# 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 4.051526293158533*${_u_distance}
variable latticeconst_converted equal 4.051526293158533*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05152629315853
Lattice spacing in x,y,z = 4.05153 4.05153 4.05153
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5153 40.5153 40.5153)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0105069 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_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_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 66505.2583784393    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66505.2583784393/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66505.2583784393/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66505.2583784393/(1*1*${_u_distance})
variable      V0_metal equal 66505.2583784393/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66505.2583784393*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66505.2583784393 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 = 7.95414
  ghost atom cutoff = 7.95414
  binsize = 3.97707, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.95414
      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   -13297.177   -13297.177   -13448.709   -13448.709       293.15       293.15    66505.258    66505.258    2433.7529    2433.7529 
    1000   -13127.445   -13127.445   -13283.486   -13283.486    301.87253    301.87253    67917.856    67917.856   -625.19818   -625.19818 
Loop time of 24.1014 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.585 ns/day, 6.695 hours/ns, 41.491 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.434     | 23.434     | 23.434     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14117    | 0.14117    | 0.14117    |   0.0 |  0.59
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.46626    | 0.46626    | 0.46626    |   0.0 |  1.93
Other   |            | 0.06025    |            |       |  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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 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   -13127.445   -13127.445   -13283.486   -13283.486    301.87253    301.87253    67917.856    67917.856   -625.19818   -625.19818 
    2000   -13142.689   -13142.689   -13293.179   -13293.179    291.13335    291.13335    67818.472    67818.472   -346.17103   -346.17103 
Loop time of 25.364 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.406 ns/day, 7.046 hours/ns, 39.426 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.927     | 24.927     | 24.927     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090802   | 0.090802   | 0.090802   |   0.0 |  0.36
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.32566    | 0.32566    | 0.32566    |   0.0 |  1.28
Other   |            | 0.02006    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  536474 ave 536474 max 536474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536474
Ave neighs/atom = 134.119
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 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   -13142.689   -13142.689   -13293.179   -13293.179    291.13335    291.13335    67818.472    67818.472   -346.17103   -346.17103 
    3000   -13135.584   -13135.584   -13288.172   -13288.172    295.19111    295.19111    67815.748    67815.748    225.64328    225.64328 
Loop time of 25.1111 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.441 ns/day, 6.975 hours/ns, 39.823 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.734     | 24.734     | 24.734     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08074    | 0.08074    | 0.08074    |   0.0 |  0.32
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.27661    | 0.27661    | 0.27661    |   0.0 |  1.10
Other   |            | 0.02018    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  536538 ave 536538 max 536538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536538
Ave neighs/atom = 134.135
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 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   -13135.584   -13135.584   -13288.172   -13288.172    295.19111    295.19111    67815.748    67815.748    225.64328    225.64328 
    4000   -13138.916   -13138.916   -13290.281   -13290.281    292.82538    292.82538    67801.741    67801.741    189.89702    189.89702 
Loop time of 26.1732 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.301 ns/day, 7.270 hours/ns, 38.207 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.726     | 25.726     | 25.726     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08043    | 0.08043    | 0.08043    |   0.0 |  0.31
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.34678    | 0.34678    | 0.34678    |   0.0 |  1.32
Other   |            | 0.02022    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 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:  536572 ave 536572 max 536572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536572
Ave neighs/atom = 134.143
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 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   -13138.916   -13138.916   -13290.281   -13290.281    292.82538    292.82538    67801.741    67801.741    189.89702    189.89702 
    5000   -13137.569   -13137.569   -13289.952   -13289.952    294.79559    294.79559    67830.376    67830.376   -158.17136   -158.17136 
Loop time of 25.2507 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.422 ns/day, 7.014 hours/ns, 39.603 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.733     | 24.733     | 24.733     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060041   | 0.060041   | 0.060041   |   0.0 |  0.24
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.39703    | 0.39703    | 0.39703    |   0.0 |  1.57
Other   |            | 0.06023    |            |       |  0.24

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:  536526 ave 536526 max 536526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536526
Ave neighs/atom = 134.131
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.971712267623, Press = 91.0435245340968
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   -13137.569   -13137.569   -13289.952   -13289.952    294.79559    294.79559    67830.376    67830.376   -158.17136   -158.17136 
    6000   -13137.275   -13137.275   -13289.014   -13289.014    293.54988    293.54988     67866.24     67866.24   -520.61533   -520.61533 
Loop time of 25.4077 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.401 ns/day, 7.058 hours/ns, 39.358 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.769     | 24.769     | 24.769     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12191    | 0.12191    | 0.12191    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47261    | 0.47261    | 0.47261    |   0.0 |  1.86
Other   |            | 0.04385    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  536464 ave 536464 max 536464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536464
Ave neighs/atom = 134.116
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.662241254763, Press = 12.0133438491521
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   -13137.275   -13137.275   -13289.014   -13289.014    293.54988    293.54988     67866.24     67866.24   -520.61533   -520.61533 
    7000   -13139.336   -13139.336   -13287.443   -13287.443    286.52275    286.52275    67842.641    67842.641   -131.36445   -131.36445 
Loop time of 26.8527 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.218 ns/day, 7.459 hours/ns, 37.240 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.27      | 26.27      | 26.27      |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1302     | 0.1302     | 0.1302     |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41232    | 0.41232    | 0.41232    |   0.0 |  1.54
Other   |            | 0.04027    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  536480 ave 536480 max 536480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536480
Ave neighs/atom = 134.12
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.133642649693, Press = -15.800090894813
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   -13139.336   -13139.336   -13287.443   -13287.443    286.52275    286.52275    67842.641    67842.641   -131.36445   -131.36445 
    8000     -13136.6     -13136.6   -13290.415   -13290.415    297.56554    297.56554    67718.201    67718.201    1282.9464    1282.9464 
Loop time of 25.0399 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.450 ns/day, 6.956 hours/ns, 39.936 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.584     | 24.584     | 24.584     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060179   | 0.060179   | 0.060179   |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33578    | 0.33578    | 0.33578    |   0.0 |  1.34
Other   |            | 0.06031    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  536472 ave 536472 max 536472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536472
Ave neighs/atom = 134.118
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.954685676151, Press = -0.627651440247366
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     -13136.6     -13136.6   -13290.415   -13290.415    297.56554    297.56554    67718.201    67718.201    1282.9464    1282.9464 
    9000   -13144.743   -13144.743   -13293.398   -13293.398    287.58368    287.58368    67760.746    67760.746     309.4305     309.4305 
Loop time of 25.1108 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.441 ns/day, 6.975 hours/ns, 39.823 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.529     | 24.529     | 24.529     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059962   | 0.059962   | 0.059962   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.50112    | 0.50112    | 0.50112    |   0.0 |  2.00
Other   |            | 0.02048    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5861 ave 5861 max 5861 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:  536656 ave 536656 max 536656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536656
Ave neighs/atom = 134.164
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.813526918875, Press = 10.6731689451726
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   -13144.743   -13144.743   -13293.398   -13293.398    287.58368    287.58368    67760.746    67760.746     309.4305     309.4305 
   10000   -13137.713   -13137.713   -13289.444   -13289.444    293.53411    293.53411    67887.613    67887.613   -913.45874   -913.45874 
Loop time of 25.6603 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.367 ns/day, 7.128 hours/ns, 38.971 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.998     | 24.998     | 24.998     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12061    | 0.12061    | 0.12061    |   0.0 |  0.47
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.52163    | 0.52163    | 0.52163    |   0.0 |  2.03
Other   |            | 0.02032    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5861 ave 5861 max 5861 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:  536578 ave 536578 max 536578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536578
Ave neighs/atom = 134.144
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.772099316845, Press = 4.15520952409809
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   -13137.713   -13137.713   -13289.444   -13289.444    293.53411    293.53411    67887.613    67887.613   -913.45874   -913.45874 
   11000   -13138.191   -13138.191   -13289.276   -13289.276    292.28571    292.28571    67845.659    67845.659   -341.60924   -341.60924 
Loop time of 24.9354 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.465 ns/day, 6.926 hours/ns, 40.104 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.474     | 24.474     | 24.474     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10037    | 0.10037    | 0.10037    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32115    | 0.32115    | 0.32115    |   0.0 |  1.29
Other   |            | 0.04019    |            |       |  0.16

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:  536468 ave 536468 max 536468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536468
Ave neighs/atom = 134.117
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.836268984415, Press = -2.15341086615389
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   -13138.191   -13138.191   -13289.276   -13289.276    292.28571    292.28571    67845.659    67845.659   -341.60924   -341.60924 
   12000   -13134.621   -13134.621   -13288.832   -13288.832    298.33182    298.33182    67799.455    67799.455    390.96692    390.96692 
Loop time of 25.1222 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.439 ns/day, 6.978 hours/ns, 39.805 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.649     | 24.649     | 24.649     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1005     | 0.1005     | 0.1005     |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31207    | 0.31207    | 0.31207    |   0.0 |  1.24
Other   |            | 0.06046    |            |       |  0.24

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:  536568 ave 536568 max 536568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536568
Ave neighs/atom = 134.142
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.836943724703, Press = -0.393378161821965
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   -13134.621   -13134.621   -13288.832   -13288.832    298.33182    298.33182    67799.455    67799.455    390.96692    390.96692 
   13000   -13137.752   -13137.752   -13289.458   -13289.458     293.4852     293.4852    67787.993    67787.993    476.82287    476.82287 
Loop time of 24.7477 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.491 ns/day, 6.874 hours/ns, 40.408 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.256     | 24.256     | 24.256     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10014    | 0.10014    | 0.10014    |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37094    | 0.37094    | 0.37094    |   0.0 |  1.50
Other   |            | 0.02021    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  536594 ave 536594 max 536594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536594
Ave neighs/atom = 134.149
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.935005403311, Press = 3.19185017578817
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   -13137.752   -13137.752   -13289.458   -13289.458     293.4852     293.4852    67787.993    67787.993    476.82287    476.82287 
   14000   -13143.391   -13143.391   -13291.885   -13291.885     287.2723     287.2723    67864.894    67864.894   -894.02243   -894.02243 
Loop time of 26.9924 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.201 ns/day, 7.498 hours/ns, 37.047 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.399     | 26.399     | 26.399     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12124    | 0.12124    | 0.12124    |   0.0 |  0.45
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41141    | 0.41141    | 0.41141    |   0.0 |  1.52
Other   |            | 0.06034    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  536616 ave 536616 max 536616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536616
Ave neighs/atom = 134.154
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.900677329551, Press = 1.44768468275475
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   -13143.391   -13143.391   -13291.885   -13291.885     287.2723     287.2723    67864.894    67864.894   -894.02243   -894.02243 
   15000   -13137.418   -13137.418   -13288.944   -13288.944    293.13571    293.13571    67854.613    67854.613   -386.87019   -386.87019 
Loop time of 29.2579 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.953 ns/day, 8.127 hours/ns, 34.179 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.624     | 28.624     | 28.624     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10113    | 0.10113    | 0.10113    |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.49242    | 0.49242    | 0.49242    |   0.0 |  1.68
Other   |            | 0.04052    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  536454 ave 536454 max 536454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536454
Ave neighs/atom = 134.113
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.829056730685, Press = -4.07682695116043
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   -13137.418   -13137.418   -13288.944   -13288.944    293.13571    293.13571    67854.613    67854.613   -386.87019   -386.87019 
   16000   -13139.002   -13139.002   -13289.147   -13289.147    290.46564    290.46564    67733.262    67733.262    1169.9572    1169.9572 
Loop time of 28.432 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.039 ns/day, 7.898 hours/ns, 35.172 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.959     | 27.959     | 27.959     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060307   | 0.060307   | 0.060307   |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39245    | 0.39245    | 0.39245    |   0.0 |  1.38
Other   |            | 0.02042    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  536490 ave 536490 max 536490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536490
Ave neighs/atom = 134.123
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.772341905345, Press = 1.68679997564298
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   -13139.002   -13139.002   -13289.147   -13289.147    290.46564    290.46564    67733.262    67733.262    1169.9572    1169.9572 
   17000   -13136.041   -13136.041   -13288.192   -13288.192    294.34669    294.34669    67848.652    67848.652   -202.80367   -202.80367 
Loop time of 28.1659 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.068 ns/day, 7.824 hours/ns, 35.504 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.541     | 27.541     | 27.541     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12076    | 0.12076    | 0.12076    |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42052    | 0.42052    | 0.42052    |   0.0 |  1.49
Other   |            | 0.08323    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 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:  536608 ave 536608 max 536608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536608
Ave neighs/atom = 134.152
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.870963035883, Press = 2.73081575622941
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   -13136.041   -13136.041   -13288.192   -13288.192    294.34669    294.34669    67848.652    67848.652   -202.80367   -202.80367 
   18000   -13137.819   -13137.819   -13288.256   -13288.256     291.0315     291.0315    67847.085    67847.085   -265.22735   -265.22735 
Loop time of 27.556 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.135 ns/day, 7.654 hours/ns, 36.290 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.961     | 26.961     | 26.961     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060754   | 0.060754   | 0.060754   |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51346    | 0.51346    | 0.51346    |   0.0 |  1.86
Other   |            | 0.02076    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  536540 ave 536540 max 536540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536540
Ave neighs/atom = 134.135
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.944043244089, Press = 0.426971775932044
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   -13137.819   -13137.819   -13288.256   -13288.256     291.0315     291.0315    67847.085    67847.085   -265.22735   -265.22735 
   19000   -13136.837   -13136.837   -13288.627   -13288.627    293.64868    293.64868    67814.804    67814.804    198.06053    198.06053 
Loop time of 27.6855 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.121 ns/day, 7.690 hours/ns, 36.120 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.092     | 27.092     | 27.092     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040428   | 0.040428   | 0.040428   |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4924     | 0.4924     | 0.4924     |   0.0 |  1.78
Other   |            | 0.06061    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  536482 ave 536482 max 536482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536482
Ave neighs/atom = 134.12
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.020470675724, Press = 0.266805999741655
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   -13136.837   -13136.837   -13288.627   -13288.627    293.64868    293.64868    67814.804    67814.804    198.06053    198.06053 
   20000     -13140.1     -13140.1   -13291.676   -13291.676    293.23483    293.23483    67786.324    67786.324    236.71772    236.71772 
Loop time of 28.0652 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.079 ns/day, 7.796 hours/ns, 35.631 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.43      | 27.43      | 27.43      |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10078    | 0.10078    | 0.10078    |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47332    | 0.47332    | 0.47332    |   0.0 |  1.69
Other   |            | 0.06078    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  536498 ave 536498 max 536498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536498
Ave neighs/atom = 134.125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.034660205813, Press = 0.754716367258739
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     -13140.1     -13140.1   -13291.676   -13291.676    293.23483    293.23483    67786.324    67786.324    236.71772    236.71772 
   21000    -13136.19    -13136.19   -13287.865   -13287.865     293.4265     293.4265    67880.259    67880.259   -604.05462   -604.05462 
Loop time of 27.7783 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.110 ns/day, 7.716 hours/ns, 35.999 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.237     | 27.237     | 27.237     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08012    | 0.08012    | 0.08012    |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42108    | 0.42108    | 0.42108    |   0.0 |  1.52
Other   |            | 0.04029    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5863 ave 5863 max 5863 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:  536532 ave 536532 max 536532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536532
Ave neighs/atom = 134.133
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.141429770126, Press = 1.78181064109907
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    -13136.19    -13136.19   -13287.865   -13287.865     293.4265     293.4265    67880.259    67880.259   -604.05462   -604.05462 
   22000   -13137.853   -13137.853   -13286.001   -13286.001    286.60257    286.60257    67922.266    67922.266   -1038.7071   -1038.7071 
Loop time of 24.9362 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.465 ns/day, 6.927 hours/ns, 40.102 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.472     | 24.472     | 24.472     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06074    | 0.06074    | 0.06074    |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34288    | 0.34288    | 0.34288    |   0.0 |  1.38
Other   |            | 0.06038    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  536540 ave 536540 max 536540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536540
Ave neighs/atom = 134.135
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.187973766973, Press = -0.878521164330553
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   -13137.853   -13137.853   -13286.001   -13286.001    286.60257    286.60257    67922.266    67922.266   -1038.7071   -1038.7071 
   23000   -13139.744   -13139.744   -13288.415   -13288.415    287.61399    287.61399    67763.394    67763.394    822.92082    822.92082 
Loop time of 27.5976 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.131 ns/day, 7.666 hours/ns, 36.235 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.861     | 26.861     | 26.861     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14125    | 0.14125    | 0.14125    |   0.0 |  0.51
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4946     | 0.4946     | 0.4946     |   0.0 |  1.79
Other   |            | 0.1008     |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  536434 ave 536434 max 536434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536434
Ave neighs/atom = 134.108
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.274176274121, Press = -1.85333248376167
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   -13139.744   -13139.744   -13288.415   -13288.415    287.61399    287.61399    67763.394    67763.394    822.92082    822.92082 
   24000   -13135.909   -13135.909   -13290.154   -13290.154    298.39664    298.39664    67739.955    67739.955    1064.0652    1064.0652 
Loop time of 24.929 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.466 ns/day, 6.925 hours/ns, 40.114 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.343     | 24.343     | 24.343     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080288   | 0.080288   | 0.080288   |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4654     | 0.4654     | 0.4654     |   0.0 |  1.87
Other   |            | 0.04019    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  536566 ave 536566 max 536566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536566
Ave neighs/atom = 134.142
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.260948103922, Press = 1.6805175259613
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   -13135.909   -13135.909   -13290.154   -13290.154    298.39664    298.39664    67739.955    67739.955    1064.0652    1064.0652 
   25000   -13140.846   -13140.846   -13290.856   -13290.856    290.20462    290.20462    67853.248    67853.248   -612.80472   -612.80472 
Loop time of 24.3109 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.554 ns/day, 6.753 hours/ns, 41.134 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.817     | 23.817     | 23.817     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080579   | 0.080579   | 0.080579   |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3532     | 0.3532     | 0.3532     |   0.0 |  1.45
Other   |            | 0.06039    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  536662 ave 536662 max 536662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536662
Ave neighs/atom = 134.166
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.145375355234, Press = 1.83763203735519
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   -13140.846   -13140.846   -13290.856   -13290.856    290.20462    290.20462    67853.248    67853.248   -612.80472   -612.80472 
   26000   -13134.965   -13134.965   -13287.553   -13287.553    295.19123    295.19123    67877.845    67877.845   -547.87286   -547.87286 
Loop time of 23.1596 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.731 ns/day, 6.433 hours/ns, 43.179 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.738     | 22.738     | 22.738     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079661   | 0.079661   | 0.079661   |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.23161    | 0.23161    | 0.23161    |   0.0 |  1.00
Other   |            | 0.1102     |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  536440 ave 536440 max 536440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536440
Ave neighs/atom = 134.11
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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
67821.2743453414

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0