | 0.01752    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16481 ave 16481 max 16481 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:  2.78375e+06 ave 2.78375e+06 max 2.78375e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2783750
Ave neighs/atom = 1391.88
Neighbor list builds = 3
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) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -64712.921   -64712.921   -64855.106   -64855.106    550.27162    550.27162    52032.575    52032.575    3959.8558    3959.8558 
    2000   -64916.526   -64916.526   -64990.433   -64990.433    286.03062    286.03062    51958.256    51958.256    3187.9034    3187.9034 
Loop time of 26.878 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.215 ns/day, 7.466 hours/ns, 37.205 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.52      | 26.52      | 26.52      |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091719   | 0.091719   | 0.091719   |   0.0 |  0.34
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.24785    | 0.24785    | 0.24785    |   0.0 |  0.92
Other   |            | 0.01799    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16516 ave 16516 max 16516 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:  2.78906e+06 ave 2.78906e+06 max 2.78906e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2789058
Ave neighs/atom = 1394.53
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) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -64916.526   -64916.526   -64990.433   -64990.433    286.03062    286.03062    51958.256    51958.256    3187.9034    3187.9034 
    3000   -64908.739   -64908.739   -64984.318   -64984.318     292.4991     292.4991    51967.802    51967.802   -810.36052   -810.36052 
Loop time of 22.5367 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.834 ns/day, 6.260 hours/ns, 44.372 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.281     | 22.281     | 22.281     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11111    | 0.11111    | 0.11111    |   0.0 |  0.49
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.12617    | 0.12617    | 0.12617    |   0.0 |  0.56
Other   |            | 0.01814    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16529 ave 16529 max 16529 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:  2.79178e+06 ave 2.79178e+06 max 2.79178e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2791780
Ave neighs/atom = 1395.89
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) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -64908.739   -64908.739   -64984.318   -64984.318     292.4991     292.4991    51967.802    51967.802   -810.36052   -810.36052 
    4000   -64929.961   -64929.961   -64998.132   -64998.132    263.82836    263.82836    51975.035    51975.035   -4429.7435   -4429.7435 
Loop time of 28.2776 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.055 ns/day, 7.855 hours/ns, 35.364 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.891     | 27.891     | 27.891     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23143    | 0.23143    | 0.23143    |   0.0 |  0.82
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.11709    | 0.11709    | 0.11709    |   0.0 |  0.41
Other   |            | 0.03847    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16544 ave 16544 max 16544 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:  2.78954e+06 ave 2.78954e+06 max 2.78954e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2789540
Ave neighs/atom = 1394.77
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) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -64929.961   -64929.961   -64998.132   -64998.132    263.82836    263.82836    51975.035    51975.035   -4429.7435   -4429.7435 
    5000   -64914.284   -64914.284   -64992.782   -64992.782    303.79645    303.79645    51966.111    51966.111    68.484763    68.484763 
Loop time of 28.7748 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.003 ns/day, 7.993 hours/ns, 34.753 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.362     | 28.362     | 28.362     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19306    | 0.19306    | 0.19306    |   0.0 |  0.67
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20138    | 0.20138    | 0.20138    |   0.0 |  0.70
Other   |            | 0.01837    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16527 ave 16527 max 16527 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:  2.78949e+06 ave 2.78949e+06 max 2.78949e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2789490
Ave neighs/atom = 1394.74
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 = 294.30334927919, Press = -89.1528200068062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -64914.284   -64914.284   -64992.782   -64992.782    303.79645    303.79645    51966.111    51966.111    68.484763    68.484763 
    6000   -64924.322   -64924.322   -64998.403   -64998.403    286.70006    286.70006    51929.199    51929.199    10198.843    10198.843 
Loop time of 32.9894 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.619 ns/day, 9.164 hours/ns, 30.313 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.549     | 32.549     | 32.549     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23495    | 0.23495    | 0.23495    |   0.0 |  0.71
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.16695    | 0.16695    | 0.16695    |   0.0 |  0.51
Other   |            | 0.03869    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16552 ave 16552 max 16552 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:  2.79108e+06 ave 2.79108e+06 max 2.79108e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2791084
Ave neighs/atom = 1395.54
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 = 272.831364897203, Press = 41.832101103475
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -64924.322   -64924.322   -64998.403   -64998.403    286.70006    286.70006    51929.199    51929.199    10198.843    10198.843 
    7000   -64923.622   -64923.622   -65004.558   -65004.558    313.23235    313.23235    51961.141    51961.141    59.698344    59.698344 
Loop time of 33.7093 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.563 ns/day, 9.364 hours/ns, 29.665 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.062     | 33.062     | 33.062     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.265      | 0.265      | 0.265      |   0.0 |  0.79
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.26362    | 0.26362    | 0.26362    |   0.0 |  0.78
Other   |            | 0.1188     |            |       |  0.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16556 ave 16556 max 16556 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:  2.7932e+06 ave 2.7932e+06 max 2.7932e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2793200
Ave neighs/atom = 1396.6
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 = 275.408745800051, Press = 23.6725384821024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -64923.622   -64923.622   -65004.558   -65004.558    313.23235    313.23235    51961.141    51961.141    59.698344    59.698344 
    8000   -64992.329   -64992.329   -65059.142   -65059.142    258.57499    258.57499    51944.505    51944.505   -3303.9617   -3303.9617 
Loop time of 35.956 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.403 ns/day, 9.988 hours/ns, 27.812 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.29      | 35.29      | 35.29      |   0.0 | 98.15
Neigh   | 0.14107    | 0.14107    | 0.14107    |   0.0 |  0.39
Comm    | 0.30459    | 0.30459    | 0.30459    |   0.0 |  0.85
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17618    | 0.17618    | 0.17618    |   0.0 |  0.49
Other   |            | 0.04404    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16556 ave 16556 max 16556 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:  2.79206e+06 ave 2.79206e+06 max 2.79206e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2792062
Ave neighs/atom = 1396.03
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 = 276.017099311713, Press = 8.48896897868045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -64992.329   -64992.329   -65059.142   -65059.142    258.57499    258.57499    51944.505    51944.505   -3303.9617   -3303.9617 
    9000   -64975.796   -64975.796   -65048.256   -65048.256    280.42971    280.42971    51941.508    51941.508   -1213.9034   -1213.9034 
Loop time of 34.175 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.528 ns/day, 9.493 hours/ns, 29.261 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.728     | 33.728     | 33.728     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25493    | 0.25493    | 0.25493    |   0.0 |  0.75
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.15321    | 0.15321    | 0.15321    |   0.0 |  0.45
Other   |            | 0.03852    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16546 ave 16546 max 16546 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:  2.79319e+06 ave 2.79319e+06 max 2.79319e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2793192
Ave neighs/atom = 1396.6
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 = 275.079669968945, Press = 6.19274074714032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -64975.796   -64975.796   -65048.256   -65048.256    280.42971    280.42971    51941.508    51941.508   -1213.9034   -1213.9034 
   10000   -64983.273   -64983.273   -65050.148   -65050.148    258.81315    258.81315    51935.886    51935.886   -345.72096   -345.72096 
Loop time of 34.1166 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.532 ns/day, 9.477 hours/ns, 29.311 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.604     | 33.604     | 33.604     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23473    | 0.23473    | 0.23473    |   0.0 |  0.69
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20409    | 0.20409    | 0.20409    |   0.0 |  0.60
Other   |            | 0.07375    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16536 ave 16536 max 16536 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:  2.79193e+06 ave 2.79193e+06 max 2.79193e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2791926
Ave neighs/atom = 1395.96
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 = 274.513110569798, Press = 8.20452380661717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -64983.273   -64983.273   -65050.148   -65050.148    258.81315    258.81315    51935.886    51935.886   -345.72096   -345.72096 
   11000   -64983.465   -64983.465   -65050.975   -65050.975    261.27173    261.27173    51949.641    51949.641   -3462.7063   -3462.7063 
Loop time of 33.9225 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.547 ns/day, 9.423 hours/ns, 29.479 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.557     | 33.557     | 33.557     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15368    | 0.15368    | 0.15368    |   0.0 |  0.45
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.19354    | 0.19354    | 0.19354    |   0.0 |  0.57
Other   |            | 0.01844    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16559 ave 16559 max 16559 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:  2.79243e+06 ave 2.79243e+06 max 2.79243e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2792430
Ave neighs/atom = 1396.21
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 = 274.768207357662, Press = 4.25719291275405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -64983.465   -64983.465   -65050.975   -65050.975    261.27173    261.27173    51949.641    51949.641   -3462.7063   -3462.7063 
   12000   -64978.718   -64978.718   -65055.004   -65055.004    295.23555    295.23555    51972.457    51972.457   -10608.536   -10608.536 
Loop time of 35.5361 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.431 ns/day, 9.871 hours/ns, 28.140 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.964     | 34.964     | 34.964     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21063    | 0.21063    | 0.21063    |   0.0 |  0.59
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.30319    | 0.30319    | 0.30319    |   0.0 |  0.85
Other   |            | 0.05871    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16541 ave 16541 max 16541 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:  2.79231e+06 ave 2.79231e+06 max 2.79231e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2792312
Ave neighs/atom = 1396.16
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 = 274.185464041726, Press = -1.77539864607548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -64978.718   -64978.718   -65055.004   -65055.004    295.23555    295.23555    51972.457    51972.457   -10608.536   -10608.536 
   13000   -64983.219   -64983.219   -65052.025   -65052.025    266.28553    266.28553    51935.643    51935.643   -760.69427   -760.69427 
Loop time of 38.8538 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.224 ns/day, 10.793 hours/ns, 25.737 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    | 38.212     | 38.212     | 38.212     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34953    | 0.34953    | 0.34953    |   0.0 |  0.90
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21365    | 0.21365    | 0.21365    |   0.0 |  0.55
Other   |            | 0.07834    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16548 ave 16548 max 16548 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:  2.79114e+06 ave 2.79114e+06 max 2.79114e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2791138
Ave neighs/atom = 1395.57
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 = 274.221782079538, Press = 1.69504799193399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -64983.219   -64983.219   -65052.025   -65052.025    266.28553    266.28553    51935.643    51935.643   -760.69427   -760.69427 
   14000   -64982.326   -64982.326   -65049.675   -65049.675    260.64716    260.64716    51948.599    51948.599   -2435.1529   -2435.1529 
Loop time of 37.5213 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.303 ns/day, 10.423 hours/ns, 26.652 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.943     | 36.943     | 36.943     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31174    | 0.31174    | 0.31174    |   0.0 |  0.83
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.1983     | 0.1983     | 0.1983     |   0.0 |  0.53
Other   |            | 0.06871    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16528 ave 16528 max 16528 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:  2.792e+06 ave 2.792e+06 max 2.792e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2791998
Ave neighs/atom = 1396
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 = 274.069221541554, Press = -0.923326164835081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -64982.326   -64982.326   -65049.675   -65049.675    260.64716    260.64716    51948.599    51948.599   -2435.1529   -2435.1529 
   15000   -64981.599   -64981.599   -65055.077   -65055.077    284.36683    284.36683     51926.83     51926.83    2858.7769    2858.7769 
Loop time of 42.2466 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.045 ns/day, 11.735 hours/ns, 23.671 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    | 41.686     | 41.686     | 41.686     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2655     | 0.2655     | 0.2655     |   0.0 |  0.63
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27627    | 0.27627    | 0.27627    |   0.0 |  0.65
Other   |            | 0.0184     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16552 ave 16552 max 16552 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:  2.79194e+06 ave 2.79194e+06 max 2.79194e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2791938
Ave neighs/atom = 1395.97
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 = 273.985919006621, Press = 2.2839718704562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -64981.599   -64981.599   -65055.077   -65055.077    284.36683    284.36683     51926.83     51926.83    2858.7769    2858.7769 
   16000   -64980.249   -64980.249    -65055.45    -65055.45    291.03574    291.03574    51925.805    51925.805    3527.3466    3527.3466 
Loop time of 44.5365 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.940 ns/day, 12.371 hours/ns, 22.453 timesteps/s
32.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.887     | 43.887     | 43.887     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31378    | 0.31378    | 0.31378    |   0.0 |  0.70
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24799    | 0.24799    | 0.24799    |   0.0 |  0.56
Other   |            | 0.08805    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16553 ave 16553 max 16553 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:  2.79325e+06 ave 2.79325e+06 max 2.79325e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2793254
Ave neighs/atom = 1396.63
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.916570312483, Press = 2.14911115746192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -64980.249   -64980.249    -65055.45    -65055.45    291.03574    291.03574    51925.805    51925.805    3527.3466    3527.3466 
   17000   -64982.716   -64982.716   -65053.913   -65053.913    275.53865    275.53865    51923.715    51923.715    4001.1176    4001.1176 
Loop time of 44.9314 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.923 ns/day, 12.481 hours/ns, 22.256 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.268     | 44.268     | 44.268     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26471    | 0.26471    | 0.26471    |   0.0 |  0.59
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32061    | 0.32061    | 0.32061    |   0.0 |  0.71
Other   |            | 0.07851    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16564 ave 16564 max 16564 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:  2.79381e+06 ave 2.79381e+06 max 2.79381e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2793810
Ave neighs/atom = 1396.9
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 = 273.804820909393, Press = 5.58806700835987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -64982.716   -64982.716   -65053.913   -65053.913    275.53865    275.53865    51923.715    51923.715    4001.1176    4001.1176 
   18000   -64981.644   -64981.644   -65048.906   -65048.906    260.31023    260.31023    51942.813    51942.813    -1332.662    -1332.662 
Loop time of 42.5935 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.028 ns/day, 11.832 hours/ns, 23.478 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    | 41.989     | 41.989     | 41.989     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31588    | 0.31588    | 0.31588    |   0.0 |  0.74
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.26994    | 0.26994    | 0.26994    |   0.0 |  0.63
Other   |            | 0.01838    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16565 ave 16565 max 16565 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:  2.7932e+06 ave 2.7932e+06 max 2.7932e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2793202
Ave neighs/atom = 1396.6
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 = 273.7858909334, Press = 2.8277459879864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -64981.644   -64981.644   -65048.906   -65048.906    260.31023    260.31023    51942.813    51942.813    -1332.662    -1332.662 
   19000   -64982.247   -64982.247   -65050.628   -65050.628    264.64351    264.64351    51939.545    51939.545    273.28883    273.28883 
Loop time of 40.2786 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.145 ns/day, 11.189 hours/ns, 24.827 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.684     | 39.684     | 39.684     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25649    | 0.25649    | 0.25649    |   0.0 |  0.64
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.21886    | 0.21886    | 0.21886    |   0.0 |  0.54
Other   |            | 0.1188     |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16563 ave 16563 max 16563 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:  2.79331e+06 ave 2.79331e+06 max 2.79331e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2793312
Ave neighs/atom = 1396.66
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 = 273.758332145524, Press = 2.73825830964237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -64982.247   -64982.247   -65050.628   -65050.628    264.64351    264.64351    51939.545    51939.545    273.28883    273.28883 
   20000   -64981.717   -64981.717   -65050.809   -65050.809    267.39053    267.39053     51939.46     51939.46   -660.12853   -660.12853 
Loop time of 39.6663 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.178 ns/day, 11.018 hours/ns, 25.210 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    | 39.134     | 39.134     | 39.134     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23363    | 0.23363    | 0.23363    |   0.0 |  0.59
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24006    | 0.24006    | 0.24006    |   0.0 |  0.61
Other   |            | 0.05825    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16539 ave 16539 max 16539 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:  2.7921e+06 ave 2.7921e+06 max 2.7921e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2792098
Ave neighs/atom = 1396.05
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 = 273.68240049095, Press = 0.608108263113087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -64981.717   -64981.717   -65050.809   -65050.809    267.39053    267.39053     51939.46     51939.46   -660.12853   -660.12853 
   21000    -64981.75    -64981.75   -65053.647   -65053.647    278.24974    278.24974     51922.07     51922.07    5223.9685    5223.9685 
Loop time of 36.6476 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.358 ns/day, 10.180 hours/ns, 27.287 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.247     | 36.247     | 36.247     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13229    | 0.13229    | 0.13229    |   0.0 |  0.36
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.23003    | 0.23003    | 0.23003    |   0.0 |  0.63
Other   |            | 0.03793    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16538 ave 16538 max 16538 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:  2.79246e+06 ave 2.79246e+06 max 2.79246e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2792464
Ave neighs/atom = 1396.23
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 = 273.659795278708, Press = 2.69245998296811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -64981.75    -64981.75   -65053.647   -65053.647    278.24974    278.24974     51922.07     51922.07    5223.9685    5223.9685 
   22000   -64982.627   -64982.627   -65052.614   -65052.614    270.85737    270.85737     51925.76     51925.76    3751.9537    3751.9537 
Loop time of 33.9177 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.547 ns/day, 9.422 hours/ns, 29.483 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.354     | 33.354     | 33.354     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21275    | 0.21275    | 0.21275    |   0.0 |  0.63
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29299    | 0.29299    | 0.29299    |   0.0 |  0.86
Other   |            | 0.0583     |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16544 ave 16544 max 16544 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:  2.79368e+06 ave 2.79368e+06 max 2.79368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2793678
Ave neighs/atom = 1396.84
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 = 273.659031891671, Press = 3.85326604032436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -64982.627   -64982.627   -65052.614   -65052.614    270.85737    270.85737     51925.76     51925.76    3751.9537    3751.9537 
   23000   -64981.713   -64981.713   -65051.626   -65051.626    270.57254    270.57254    51958.698    51958.698   -6511.7133   -6511.7133 
Loop time of 34.2749 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.521 ns/day, 9.521 hours/ns, 29.176 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.782     | 33.782     | 33.782     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19218    | 0.19218    | 0.19218    |   0.0 |  0.56
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.24204    | 0.24204    | 0.24204    |   0.0 |  0.71
Other   |            | 0.05815    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16563 ave 16563 max 16563 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:  2.79359e+06 ave 2.79359e+06 max 2.79359e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2793594
Ave neighs/atom = 1396.8
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 = 273.603170364697, Press = 1.33198555735174
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -64981.713   -64981.713   -65051.626   -65051.626    270.57254    270.57254    51958.698    51958.698   -6511.7133   -6511.7133 
   24000   -64981.587   -64981.587    -65051.55    -65051.55    270.76338    270.76338    51950.255    51950.255     -3570.57     -3570.57 
Loop time of 39.1418 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.207 ns/day, 10.873 hours/ns, 25.548 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.58      | 38.58      | 38.58      |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25303    | 0.25303    | 0.25303    |   0.0 |  0.65
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.29092    | 0.29092    | 0.29092    |   0.0 |  0.74
Other   |            | 0.01818    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16547 ave 16547 max 16547 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:  2.79241e+06 ave 2.79241e+06 max 2.79241e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2792410
Ave neighs/atom = 1396.2
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 = 273.59392970019, Press = 0.425383712078129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -64981.587   -64981.587    -65051.55    -65051.55    270.76338    270.76338    51950.255    51950.255     -3570.57     -3570.57 
   25000   -64981.434   -64981.434   -65054.575   -65054.575    283.06214    283.06214    51926.199    51926.199    3080.6485    3080.6485 
Loop time of 37.5935 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.298 ns/day, 10.443 hours/ns, 26.600 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    | 37.19      | 37.19      | 37.19      |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17298    | 0.17298    | 0.17298    |   0.0 |  0.46
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.19251    | 0.19251    | 0.19251    |   0.0 |  0.51
Other   |            | 0.03823    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16547 ave 16547 max 16547 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:  2.79304e+06 ave 2.79304e+06 max 2.79304e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2793038
Ave neighs/atom = 1396.52
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 = 273.551753688976, Press = 1.23015391635161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -64981.434   -64981.434   -65054.575   -65054.575    283.06214    283.06214    51926.199    51926.199    3080.6485    3080.6485 
   26000    -64983.53    -64983.53   -65054.337   -65054.337    274.03162    274.03162    51914.196    51914.196    6628.7387    6628.7387 
Loop time of 39.2893 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.199 ns/day, 10.914 hours/ns, 25.452 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.677     | 38.677     | 38.677     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21223    | 0.21223    | 0.21223    |   0.0 |  0.54
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29201    | 0.29201    | 0.29201    |   0.0 |  0.74
Other   |            | 0.1083     |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16531 ave 16531 max 16531 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:  2.7933e+06 ave 2.7933e+06 max 2.7933e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2793296
Ave neighs/atom = 1396.65
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 = 273.558972348038, Press = 2.85049170876784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -64983.53    -64983.53   -65054.337   -65054.337    274.03162    274.03162    51914.196    51914.196    6628.7387    6628.7387 
   27000   -64981.293   -64981.293   -65053.518   -65053.518    279.51849    279.51849    51944.737    51944.737   -2234.5729   -2234.5729 
Loop time of 37.0803 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.330 ns/day, 10.300 hours/ns, 26.968 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    | 36.597     | 36.597     | 36.597     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19224    | 0.19224    | 0.19224    |   0.0 |  0.52
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23218    | 0.23218    | 0.23218    |   0.0 |  0.63
Other   |            | 0.05901    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16565 ave 16565 max 16565 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:  2.79396e+06 ave 2.79396e+06 max 2.79396e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2793962
Ave neighs/atom = 1396.98
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 = 273.442770201224, Press = 2.00924221082942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -64981.293   -64981.293   -65053.518   -65053.518    279.51849    279.51849    51944.737    51944.737   -2234.5729   -2234.5729 
   28000   -64984.471   -64984.471   -65053.404   -65053.404    266.77773    266.77773    51947.187    51947.187   -2797.3525   -2797.3525 
Loop time of 37.2086 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.322 ns/day, 10.336 hours/ns, 26.875 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.796     | 36.796     | 36.796     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19206    | 0.19206    | 0.19206    |   0.0 |  0.52
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.20237    | 0.20237    | 0.20237    |   0.0 |  0.54
Other   |            | 0.0179     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16553 ave 16553 max 16553 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:  2.79202e+06 ave 2.79202e+06 max 2.79202e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2792016
Ave neighs/atom = 1396.01
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 = 273.369162763106, Press = 0.953397217361783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -64984.471   -64984.471   -65053.404   -65053.404    266.77773    266.77773    51947.187    51947.187   -2797.3525   -2797.3525 
   29000   -64980.722   -64980.722   -65052.113   -65052.113    276.29216    276.29216    51937.612    51937.612    465.94292    465.94292 
Loop time of 36.208 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.386 ns/day, 10.058 hours/ns, 27.618 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.797     | 35.797     | 35.797     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20066    | 0.20066    | 0.20066    |   0.0 |  0.55
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19252    | 0.19252    | 0.19252    |   0.0 |  0.53
Other   |            | 0.01812    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16541 ave 16541 max 16541 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:  2.79189e+06 ave 2.79189e+06 max 2.79189e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2791890
Ave neighs/atom = 1395.94
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 = 273.238623841097, Press = 1.59285486540861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -64980.722   -64980.722   -65052.113   -65052.113    276.29216    276.29216    51937.612    51937.612    465.94292    465.94292 
   30000   -64983.193   -64983.193   -65054.564   -65054.564    276.21176    276.21176    51925.848    51925.848    3404.0614    3404.0614 
Loop time of 34.6801 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.491 ns/day, 9.633 hours/ns, 28.835 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.338     | 34.338     | 34.338     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16862    | 0.16862    | 0.16862    |   0.0 |  0.49
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.15524    | 0.15524    | 0.15524    |   0.0 |  0.45
Other   |            | 0.01811    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16552 ave 16552 max 16552 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:  2.793e+06 ave 2.793e+06 max 2.793e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2793000
Ave neighs/atom = 1396.5
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 = 273.209182024368, Press = 2.06665262564796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -64983.193   -64983.193   -65054.564   -65054.564    276.21176    276.21176    51925.848    51925.848    3404.0614    3404.0614 
   31000   -64980.189   -64980.189   -65052.512   -65052.512     279.8985     279.8985    51947.599    51947.599   -3995.1232   -3995.1232 
Loop time of 35.3708 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.443 ns/day, 9.825 hours/ns, 28.272 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.824     | 34.824     | 34.824     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.272      | 0.272      | 0.272      |   0.0 |  0.77
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19721    | 0.19721    | 0.19721    |   0.0 |  0.56
Other   |            | 0.07806    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16551 ave 16551 max 16551 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:  2.79284e+06 ave 2.79284e+06 max 2.79284e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2792842
Ave neighs/atom = 1396.42
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 = 273.21665820214, Press = 2.07092140538261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -64980.189   -64980.189   -65052.512   -65052.512     279.8985     279.8985    51947.599    51947.599   -3995.1232   -3995.1232 
   32000   -64984.366   -64984.366   -65053.177   -65053.177    266.30696    266.30696    51946.969    51946.969   -3162.1811   -3162.1811 
Loop time of 34.7931 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.483 ns/day, 9.665 hours/ns, 28.741 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.431     | 34.431     | 34.431     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17148    | 0.17148    | 0.17148    |   0.0 |  0.49
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.1725     | 0.1725     | 0.1725     |   0.0 |  0.50
Other   |            | 0.01815    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16524 ave 16524 max 16524 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:  2.79252e+06 ave 2.79252e+06 max 2.79252e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2792524
Ave neighs/atom = 1396.26
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 = 273.266172250612, Press = 0.258038962317194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -64984.366   -64984.366   -65053.177   -65053.177    266.30696    266.30696    51946.969    51946.969   -3162.1811   -3162.1811 
   33000    -64980.43    -64980.43   -65052.542   -65052.542    279.08191    279.08191    51936.666    51936.666    685.33818    685.33818 
Loop time of 35.642 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.424 ns/day, 9.901 hours/ns, 28.057 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.25      | 35.25      | 35.25      |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17185    | 0.17185    | 0.17185    |   0.0 |  0.48
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18184    | 0.18184    | 0.18184    |   0.0 |  0.51
Other   |            | 0.03804    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16533 ave 16533 max 16533 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:  2.79223e+06 ave 2.79223e+06 max 2.79223e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2792228
Ave neighs/atom = 1396.11
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 = 273.180306381675, Press = 1.3202604361307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -64980.43    -64980.43   -65052.542   -65052.542    279.08191    279.08191    51936.666    51936.666    685.33818    685.33818 
   34000   -64981.724   -64981.724     -65051.6     -65051.6    270.42738    270.42738    51950.928    51950.928   -4475.4133   -4475.4133 
Loop time of 35.173 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.456 ns/day, 9.770 hours/ns, 28.431 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.791     | 34.791     | 34.791     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17166    | 0.17166    | 0.17166    |   0.0 |  0.49
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.1925     | 0.1925     | 0.1925     |   0.0 |  0.55
Other   |            | 0.01811    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16559 ave 16559 max 16559 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:  2.7926e+06 ave 2.7926e+06 max 2.7926e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2792604
Ave neighs/atom = 1396.3
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 = 273.163195302361, Press = 0.498070026535049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -64981.724   -64981.724     -65051.6     -65051.6    270.42738    270.42738    51950.928    51950.928   -4475.4133   -4475.4133 
   35000   -64981.365   -64981.365   -65051.363   -65051.363     270.9001     270.9001    51955.412    51955.412   -5416.0371   -5416.0371 
Loop time of 37.0012 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.335 ns/day, 10.278 hours/ns, 27.026 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.619     | 36.619     | 36.619     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15202    | 0.15202    | 0.15202    |   0.0 |  0.41
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.17209    | 0.17209    | 0.17209    |   0.0 |  0.47
Other   |            | 0.05837    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16555 ave 16555 max 16555 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:  2.7921e+06 ave 2.7921e+06 max 2.7921e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2792100
Ave neighs/atom = 1396.05
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 = 273.160955197466, Press = -1.1362346959194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -64981.365   -64981.365   -65051.363   -65051.363     270.9001     270.9001    51955.412    51955.412   -5416.0371   -5416.0371 
   36000   -64979.072   -64979.072   -65051.618   -65051.618    280.75934    280.75934     51919.78     51919.78    5469.0683    5469.0683 
Loop time of 32.5019 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.658 ns/day, 9.028 hours/ns, 30.767 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    | 32.153     | 32.153     | 32.153     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13136    | 0.13136    | 0.13136    |   0.0 |  0.40
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17967    | 0.17967    | 0.17967    |   0.0 |  0.55
Other   |            | 0.03793    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16536 ave 16536 max 16536 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:  2.79134e+06 ave 2.79134e+06 max 2.79134e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2791340
Ave neighs/atom = 1395.67
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 = 273.121217462304, Press = 1.00472723606259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -64979.072   -64979.072   -65051.618   -65051.618    280.75934    280.75934     51919.78     51919.78    5469.0683    5469.0683 
   37000   -64981.722   -64981.722   -65052.539   -65052.539    274.06933    274.06933    51935.354    51935.354    378.03146    378.03146 
Loop time of 38.4537 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.247 ns/day, 10.682 hours/ns, 26.005 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    | 37.949     | 37.949     | 37.949     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25529    | 0.25529    | 0.25529    |   0.0 |  0.66
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15637    | 0.15637    | 0.15637    |   0.0 |  0.41
Other   |            | 0.0927     |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16538 ave 16538 max 16538 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:  2.79371e+06 ave 2.79371e+06 max 2.79371e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2793714
Ave neighs/atom = 1396.86
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 = 273.154267344541, Press = 1.44615233290454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -64981.722   -64981.722   -65052.539   -65052.539    274.06933    274.06933    51935.354    51935.354    378.03146    378.03146 
   38000   -64980.935   -64980.935   -65052.072   -65052.072    275.30802    275.30802    51944.263    51944.263   -2206.4222   -2206.4222 
Loop time of 41.6004 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.077 ns/day, 11.556 hours/ns, 24.038 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.11      | 41.11      | 41.11      |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20316    | 0.20316    | 0.20316    |   0.0 |  0.49
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.24901    | 0.24901    | 0.24901    |   0.0 |  0.60
Other   |            | 0.03796    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16552 ave 16552 max 16552 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:  2.79281e+06 ave 2.79281e+06 max 2.79281e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2792812
Ave neighs/atom = 1396.41
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
51939.2366377457

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0