# 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 = 0.000462055 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -13288.467   -13288.467       -13440       -13440       293.15       293.15    66430.129    66430.129    2436.4617    2436.4617 
    1000   -13094.198   -13094.198   -13252.871   -13252.871    306.96369    306.96369    69013.993    69013.993   -434.61039   -434.61039 
Loop time of 34.3116 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.518 ns/day, 9.531 hours/ns, 29.145 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.15      | 33.15      | 33.15      |   0.0 | 96.62
Neigh   | 0.23539    | 0.23539    | 0.23539    |   0.0 |  0.69
Comm    | 0.20114    | 0.20114    | 0.20114    |   0.0 |  0.59
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.61432    | 0.61432    | 0.61432    |   0.0 |  1.79
Other   |            | 0.1102     |            |       |  0.32

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:  428682 ave 428682 max 428682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428682
Ave neighs/atom = 107.171
Neighbor list builds = 4
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   -13094.198   -13094.198   -13252.871   -13252.871    306.96369    306.96369    69013.993    69013.993   -434.61039   -434.61039 
    2000   -13104.953   -13104.953   -13256.265   -13256.265    292.72393    292.72393    68983.652    68983.652   -328.02878   -328.02878 
Loop time of 39.4828 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.188 ns/day, 10.967 hours/ns, 25.328 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.098     | 38.098     | 38.098     |   0.0 | 96.49
Neigh   | 0.43913    | 0.43913    | 0.43913    |   0.0 |  1.11
Comm    | 0.31121    | 0.31121    | 0.31121    |   0.0 |  0.79
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.52484    | 0.52484    | 0.52484    |   0.0 |  1.33
Other   |            | 0.1098     |            |       |  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:  429396 ave 429396 max 429396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429396
Ave neighs/atom = 107.349
Neighbor list builds = 7
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   -13104.953   -13104.953   -13256.265   -13256.265    292.72393    292.72393    68983.652    68983.652   -328.02878   -328.02878 
    3000    -13105.42    -13105.42   -13256.637   -13256.637    292.53948    292.53948    68890.912    68890.912    547.09441    547.09441 
Loop time of 38.5022 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.244 ns/day, 10.695 hours/ns, 25.973 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    | 37.164     | 37.164     | 37.164     |   0.0 | 96.53
Neigh   | 0.57682    | 0.57682    | 0.57682    |   0.0 |  1.50
Comm    | 0.069854   | 0.069854   | 0.069854   |   0.0 |  0.18
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.61197    | 0.61197    | 0.61197    |   0.0 |  1.59
Other   |            | 0.07923    |            |       |  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:  430852 ave 430852 max 430852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430852
Ave neighs/atom = 107.713
Neighbor list builds = 8
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    -13105.42    -13105.42   -13256.637   -13256.637    292.53948    292.53948    68890.912    68890.912    547.09441    547.09441 
    4000    -13101.75    -13101.75   -13253.242   -13253.242    293.07171    293.07171      69057.5      69057.5   -625.31554   -625.31554 
Loop time of 38.2344 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.260 ns/day, 10.621 hours/ns, 26.154 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    | 36.638     | 36.638     | 36.638     |   0.0 | 95.82
Neigh   | 0.58548    | 0.58548    | 0.58548    |   0.0 |  1.53
Comm    | 0.28046    | 0.28046    | 0.28046    |   0.0 |  0.73
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.6213     | 0.6213     | 0.6213     |   0.0 |  1.62
Other   |            | 0.1093     |            |       |  0.29

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:  428510 ave 428510 max 428510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428510
Ave neighs/atom = 107.127
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    -13101.75    -13101.75   -13253.242   -13253.242    293.07171    293.07171      69057.5      69057.5   -625.31554   -625.31554 
    5000   -13107.132   -13107.132    -13257.55    -13257.55    290.99461    290.99461    68874.862    68874.862    561.22778    561.22778 
Loop time of 38.9195 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.220 ns/day, 10.811 hours/ns, 25.694 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.519     | 37.519     | 37.519     |   0.0 | 96.40
Neigh   | 0.51221    | 0.51221    | 0.51221    |   0.0 |  1.32
Comm    | 0.1303     | 0.1303     | 0.1303     |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.61791    | 0.61791    | 0.61791    |   0.0 |  1.59
Other   |            | 0.1396     |            |       |  0.36

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:  429178 ave 429178 max 429178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429178
Ave neighs/atom = 107.294
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.406677461713, Press = -113.130314255835
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   -13107.132   -13107.132    -13257.55    -13257.55    290.99461    290.99461    68874.862    68874.862    561.22778    561.22778 
    6000   -13108.339   -13108.339    -13262.72    -13262.72    298.65953    298.65953    68754.864    68754.864    465.57416    465.57416 
Loop time of 38.65 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.235 ns/day, 10.736 hours/ns, 25.873 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    | 37.322     | 37.322     | 37.322     |   0.0 | 96.56
Neigh   | 0.56305    | 0.56305    | 0.56305    |   0.0 |  1.46
Comm    | 0.15005    | 0.15005    | 0.15005    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49589    | 0.49589    | 0.49589    |   0.0 |  1.28
Other   |            | 0.119      |            |       |  0.31

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:  432020 ave 432020 max 432020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 432020
Ave neighs/atom = 108.005
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 = 292.954827360937, Press = -9.35791978888137
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   -13108.339   -13108.339    -13262.72    -13262.72    298.65953    298.65953    68754.864    68754.864    465.57416    465.57416 
    7000   -13107.869   -13107.869   -13260.856   -13260.856    295.96421    295.96421    68900.742    68900.742   -457.86883   -457.86883 
Loop time of 38.3197 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.255 ns/day, 10.644 hours/ns, 26.096 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    | 36.668     | 36.668     | 36.668     |   0.0 | 95.69
Neigh   | 0.40676    | 0.40676    | 0.40676    |   0.0 |  1.06
Comm    | 0.19012    | 0.19012    | 0.19012    |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.98561    | 0.98561    | 0.98561    |   0.0 |  2.57
Other   |            | 0.06941    |            |       |  0.18

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:  432956 ave 432956 max 432956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 432956
Ave neighs/atom = 108.239
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.868701218069, Press = 12.0718737739706
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   -13107.869   -13107.869   -13260.856   -13260.856    295.96421    295.96421    68900.742    68900.742   -457.86883   -457.86883 
    8000   -13101.544   -13101.544   -13255.726   -13255.726    298.27577    298.27577    68948.387    68948.387    137.06238    137.06238 
Loop time of 37.3307 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.314 ns/day, 10.370 hours/ns, 26.788 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.153     | 36.153     | 36.153     |   0.0 | 96.84
Neigh   | 0.50279    | 0.50279    | 0.50279    |   0.0 |  1.35
Comm    | 0.03999    | 0.03999    | 0.03999    |   0.0 |  0.11
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.55595    | 0.55595    | 0.55595    |   0.0 |  1.49
Other   |            | 0.07917    |            |       |  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:  429816 ave 429816 max 429816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429816
Ave neighs/atom = 107.454
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 = 293.026864313586, Press = -7.10420423623577
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   -13101.544   -13101.544   -13255.726   -13255.726    298.27577    298.27577    68948.387    68948.387    137.06238    137.06238 
    9000   -13099.603   -13099.603   -13251.469   -13251.469    293.79461    293.79461    69031.186    69031.186    105.94268    105.94268 
Loop time of 36.6044 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.360 ns/day, 10.168 hours/ns, 27.319 timesteps/s
26.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.32      | 35.32      | 35.32      |   0.0 | 96.49
Neigh   | 0.51329    | 0.51329    | 0.51329    |   0.0 |  1.40
Comm    | 0.17029    | 0.17029    | 0.17029    |   0.0 |  0.47
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.58164    | 0.58164    | 0.58164    |   0.0 |  1.59
Other   |            | 0.01949    |            |       |  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:  429270 ave 429270 max 429270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429270
Ave neighs/atom = 107.317
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.187033603916, Press = -5.70113791379318
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   -13099.603   -13099.603   -13251.469   -13251.469    293.79461    293.79461    69031.186    69031.186    105.94268    105.94268 
   10000   -13106.678   -13106.678   -13258.887   -13258.887    294.45817    294.45817    68830.336    68830.336    327.55805    327.55805 
Loop time of 37.4468 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.307 ns/day, 10.402 hours/ns, 26.705 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.437     | 36.437     | 36.437     |   0.0 | 97.30
Neigh   | 0.40278    | 0.40278    | 0.40278    |   0.0 |  1.08
Comm    | 0.22148    | 0.22148    | 0.22148    |   0.0 |  0.59
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.36615    | 0.36615    | 0.36615    |   0.0 |  0.98
Other   |            | 0.01953    |            |       |  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:  431332 ave 431332 max 431332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431332
Ave neighs/atom = 107.833
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.302360572789, Press = 1.03101676815094
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   -13106.678   -13106.678   -13258.887   -13258.887    294.45817    294.45817    68830.336    68830.336    327.55805    327.55805 
   11000   -13115.809   -13115.809   -13264.759   -13264.759    288.15396    288.15396     68783.69     68783.69    26.507924    26.507924 
Loop time of 38.513 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.243 ns/day, 10.698 hours/ns, 25.965 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.215     | 37.215     | 37.215     |   0.0 | 96.63
Neigh   | 0.57116    | 0.57116    | 0.57116    |   0.0 |  1.48
Comm    | 0.15086    | 0.15086    | 0.15086    |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.5267     | 0.5267     | 0.5267     |   0.0 |  1.37
Other   |            | 0.04941    |            |       |  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:  435222 ave 435222 max 435222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435222
Ave neighs/atom = 108.805
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 = 293.020866974847, Press = 9.24292582391832
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   -13115.809   -13115.809   -13264.759   -13264.759    288.15396    288.15396     68783.69     68783.69    26.507924    26.507924 
   12000   -13105.681   -13105.681   -13255.119   -13255.119    289.09787    289.09787    68947.458    68947.458   -47.957339   -47.957339 
Loop time of 37.2304 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.321 ns/day, 10.342 hours/ns, 26.860 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.769     | 35.769     | 35.769     |   0.0 | 96.08
Neigh   | 0.46278    | 0.46278    | 0.46278    |   0.0 |  1.24
Comm    | 0.21059    | 0.21059    | 0.21059    |   0.0 |  0.57
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.70848    | 0.70848    | 0.70848    |   0.0 |  1.90
Other   |            | 0.07916    |            |       |  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:  429570 ave 429570 max 429570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429570
Ave neighs/atom = 107.392
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.773801817185, Press = -3.77893761498713
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   -13105.681   -13105.681   -13255.119   -13255.119    289.09787    289.09787    68947.458    68947.458   -47.957339   -47.957339 
   13000   -13107.203   -13107.203   -13258.774   -13258.774    293.22441    293.22441    68931.211    68931.211   -446.32165   -446.32165 
Loop time of 37.9617 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.276 ns/day, 10.545 hours/ns, 26.342 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    | 36.306     | 36.306     | 36.306     |   0.0 | 95.64
Neigh   | 0.53905    | 0.53905    | 0.53905    |   0.0 |  1.42
Comm    | 0.31011    | 0.31011    | 0.31011    |   0.0 |  0.82
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.75729    | 0.75729    | 0.75729    |   0.0 |  1.99
Other   |            | 0.04926    |            |       |  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:  430398 ave 430398 max 430398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430398
Ave neighs/atom = 107.6
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.862674495989, Press = 0.217567011988114
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   -13107.203   -13107.203   -13258.774   -13258.774    293.22441    293.22441    68931.211    68931.211   -446.32165   -446.32165 
   14000   -13110.077   -13110.077   -13259.305   -13259.305    288.69008    288.69008    68864.496    68864.496    242.17188    242.17188 
Loop time of 38.0701 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.269 ns/day, 10.575 hours/ns, 26.267 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    | 36.337     | 36.337     | 36.337     |   0.0 | 95.45
Neigh   | 0.44695    | 0.44695    | 0.44695    |   0.0 |  1.17
Comm    | 0.27467    | 0.27467    | 0.27467    |   0.0 |  0.72
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.93256    | 0.93256    | 0.93256    |   0.0 |  2.45
Other   |            | 0.07924    |            |       |  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:  430314 ave 430314 max 430314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430314
Ave neighs/atom = 107.579
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.78857229305, Press = -3.1630878391783
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   -13110.077   -13110.077   -13259.305   -13259.305    288.69008    288.69008    68864.496    68864.496    242.17188    242.17188 
   15000   -13102.347   -13102.347   -13254.208   -13254.208    293.78658    293.78658    69009.142    69009.142   -587.42483   -587.42483 
Loop time of 38.1031 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.268 ns/day, 10.584 hours/ns, 26.245 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    | 37.037     | 37.037     | 37.037     |   0.0 | 97.20
Neigh   | 0.42993    | 0.42993    | 0.42993    |   0.0 |  1.13
Comm    | 0.1004     | 0.1004     | 0.1004     |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51706    | 0.51706    | 0.51706    |   0.0 |  1.36
Other   |            | 0.01919    |            |       |  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:  430318 ave 430318 max 430318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430318
Ave neighs/atom = 107.579
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.928107939826, Press = 0.691534868849066
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   -13102.347   -13102.347   -13254.208   -13254.208    293.78658    293.78658    69009.142    69009.142   -587.42483   -587.42483 
   16000   -13108.091   -13108.091   -13258.306   -13258.306    290.60102    290.60102    68879.356    68879.356    300.42709    300.42709 
Loop time of 38.1133 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.267 ns/day, 10.587 hours/ns, 26.238 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    | 36.704     | 36.704     | 36.704     |   0.0 | 96.30
Neigh   | 0.42139    | 0.42139    | 0.42139    |   0.0 |  1.11
Comm    | 0.16035    | 0.16035    | 0.16035    |   0.0 |  0.42
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.71801    | 0.71801    | 0.71801    |   0.0 |  1.88
Other   |            | 0.1096     |            |       |  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:  429572 ave 429572 max 429572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429572
Ave neighs/atom = 107.393
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.918964009317, Press = -2.27355696378385
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   -13108.091   -13108.091   -13258.306   -13258.306    290.60102    290.60102    68879.356    68879.356    300.42709    300.42709 
   17000   -13103.997   -13103.997   -13258.161   -13258.161    298.24154    298.24154    68905.101    68905.101    98.262382    98.262382 
Loop time of 37.9178 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.279 ns/day, 10.533 hours/ns, 26.373 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    | 36.572     | 36.572     | 36.572     |   0.0 | 96.45
Neigh   | 0.49121    | 0.49121    | 0.49121    |   0.0 |  1.30
Comm    | 0.20883    | 0.20883    | 0.20883    |   0.0 |  0.55
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.59664    | 0.59664    | 0.59664    |   0.0 |  1.57
Other   |            | 0.04941    |            |       |  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:  431296 ave 431296 max 431296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431296
Ave neighs/atom = 107.824
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.041737915266, Press = 0.793228638907091
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   -13103.997   -13103.997   -13258.161   -13258.161    298.24154    298.24154    68905.101    68905.101    98.262382    98.262382 
   18000   -13108.781   -13108.781   -13255.129   -13255.129    283.11996    283.11996    68869.456    68869.456    756.68151    756.68151 
Loop time of 37.0314 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.333 ns/day, 10.287 hours/ns, 27.004 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    | 35.638     | 35.638     | 35.638     |   0.0 | 96.24
Neigh   | 0.52742    | 0.52742    | 0.52742    |   0.0 |  1.42
Comm    | 0.10017    | 0.10017    | 0.10017    |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.68631    | 0.68631    | 0.68631    |   0.0 |  1.85
Other   |            | 0.0792     |            |       |  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:  431694 ave 431694 max 431694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431694
Ave neighs/atom = 107.924
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.188550393437, Press = 1.31617581988138
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   -13108.781   -13108.781   -13255.129   -13255.129    283.11996    283.11996    68869.456    68869.456    756.68151    756.68151 
   19000   -13104.269   -13104.269   -13256.749   -13256.749    294.98423    294.98423    68918.178    68918.178    215.37888    215.37888 
Loop time of 35.6894 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.421 ns/day, 9.914 hours/ns, 28.020 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    | 34.536     | 34.536     | 34.536     |   0.0 | 96.77
Neigh   | 0.38622    | 0.38622    | 0.38622    |   0.0 |  1.08
Comm    | 0.07033    | 0.07033    | 0.07033    |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.61709    | 0.61709    | 0.61709    |   0.0 |  1.73
Other   |            | 0.07925    |            |       |  0.22

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:  428842 ave 428842 max 428842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428842
Ave neighs/atom = 107.21
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.093484563793, Press = -2.84808339075831
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   -13104.269   -13104.269   -13256.749   -13256.749    294.98423    294.98423    68918.178    68918.178    215.37888    215.37888 
   20000   -13102.327   -13102.327   -13253.229   -13253.229    291.92948    291.92948    68941.361    68941.361    434.54501    434.54501 
Loop time of 31.6165 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.733 ns/day, 8.782 hours/ns, 31.629 timesteps/s
30.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.563     | 30.563     | 30.563     |   0.0 | 96.67
Neigh   | 0.36175    | 0.36175    | 0.36175    |   0.0 |  1.14
Comm    | 0.089819   | 0.089819   | 0.089819   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53266    | 0.53266    | 0.53266    |   0.0 |  1.68
Other   |            | 0.06922    |            |       |  0.22

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:  431024 ave 431024 max 431024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431024
Ave neighs/atom = 107.756
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.101355576851, Press = 1.53024328283975
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 
   20000   -13102.327   -13102.327   -13253.229   -13253.229    291.92948    291.92948    68941.361    68941.361    434.54501    434.54501 
   21000   -13109.428   -13109.428   -13259.458   -13259.458    290.24335    290.24335    68853.217    68853.217    174.65879    174.65879 
Loop time of 29.03 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.976 ns/day, 8.064 hours/ns, 34.447 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.246     | 28.246     | 28.246     |   0.0 | 97.30
Neigh   | 0.35753    | 0.35753    | 0.35753    |   0.0 |  1.23
Comm    | 0.059936   | 0.059936   | 0.059936   |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34751    | 0.34751    | 0.34751    |   0.0 |  1.20
Other   |            | 0.01921    |            |       |  0.07

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:  431184 ave 431184 max 431184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431184
Ave neighs/atom = 107.796
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.067670291252, Press = -1.32749542656287
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 
   21000   -13109.428   -13109.428   -13259.458   -13259.458    290.24335    290.24335    68853.217    68853.217    174.65879    174.65879 
   22000   -13103.688   -13103.688    -13257.04    -13257.04    296.66832    296.66832    68928.685    68928.685     92.30848     92.30848 
Loop time of 27.7037 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.119 ns/day, 7.695 hours/ns, 36.096 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.72      | 26.72      | 26.72      |   0.0 | 96.45
Neigh   | 0.34772    | 0.34772    | 0.34772    |   0.0 |  1.26
Comm    | 0.12018    | 0.12018    | 0.12018    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.49627    | 0.49627    | 0.49627    |   0.0 |  1.79
Other   |            | 0.01916    |            |       |  0.07

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:  432068 ave 432068 max 432068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 432068
Ave neighs/atom = 108.017
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.980636635809, Press = 2.06469778553003
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 
   22000   -13103.688   -13103.688    -13257.04    -13257.04    296.66832    296.66832    68928.685    68928.685     92.30848     92.30848 
   23000   -13103.196   -13103.196   -13251.971   -13251.971    287.81604    287.81604    68998.542    68998.542     301.1547     301.1547 
Loop time of 26.976 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.203 ns/day, 7.493 hours/ns, 37.070 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.963     | 25.963     | 25.963     |   0.0 | 96.24
Neigh   | 0.29895    | 0.29895    | 0.29895    |   0.0 |  1.11
Comm    | 0.060055   | 0.060055   | 0.060055   |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.57477    | 0.57477    | 0.57477    |   0.0 |  2.13
Other   |            | 0.07948    |            |       |  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:  430542 ave 430542 max 430542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430542
Ave neighs/atom = 107.635
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.945385987244, Press = 0.770118060778018
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 
   23000   -13103.196   -13103.196   -13251.971   -13251.971    287.81604    287.81604    68998.542    68998.542     301.1547     301.1547 
   24000   -13106.098   -13106.098     -13258.4     -13258.4    294.63906    294.63906    68924.499    68924.499   -276.75308   -276.75308 
Loop time of 25.6578 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.367 ns/day, 7.127 hours/ns, 38.974 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    | 24.73      | 24.73      | 24.73      |   0.0 | 96.38
Neigh   | 0.27188    | 0.27188    | 0.27188    |   0.0 |  1.06
Comm    | 0.10023    | 0.10023    | 0.10023    |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.48618    | 0.48618    | 0.48618    |   0.0 |  1.89
Other   |            | 0.06928    |            |       |  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:  428936 ave 428936 max 428936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428936
Ave neighs/atom = 107.234
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.979556226987, Press = -2.61228565243645
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 
   24000   -13106.098   -13106.098     -13258.4     -13258.4    294.63906    294.63906    68924.499    68924.499   -276.75308   -276.75308 
   25000   -13110.423   -13110.423   -13259.286   -13259.286    287.98534    287.98534      68853.9      68853.9    183.51768    183.51768 
Loop time of 24.6067 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.511 ns/day, 6.835 hours/ns, 40.639 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    | 23.653     | 23.653     | 23.653     |   0.0 | 96.13
Neigh   | 0.37384    | 0.37384    | 0.37384    |   0.0 |  1.52
Comm    | 0.15282    | 0.15282    | 0.15282    |   0.0 |  0.62
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36716    | 0.36716    | 0.36716    |   0.0 |  1.49
Other   |            | 0.05934    |            |       |  0.24

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:  431122 ave 431122 max 431122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431122
Ave neighs/atom = 107.781
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.04179325535, Press = 0.44512136081386
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 
   25000   -13110.423   -13110.423   -13259.286   -13259.286    287.98534    287.98534      68853.9      68853.9    183.51768    183.51768 
   26000   -13106.337   -13106.337   -13257.366   -13257.366    292.17577    292.17577    68972.019    68972.019   -645.57298   -645.57298 
Loop time of 23.3466 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.701 ns/day, 6.485 hours/ns, 42.833 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.689     | 22.689     | 22.689     |   0.0 | 97.18
Neigh   | 0.1714     | 0.1714     | 0.1714     |   0.0 |  0.73
Comm    | 0.05983    | 0.05983    | 0.05983    |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3863     | 0.3863     | 0.3863     |   0.0 |  1.65
Other   |            | 0.03966    |            |       |  0.17

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:  432510 ave 432510 max 432510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 432510
Ave neighs/atom = 108.127
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 = 293.042974305111, Press = -1.3558876018228
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 
   26000   -13106.337   -13106.337   -13257.366   -13257.366    292.17577    292.17577    68972.019    68972.019   -645.57298   -645.57298 
   27000   -13102.236   -13102.236   -13255.727   -13255.727    296.93816    296.93816    68927.615    68927.615   -45.297411   -45.297411 
Loop time of 23.5273 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.672 ns/day, 6.535 hours/ns, 42.504 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    | 22.827     | 22.827     | 22.827     |   0.0 | 97.02
Neigh   | 0.25706    | 0.25706    | 0.25706    |   0.0 |  1.09
Comm    | 0.039518   | 0.039518   | 0.039518   |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36492    | 0.36492    | 0.36492    |   0.0 |  1.55
Other   |            | 0.03917    |            |       |  0.17

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:  430862 ave 430862 max 430862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430862
Ave neighs/atom = 107.716
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
68899.103217251

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0