# 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 4.050000071525574*${_u_distance}
variable latticeconst_converted equal 4.050000071525574*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05000007152557
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000499964 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.1285195946    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*1*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1285195946*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1285195946 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.65
  ghost atom cutoff = 7.65
  binsize = 3.825, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.65
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13278.129   -13278.129       -13440       -13440       313.15       313.15    66430.129    66430.129    2602.6881    2602.6881 
    1000    -13066.59    -13066.59   -13234.662   -13234.662    325.14514    325.14514    69411.086    69411.086   -657.15075   -657.15075 
Loop time of 34.6593 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.493 ns/day, 9.628 hours/ns, 28.852 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.669     | 33.669     | 33.669     |   0.0 | 97.14
Neigh   | 0.28534    | 0.28534    | 0.28534    |   0.0 |  0.82
Comm    | 0.13338    | 0.13338    | 0.13338    |   0.0 |  0.38
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.49141    | 0.49141    | 0.49141    |   0.0 |  1.42
Other   |            | 0.07963    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  424462 ave 424462 max 424462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424462
Ave neighs/atom = 106.115
Neighbor list builds = 5
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13066.59    -13066.59   -13234.662   -13234.662    325.14514    325.14514    69411.086    69411.086   -657.15075   -657.15075 
    2000   -13073.547   -13073.547   -13234.459   -13234.459    311.29516    311.29516    69393.146    69393.146    39.716228    39.716228 
Loop time of 38.8621 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.223 ns/day, 10.795 hours/ns, 25.732 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.415     | 37.415     | 37.415     |   0.0 | 96.28
Neigh   | 0.6088     | 0.6088     | 0.6088     |   0.0 |  1.57
Comm    | 0.13207    | 0.13207    | 0.13207    |   0.0 |  0.34
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.68598    | 0.68598    | 0.68598    |   0.0 |  1.77
Other   |            | 0.02007    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  424954 ave 424954 max 424954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424954
Ave neighs/atom = 106.239
Neighbor list builds = 9
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13073.547   -13073.547   -13234.459   -13234.459    311.29516    311.29516    69393.146    69393.146    39.716228    39.716228 
    3000   -13078.166   -13078.166   -13239.259   -13239.259    311.64485    311.64485    69332.473    69332.473    -413.3593    -413.3593 
Loop time of 38.7578 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.229 ns/day, 10.766 hours/ns, 25.801 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.272     | 37.272     | 37.272     |   0.0 | 96.17
Neigh   | 0.67392    | 0.67392    | 0.67392    |   0.0 |  1.74
Comm    | 0.13113    | 0.13113    | 0.13113    |   0.0 |  0.34
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.66206    | 0.66206    | 0.66206    |   0.0 |  1.71
Other   |            | 0.01907    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425996 ave 425996 max 425996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425996
Ave neighs/atom = 106.499
Neighbor list builds = 10
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13078.166   -13078.166   -13239.259   -13239.259    311.64485    311.64485    69332.473    69332.473    -413.3593    -413.3593 
    4000   -13082.213   -13082.213    -13243.92    -13243.92    312.83416    312.83416    69111.326    69111.326    549.03345    549.03345 
Loop time of 38.7765 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.228 ns/day, 10.771 hours/ns, 25.789 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.417     | 37.417     | 37.417     |   0.0 | 96.49
Neigh   | 0.58623    | 0.58623    | 0.58623    |   0.0 |  1.51
Comm    | 0.19126    | 0.19126    | 0.19126    |   0.0 |  0.49
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.47222    | 0.47222    | 0.47222    |   0.0 |  1.22
Other   |            | 0.1096     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428016 ave 428016 max 428016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428016
Ave neighs/atom = 107.004
Neighbor list builds = 9
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13082.213   -13082.213    -13243.92    -13243.92    312.83416    312.83416    69111.326    69111.326    549.03345    549.03345 
    5000   -13081.777   -13081.777   -13243.615   -13243.615    313.08628    313.08628    69167.307    69167.307   -20.620311   -20.620311 
Loop time of 38.6654 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.235 ns/day, 10.740 hours/ns, 25.863 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.126     | 37.126     | 37.126     |   0.0 | 96.02
Neigh   | 0.5662     | 0.5662     | 0.5662     |   0.0 |  1.46
Comm    | 0.10118    | 0.10118    | 0.10118    |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.75298    | 0.75298    | 0.75298    |   0.0 |  1.95
Other   |            | 0.119      |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  427414 ave 427414 max 427414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427414
Ave neighs/atom = 106.853
Neighbor list builds = 10
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 = 312.844594457133, Press = -38.3787243213511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13081.777   -13081.777   -13243.615   -13243.615    313.08628    313.08628    69167.307    69167.307   -20.620311   -20.620311 
    6000   -13077.125   -13077.125    -13240.41    -13240.41    315.88472    315.88472    69300.923    69300.923   -177.97276   -177.97276 
Loop time of 38.7172 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.232 ns/day, 10.755 hours/ns, 25.828 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.646     | 37.646     | 37.646     |   0.0 | 97.23
Neigh   | 0.51424    | 0.51424    | 0.51424    |   0.0 |  1.33
Comm    | 0.10098    | 0.10098    | 0.10098    |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40653    | 0.40653    | 0.40653    |   0.0 |  1.05
Other   |            | 0.04925    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  426522 ave 426522 max 426522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426522
Ave neighs/atom = 106.63
Neighbor list builds = 9
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 = 313.14069533517, Press = 20.3298167700626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13077.125   -13077.125    -13240.41    -13240.41    315.88472    315.88472    69300.923    69300.923   -177.97276   -177.97276 
    7000   -13075.269   -13075.269   -13236.016   -13236.016    310.97461    310.97461    69499.718    69499.718   -1248.1099   -1248.1099 
Loop time of 38.5915 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.239 ns/day, 10.720 hours/ns, 25.912 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.071     | 37.071     | 37.071     |   0.0 | 96.06
Neigh   | 0.68145    | 0.68145    | 0.68145    |   0.0 |  1.77
Comm    | 0.16143    | 0.16143    | 0.16143    |   0.0 |  0.42
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.5983     | 0.5983     | 0.5983     |   0.0 |  1.55
Other   |            | 0.07917    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  424700 ave 424700 max 424700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424700
Ave neighs/atom = 106.175
Neighbor list builds = 10
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 = 313.166704587514, Press = 22.2638082649384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13075.269   -13075.269   -13236.016   -13236.016    310.97461    310.97461    69499.718    69499.718   -1248.1099   -1248.1099 
    8000   -13075.392   -13075.392   -13234.647   -13234.647    308.08822    308.08822    69408.764    69408.764   -278.10389   -278.10389 
Loop time of 37.8636 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.282 ns/day, 10.518 hours/ns, 26.411 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.416     | 36.416     | 36.416     |   0.0 | 96.18
Neigh   | 0.59074    | 0.59074    | 0.59074    |   0.0 |  1.56
Comm    | 0.20088    | 0.20088    | 0.20088    |   0.0 |  0.53
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.54655    | 0.54655    | 0.54655    |   0.0 |  1.44
Other   |            | 0.1094     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  424316 ave 424316 max 424316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424316
Ave neighs/atom = 106.079
Neighbor list builds = 9
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 = 313.167633636109, Press = -5.89737605331315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13075.392   -13075.392   -13234.647   -13234.647    308.08822    308.08822    69408.764    69408.764   -278.10389   -278.10389 
    9000   -13071.676   -13071.676   -13236.345   -13236.345    318.56357    318.56357    69367.203    69367.203   -129.08908   -129.08908 
Loop time of 38.3418 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.253 ns/day, 10.650 hours/ns, 26.081 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.962     | 36.962     | 36.962     |   0.0 | 96.40
Neigh   | 0.49873    | 0.49873    | 0.49873    |   0.0 |  1.30
Comm    | 0.21217    | 0.21217    | 0.21217    |   0.0 |  0.55
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.55869    | 0.55869    | 0.55869    |   0.0 |  1.46
Other   |            | 0.1102     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425236 ave 425236 max 425236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425236
Ave neighs/atom = 106.309
Neighbor list builds = 9
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 = 313.359530590403, Press = -0.802965013933972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13071.676   -13071.676   -13236.345   -13236.345    318.56357    318.56357    69367.203    69367.203   -129.08908   -129.08908 
   10000    -13078.15    -13078.15   -13240.295   -13240.295    313.68045    313.68045    69164.571    69164.571    1133.8068    1133.8068 
Loop time of 39.1183 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.209 ns/day, 10.866 hours/ns, 25.563 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.709     | 37.709     | 37.709     |   0.0 | 96.40
Neigh   | 0.52885    | 0.52885    | 0.52885    |   0.0 |  1.35
Comm    | 0.10139    | 0.10139    | 0.10139    |   0.0 |  0.26
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.69891    | 0.69891    | 0.69891    |   0.0 |  1.79
Other   |            | 0.07964    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  425556 ave 425556 max 425556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425556
Ave neighs/atom = 106.389
Neighbor list builds = 9
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 = 313.303304140502, Press = -1.78634103499923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13078.15    -13078.15   -13240.295   -13240.295    313.68045    313.68045    69164.571    69164.571    1133.8068    1133.8068 
   11000   -13077.751   -13077.751   -13238.525   -13238.525    311.02693    311.02693    69319.453    69319.453   -291.32554   -291.32554 
Loop time of 37.7662 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.288 ns/day, 10.491 hours/ns, 26.479 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.494     | 36.494     | 36.494     |   0.0 | 96.63
Neigh   | 0.60501    | 0.60501    | 0.60501    |   0.0 |  1.60
Comm    | 0.091325   | 0.091325   | 0.091325   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.55671    | 0.55671    | 0.55671    |   0.0 |  1.47
Other   |            | 0.0192     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  425468 ave 425468 max 425468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425468
Ave neighs/atom = 106.367
Neighbor list builds = 10
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 = 313.25502915746, Press = -1.18964474322174
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13077.751   -13077.751   -13238.525   -13238.525    311.02693    311.02693    69319.453    69319.453   -291.32554   -291.32554 
   12000   -13073.309   -13073.309   -13233.342   -13233.342    309.59489    309.59489    69556.969    69556.969   -680.71535   -680.71535 
Loop time of 37.7585 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.288 ns/day, 10.488 hours/ns, 26.484 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.214     | 36.214     | 36.214     |   0.0 | 95.91
Neigh   | 0.5258     | 0.5258     | 0.5258     |   0.0 |  1.39
Comm    | 0.19136    | 0.19136    | 0.19136    |   0.0 |  0.51
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.74768    | 0.74768    | 0.74768    |   0.0 |  1.98
Other   |            | 0.07932    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425332 ave 425332 max 425332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425332
Ave neighs/atom = 106.333
Neighbor list builds = 9
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 = 313.241928969719, Press = 2.45159317277605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13073.309   -13073.309   -13233.342   -13233.342    309.59489    309.59489    69556.969    69556.969   -680.71535   -680.71535 
   13000    -13075.87    -13075.87   -13235.837   -13235.837    309.46692    309.46692    69338.566    69338.566    135.06826    135.06826 
Loop time of 37.5904 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.298 ns/day, 10.442 hours/ns, 26.603 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.455     | 36.455     | 36.455     |   0.0 | 96.98
Neigh   | 0.45758    | 0.45758    | 0.45758    |   0.0 |  1.22
Comm    | 0.13113    | 0.13113    | 0.13113    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.5274     | 0.5274     | 0.5274     |   0.0 |  1.40
Other   |            | 0.01895    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  424772 ave 424772 max 424772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424772
Ave neighs/atom = 106.193
Neighbor list builds = 9
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 = 313.120347329568, Press = -3.23045488395366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13075.87    -13075.87   -13235.837   -13235.837    309.46692    309.46692    69338.566    69338.566    135.06826    135.06826 
   14000   -13071.515   -13071.515    -13233.93    -13233.93    314.20414    314.20414    69267.724    69267.724    1231.9787    1231.9787 
Loop time of 37.4374 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.308 ns/day, 10.399 hours/ns, 26.711 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.067     | 36.067     | 36.067     |   0.0 | 96.34
Neigh   | 0.57469    | 0.57469    | 0.57469    |   0.0 |  1.54
Comm    | 0.16076    | 0.16076    | 0.16076    |   0.0 |  0.43
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.58613    | 0.58613    | 0.58613    |   0.0 |  1.57
Other   |            | 0.04912    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  422872 ave 422872 max 422872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422872
Ave neighs/atom = 105.718
Neighbor list builds = 9
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 = 313.222174732128, Press = -1.48576647667055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13071.515   -13071.515    -13233.93    -13233.93    314.20414    314.20414    69267.724    69267.724    1231.9787    1231.9787 
   15000   -13080.336   -13080.336   -13238.993   -13238.993    306.93256    306.93256    69270.487    69270.487    397.73425    397.73425 
Loop time of 37.1206 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.328 ns/day, 10.311 hours/ns, 26.939 timesteps/s
26.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.744     | 35.744     | 35.744     |   0.0 | 96.29
Neigh   | 0.50935    | 0.50935    | 0.50935    |   0.0 |  1.37
Comm    | 0.2314     | 0.2314     | 0.2314     |   0.0 |  0.62
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.55664    | 0.55664    | 0.55664    |   0.0 |  1.50
Other   |            | 0.07926    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  424842 ave 424842 max 424842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424842
Ave neighs/atom = 106.21
Neighbor list builds = 9
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 = 313.246149123075, Press = -0.370524913682388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13080.336   -13080.336   -13238.993   -13238.993    306.93256    306.93256    69270.487    69270.487    397.73425    397.73425 
   16000   -13076.135   -13076.135   -13235.726   -13235.726     308.7386     308.7386    69372.808    69372.808   -629.50947   -629.50947 
Loop time of 37.6404 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.295 ns/day, 10.456 hours/ns, 26.567 timesteps/s
25.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.415     | 36.415     | 36.415     |   0.0 | 96.74
Neigh   | 0.4973     | 0.4973     | 0.4973     |   0.0 |  1.32
Comm    | 0.22129    | 0.22129    | 0.22129    |   0.0 |  0.59
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45765    | 0.45765    | 0.45765    |   0.0 |  1.22
Other   |            | 0.04927    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425334 ave 425334 max 425334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425334
Ave neighs/atom = 106.334
Neighbor list builds = 9
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 = 313.121925626338, Press = -1.87438491433089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13076.135   -13076.135   -13235.726   -13235.726     308.7386     308.7386    69372.808    69372.808   -629.50947   -629.50947 
   17000   -13069.858   -13069.858   -13229.956   -13229.956    309.72163    309.72163     69642.09     69642.09   -1279.1655   -1279.1655 
Loop time of 36.6585 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.357 ns/day, 10.183 hours/ns, 27.279 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.252     | 35.252     | 35.252     |   0.0 | 96.16
Neigh   | 0.57016    | 0.57016    | 0.57016    |   0.0 |  1.56
Comm    | 0.15103    | 0.15103    | 0.15103    |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.58611    | 0.58611    | 0.58611    |   0.0 |  1.60
Other   |            | 0.09912    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  422712 ave 422712 max 422712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422712
Ave neighs/atom = 105.678
Neighbor list builds = 10
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 = 313.131881847407, Press = 1.11487395507603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13069.858   -13069.858   -13229.956   -13229.956    309.72163    309.72163     69642.09     69642.09   -1279.1655   -1279.1655 
   18000   -13070.479   -13070.479   -13233.881   -13233.881    316.11195    316.11195    69389.766    69389.766    270.41629    270.41629 
Loop time of 35.8413 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.411 ns/day, 9.956 hours/ns, 27.901 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.698     | 34.698     | 34.698     |   0.0 | 96.81
Neigh   | 0.46077    | 0.46077    | 0.46077    |   0.0 |  1.29
Comm    | 0.1409     | 0.1409     | 0.1409     |   0.0 |  0.39
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.52253    | 0.52253    | 0.52253    |   0.0 |  1.46
Other   |            | 0.01914    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  425094 ave 425094 max 425094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425094
Ave neighs/atom = 106.273
Neighbor list builds = 9
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 = 313.21809659753, Press = 0.922355176022239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13070.479   -13070.479   -13233.881   -13233.881    316.11195    316.11195    69389.766    69389.766    270.41629    270.41629 
   19000   -13075.661   -13075.661   -13233.361   -13233.361    305.08116    305.08116    69358.976    69358.976    544.96953    544.96953 
Loop time of 35.1998 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.455 ns/day, 9.778 hours/ns, 28.409 timesteps/s
27.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.781     | 33.781     | 33.781     |   0.0 | 95.97
Neigh   | 0.65276    | 0.65276    | 0.65276    |   0.0 |  1.85
Comm    | 0.10094    | 0.10094    | 0.10094    |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.57155    | 0.57155    | 0.57155    |   0.0 |  1.62
Other   |            | 0.09363    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425020 ave 425020 max 425020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425020
Ave neighs/atom = 106.255
Neighbor list builds = 10
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 = 313.207191537585, Press = -0.270727219154122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13075.661   -13075.661   -13233.361   -13233.361    305.08116    305.08116    69358.976    69358.976    544.96953    544.96953 
   20000   -13071.685   -13071.685   -13236.208   -13236.208    318.27979    318.27979    69289.799    69289.799    475.28629    475.28629 
Loop time of 31.026 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.785 ns/day, 8.618 hours/ns, 32.231 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.886     | 29.886     | 29.886     |   0.0 | 96.33
Neigh   | 0.51083    | 0.51083    | 0.51083    |   0.0 |  1.65
Comm    | 0.16231    | 0.16231    | 0.16231    |   0.0 |  0.52
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38763    | 0.38763    | 0.38763    |   0.0 |  1.25
Other   |            | 0.07891    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425586 ave 425586 max 425586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425586
Ave neighs/atom = 106.397
Neighbor list builds = 10
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
69337.6721005077

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0