# 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 4.078000083565712*${_u_distance}
variable latticeconst_converted equal 4.078000083565712*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07800008356571
Lattice spacing in x,y,z = 4.078 4.078 4.078
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.78 40.78 40.78)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00053215 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AcklandTichyVitek_1987_Au__MO_104891429740_005
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67817.4867211144    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.4867211144/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.4867211144/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.4867211144/(1*1*${_u_distance})
variable      V0_metal equal 67817.4867211144/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67817.4867211144*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67817.4867211144 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 = 6.99451
  ghost atom cutoff = 6.99451
  binsize = 3.49725, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.99451
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15004.649   -15004.649   -15156.181   -15156.181       293.15       293.15    67817.487    67817.487    2387.4828    2387.4828 
    1000   -14849.829   -14849.829   -15001.352   -15001.352    293.13075    293.13075    69408.429    69408.429   -506.99671   -506.99671 
Loop time of 12.6454 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.833 ns/day, 3.513 hours/ns, 79.080 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.171     | 12.171     | 12.171     |   0.0 | 96.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10855    | 0.10855    | 0.10855    |   0.0 |  0.86
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.30643    | 0.30643    | 0.30643    |   0.0 |  2.42
Other   |            | 0.05964    |            |       |  0.47

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:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14849.829   -14849.829   -15001.352   -15001.352    293.13075    293.13075    69408.429    69408.429   -506.99671   -506.99671 
    2000   -14861.591   -14861.591   -15014.187   -15014.187    295.20764    295.20764    69243.879    69243.879    718.95567    718.95567 
Loop time of 12.2164 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.072 ns/day, 3.393 hours/ns, 81.857 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.881     | 11.881     | 11.881     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058604   | 0.058604   | 0.058604   |   0.0 |  0.48
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.25774    | 0.25774    | 0.25774    |   0.0 |  2.11
Other   |            | 0.0195     |            |       |  0.16

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:  316606 ave 316606 max 316606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316606
Ave neighs/atom = 79.1515
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14861.591   -14861.591   -15014.187   -15014.187    295.20764    295.20764    69243.879    69243.879    718.95567    718.95567 
    3000   -14854.134   -14854.134   -15007.735   -15007.735    297.15051    297.15051    69295.788    69295.788    640.04111    640.04111 
Loop time of 12.3909 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.973 ns/day, 3.442 hours/ns, 80.704 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.815     | 11.815     | 11.815     |   0.0 | 95.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079175   | 0.079175   | 0.079175   |   0.0 |  0.64
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.43723    | 0.43723    | 0.43723    |   0.0 |  3.53
Other   |            | 0.05968    |            |       |  0.48

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:  316580 ave 316580 max 316580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316580
Ave neighs/atom = 79.145
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14854.134   -14854.134   -15007.735   -15007.735    297.15051    297.15051    69295.788    69295.788    640.04111    640.04111 
    4000   -14862.481   -14862.481   -15010.849   -15010.849    287.02911    287.02911    69320.803    69320.803   -747.87656   -747.87656 
Loop time of 11.7306 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.365 ns/day, 3.258 hours/ns, 85.247 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.272     | 11.272     | 11.272     |   0.0 | 96.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099926   | 0.099926   | 0.099926   |   0.0 |  0.85
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.33814    | 0.33814    | 0.33814    |   0.0 |  2.88
Other   |            | 0.0201     |            |       |  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:  316524 ave 316524 max 316524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316524
Ave neighs/atom = 79.131
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14862.481   -14862.481   -15010.849   -15010.849    287.02911    287.02911    69320.803    69320.803   -747.87656   -747.87656 
    5000   -14856.155   -14856.155   -15008.517   -15008.517    294.75535    294.75535    69319.631    69319.631    39.382458    39.382458 
Loop time of 13.4349 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.431 ns/day, 3.732 hours/ns, 74.433 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.918     | 12.918     | 12.918     |   0.0 | 96.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099343   | 0.099343   | 0.099343   |   0.0 |  0.74
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.37794    | 0.37794    | 0.37794    |   0.0 |  2.81
Other   |            | 0.03993    |            |       |  0.30

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:  316562 ave 316562 max 316562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316562
Ave neighs/atom = 79.1405
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 294.409938769848, Press = -66.805343837735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14856.155   -14856.155   -15008.517   -15008.517    294.75535    294.75535    69319.631    69319.631    39.382458    39.382458 
    6000   -14862.077   -14862.077   -15010.695   -15010.695    287.51182    287.51182    69330.426    69330.426   -1006.0393   -1006.0393 
Loop time of 13.3713 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.462 ns/day, 3.714 hours/ns, 74.787 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.841     | 12.841     | 12.841     |   0.0 | 96.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059767   | 0.059767   | 0.059767   |   0.0 |  0.45
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43117    | 0.43117    | 0.43117    |   0.0 |  3.22
Other   |            | 0.03976    |            |       |  0.30

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:  316536 ave 316536 max 316536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316536
Ave neighs/atom = 79.134
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 = 293.724331372956, Press = -24.4864302361955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14862.077   -14862.077   -15010.695   -15010.695    287.51182    287.51182    69330.426    69330.426   -1006.0393   -1006.0393 
    7000   -14857.133   -14857.133   -15010.117   -15010.117     295.9569     295.9569    69322.542    69322.542   -438.27317   -438.27317 
Loop time of 12.3367 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.004 ns/day, 3.427 hours/ns, 81.059 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.977     | 11.977     | 11.977     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079184   | 0.079184   | 0.079184   |   0.0 |  0.64
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26077    | 0.26077    | 0.26077    |   0.0 |  2.11
Other   |            | 0.01967    |            |       |  0.16

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:  316492 ave 316492 max 316492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316492
Ave neighs/atom = 79.123
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 = 293.146177349091, Press = -12.2188026493023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14857.133   -14857.133   -15010.117   -15010.117     295.9569     295.9569    69322.542    69322.542   -438.27317   -438.27317 
    8000    -14859.41    -14859.41   -15011.623   -15011.623    294.46568    294.46568    69228.349    69228.349    1710.1391    1710.1391 
Loop time of 14.0895 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.132 ns/day, 3.914 hours/ns, 70.975 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    | 13.498     | 13.498     | 13.498     |   0.0 | 95.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11993    | 0.11993    | 0.11993    |   0.0 |  0.85
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.39086    | 0.39086    | 0.39086    |   0.0 |  2.77
Other   |            | 0.08062    |            |       |  0.57

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:  316504 ave 316504 max 316504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316504
Ave neighs/atom = 79.126
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 = 293.37475744161, Press = -4.69037473156195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -14859.41    -14859.41   -15011.623   -15011.623    294.46568    294.46568    69228.349    69228.349    1710.1391    1710.1391 
    9000   -14855.052   -14855.052    -15008.38    -15008.38    296.62436    296.62436    69279.179    69279.179    973.56206    973.56206 
Loop time of 12.9365 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.679 ns/day, 3.593 hours/ns, 77.301 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.427     | 12.427     | 12.427     |   0.0 | 96.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16663    | 0.16663    | 0.16663    |   0.0 |  1.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30345    | 0.30345    | 0.30345    |   0.0 |  2.35
Other   |            | 0.03981    |            |       |  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:  316526 ave 316526 max 316526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316526
Ave neighs/atom = 79.1315
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 = 293.139360345173, Press = 6.99065769791168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14855.052   -14855.052    -15008.38    -15008.38    296.62436    296.62436    69279.179    69279.179    973.56206    973.56206 
   10000   -14861.458   -14861.458   -15011.713   -15011.713    290.67708    290.67708    69299.851    69299.851   -455.71404   -455.71404 
Loop time of 12.7163 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.794 ns/day, 3.532 hours/ns, 78.639 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.345     | 12.345     | 12.345     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059452   | 0.059452   | 0.059452   |   0.0 |  0.47
Output  | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 |   0.0 |  0.00
Modify  | 0.26202    | 0.26202    | 0.26202    |   0.0 |  2.06
Other   |            | 0.04994    |            |       |  0.39

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:  316590 ave 316590 max 316590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316590
Ave neighs/atom = 79.1475
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 = 293.238031994895, Press = 8.1101937296202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14861.458   -14861.458   -15011.713   -15011.713    290.67708    290.67708    69299.851    69299.851   -455.71404   -455.71404 
   11000   -14862.108   -14862.108   -15011.578   -15011.578    289.15884    289.15884    69320.792    69320.792   -807.38916   -807.38916 
Loop time of 12.6968 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.805 ns/day, 3.527 hours/ns, 78.760 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.248     | 12.248     | 12.248     |   0.0 | 96.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059568   | 0.059568   | 0.059568   |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32923    | 0.32923    | 0.32923    |   0.0 |  2.59
Other   |            | 0.06015    |            |       |  0.47

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:  316510 ave 316510 max 316510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316510
Ave neighs/atom = 79.1275
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 = 293.257407276564, Press = -2.62338399294391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14862.108   -14862.108   -15011.578   -15011.578    289.15884    289.15884    69320.792    69320.792   -807.38916   -807.38916 
   12000   -14858.925   -14858.925   -15010.813   -15010.813    293.83794    293.83794    69248.547    69248.547    1299.6987    1299.6987 
Loop time of 12.712 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.797 ns/day, 3.531 hours/ns, 78.666 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.292     | 12.292     | 12.292     |   0.0 | 96.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059225   | 0.059225   | 0.059225   |   0.0 |  0.47
Output  | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 |   0.0 |  0.00
Modify  | 0.33154    | 0.33154    | 0.33154    |   0.0 |  2.61
Other   |            | 0.02959    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316430 ave 316430 max 316430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316430
Ave neighs/atom = 79.1075
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 = 293.347275995224, Press = 1.0513141804492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14858.925   -14858.925   -15010.813   -15010.813    293.83794    293.83794    69248.547    69248.547    1299.6987    1299.6987 
   13000   -14862.432   -14862.432   -15012.959   -15012.959    291.20431    291.20431    69278.101    69278.101    5.4316959    5.4316959 
Loop time of 11.4908 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.519 ns/day, 3.192 hours/ns, 87.026 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.15      | 11.15      | 11.15      |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038816   | 0.038816   | 0.038816   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26184    | 0.26184    | 0.26184    |   0.0 |  2.28
Other   |            | 0.03969    |            |       |  0.35

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:  316492 ave 316492 max 316492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316492
Ave neighs/atom = 79.123
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 = 293.525489719253, Press = 3.36549449808383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14862.432   -14862.432   -15012.959   -15012.959    291.20431    291.20431    69278.101    69278.101    5.4316959    5.4316959 
   14000   -14859.675   -14859.675   -15010.093   -15010.093    290.99379    290.99379    69330.583    69330.583   -733.61995   -733.61995 
Loop time of 12.2052 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.079 ns/day, 3.390 hours/ns, 81.932 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.71      | 11.71      | 11.71      |   0.0 | 95.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11195    | 0.11195    | 0.11195    |   0.0 |  0.92
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36326    | 0.36326    | 0.36326    |   0.0 |  2.98
Other   |            | 0.02005    |            |       |  0.16

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:  316456 ave 316456 max 316456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316456
Ave neighs/atom = 79.114
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 = 293.534183120788, Press = 0.0033529489421803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14859.675   -14859.675   -15010.093   -15010.093    290.99379    290.99379    69330.583    69330.583   -733.61995   -733.61995 
   15000   -14855.942   -14855.942   -15010.696   -15010.696    299.38076    299.38076     69318.59     69318.59   -483.55559   -483.55559 
Loop time of 10.6064 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.146 ns/day, 2.946 hours/ns, 94.282 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.233     | 10.233     | 10.233     |   0.0 | 96.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081008   | 0.081008   | 0.081008   |   0.0 |  0.76
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27258    | 0.27258    | 0.27258    |   0.0 |  2.57
Other   |            | 0.01973    |            |       |  0.19

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:  316498 ave 316498 max 316498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316498
Ave neighs/atom = 79.1245
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 = 293.448496985587, Press = 0.972804152721651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14855.942   -14855.942   -15010.696   -15010.696    299.38076    299.38076     69318.59     69318.59   -483.55559   -483.55559 
   16000   -14855.783   -14855.783   -15009.576   -15009.576    297.52431    297.52431    69303.231    69303.231    144.20941    144.20941 
Loop time of 9.09075 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.504 ns/day, 2.525 hours/ns, 110.002 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7427     | 8.7427     | 8.7427     |   0.0 | 96.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03937    | 0.03937    | 0.03937    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2492     | 0.2492     | 0.2492     |   0.0 |  2.74
Other   |            | 0.05947    |            |       |  0.65

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:  316458 ave 316458 max 316458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316458
Ave neighs/atom = 79.1145
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 = 293.545042551218, Press = 0.0234622573131527
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14855.783   -14855.783   -15009.576   -15009.576    297.52431    297.52431    69303.231    69303.231    144.20941    144.20941 
   17000   -14860.812   -14860.812   -15009.834   -15009.834    288.29385    288.29385     69281.97     69281.97    532.70393    532.70393 
Loop time of 11.0577 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.814 ns/day, 3.072 hours/ns, 90.434 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.524     | 10.524     | 10.524     |   0.0 | 95.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059194   | 0.059194   | 0.059194   |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43482    | 0.43482    | 0.43482    |   0.0 |  3.93
Other   |            | 0.03996    |            |       |  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:  316500 ave 316500 max 316500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316500
Ave neighs/atom = 79.125
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 = 293.585102453373, Press = -1.41887188000307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14860.812   -14860.812   -15009.834   -15009.834    288.29385    288.29385     69281.97     69281.97    532.70393    532.70393 
   18000   -14861.538   -14861.538   -15011.008   -15011.008     289.1598     289.1598    69259.331    69259.331    971.64365    971.64365 
Loop time of 9.655 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.949 ns/day, 2.682 hours/ns, 103.573 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3259     | 9.3259     | 9.3259     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038651   | 0.038651   | 0.038651   |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25076    | 0.25076    | 0.25076    |   0.0 |  2.60
Other   |            | 0.03969    |            |       |  0.41

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:  316600 ave 316600 max 316600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316600
Ave neighs/atom = 79.15
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 = 293.538373901493, Press = -0.208418341009934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14861.538   -14861.538   -15011.008   -15011.008     289.1598     289.1598    69259.331    69259.331    971.64365    971.64365 
   19000   -14857.904   -14857.904   -15010.861   -15010.861    295.90613    295.90613    69307.371    69307.371   -475.39752   -475.39752 
Loop time of 10.0034 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.637 ns/day, 2.779 hours/ns, 99.966 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.593      | 9.593      | 9.593      |   0.0 | 95.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078944   | 0.078944   | 0.078944   |   0.0 |  0.79
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28163    | 0.28163    | 0.28163    |   0.0 |  2.82
Other   |            | 0.04978    |            |       |  0.50

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:  316548 ave 316548 max 316548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316548
Ave neighs/atom = 79.137
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 = 293.48018980107, Press = 2.66014005921625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14857.904   -14857.904   -15010.861   -15010.861    295.90613    295.90613    69307.371    69307.371   -475.39752   -475.39752 
   20000    -14859.85    -14859.85   -15012.971   -15012.971    296.22436    296.22436    69302.473    69302.473   -587.96053   -587.96053 
Loop time of 10.5282 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.207 ns/day, 2.925 hours/ns, 94.983 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.136     | 10.136     | 10.136     |   0.0 | 96.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089288   | 0.089288   | 0.089288   |   0.0 |  0.85
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28283    | 0.28283    | 0.28283    |   0.0 |  2.69
Other   |            | 0.01979    |            |       |  0.19

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:  316396 ave 316396 max 316396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316396
Ave neighs/atom = 79.099
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 = 293.505616646191, Press = 0.776809640606303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -14859.85    -14859.85   -15012.971   -15012.971    296.22436    296.22436    69302.473    69302.473   -587.96053   -587.96053 
   21000   -14852.706   -14852.706    -15007.87    -15007.87    300.17464    300.17464    69376.566    69376.566   -1530.8763   -1530.8763 
Loop time of 10.7951 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.004 ns/day, 2.999 hours/ns, 92.635 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.352     | 10.352     | 10.352     |   0.0 | 95.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11954    | 0.11954    | 0.11954    |   0.0 |  1.11
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.30361    | 0.30361    | 0.30361    |   0.0 |  2.81
Other   |            | 0.01983    |            |       |  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:  316394 ave 316394 max 316394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316394
Ave neighs/atom = 79.0985
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 = 293.606130831455, Press = 1.03688091146914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -14852.706   -14852.706    -15007.87    -15007.87    300.17464    300.17464    69376.566    69376.566   -1530.8763   -1530.8763 
   22000    -14861.63    -14861.63   -15012.778   -15012.778    292.40688    292.40688    69263.655    69263.655    554.34389    554.34389 
Loop time of 11.1514 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.748 ns/day, 3.098 hours/ns, 89.675 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.769     | 10.769     | 10.769     |   0.0 | 96.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058898   | 0.058898   | 0.058898   |   0.0 |  0.53
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28342    | 0.28342    | 0.28342    |   0.0 |  2.54
Other   |            | 0.03959    |            |       |  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:  316440 ave 316440 max 316440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316440
Ave neighs/atom = 79.11
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.637769614828, Press = 0.686558569514261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -14861.63    -14861.63   -15012.778   -15012.778    292.40688    292.40688    69263.655    69263.655    554.34389    554.34389 
   23000    -14858.81    -14858.81   -15012.097   -15012.097    296.54552    296.54552    69288.877    69288.877    -15.97756    -15.97756 
Loop time of 8.90303 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.705 ns/day, 2.473 hours/ns, 112.321 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5777     | 8.5777     | 8.5777     |   0.0 | 96.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03879    | 0.03879    | 0.03879    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26676    | 0.26676    | 0.26676    |   0.0 |  3.00
Other   |            | 0.01976    |            |       |  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:  316488 ave 316488 max 316488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316488
Ave neighs/atom = 79.122
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 = 293.505546396381, Press = -1.31268910602159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -14858.81    -14858.81   -15012.097   -15012.097    296.54552    296.54552    69288.877    69288.877    -15.97756    -15.97756 
   24000   -14863.232   -14863.232   -15010.552   -15010.552    285.00217    285.00217    69284.257    69284.257    489.16018    489.16018 
Loop time of 10.2291 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.446 ns/day, 2.841 hours/ns, 97.760 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8728     | 9.8728     | 9.8728     |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055365   | 0.055365   | 0.055365   |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26106    | 0.26106    | 0.26106    |   0.0 |  2.55
Other   |            | 0.03985    |            |       |  0.39

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:  316664 ave 316664 max 316664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316664
Ave neighs/atom = 79.166
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 = 293.510483494637, Press = -0.402595934184088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -14863.232   -14863.232   -15010.552   -15010.552    285.00217    285.00217    69284.257    69284.257    489.16018    489.16018 
   25000   -14857.402   -14857.402   -15010.353   -15010.353    295.89258    295.89258     69232.57     69232.57    2088.3468    2088.3468 
Loop time of 10.6284 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.129 ns/day, 2.952 hours/ns, 94.088 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.227     | 10.227     | 10.227     |   0.0 | 96.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059143   | 0.059143   | 0.059143   |   0.0 |  0.56
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32234    | 0.32234    | 0.32234    |   0.0 |  3.03
Other   |            | 0.01969    |            |       |  0.19

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:  316558 ave 316558 max 316558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316558
Ave neighs/atom = 79.1395
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 = 293.466758088473, Press = -1.11160065509177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -14857.402   -14857.402   -15010.353   -15010.353    295.89258    295.89258     69232.57     69232.57    2088.3468    2088.3468 
   26000   -14861.391   -14861.391   -15012.468   -15012.468    292.26792    292.26792    69221.964    69221.964    1830.3217    1830.3217 
Loop time of 10.2048 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.467 ns/day, 2.835 hours/ns, 97.994 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8254     | 9.8254     | 9.8254     |   0.0 | 96.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058837   | 0.058837   | 0.058837   |   0.0 |  0.58
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28094    | 0.28094    | 0.28094    |   0.0 |  2.75
Other   |            | 0.03957    |            |       |  0.39

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:  316658 ave 316658 max 316658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316658
Ave neighs/atom = 79.1645
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 = 293.409505142759, Press = 0.609793716765794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -14861.391   -14861.391   -15012.468   -15012.468    292.26792    292.26792    69221.964    69221.964    1830.3217    1830.3217 
   27000   -14858.116   -14858.116   -15013.441   -15013.441    300.48716    300.48716    69256.983    69256.983    563.00027    563.00027 
Loop time of 11.9362 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.238 ns/day, 3.316 hours/ns, 83.778 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.562     | 11.562     | 11.562     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060194   | 0.060194   | 0.060194   |   0.0 |  0.50
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.25374    | 0.25374    | 0.25374    |   0.0 |  2.13
Other   |            | 0.06011    |            |       |  0.50

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:  316572 ave 316572 max 316572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316572
Ave neighs/atom = 79.143
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 = 293.387993699809, Press = -0.364275530074379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -14858.116   -14858.116   -15013.441   -15013.441    300.48716    300.48716    69256.983    69256.983    563.00027    563.00027 
   28000   -14859.698   -14859.698    -15011.12    -15011.12    292.93533    292.93533    69303.689    69303.689   -114.29962   -114.29962 
Loop time of 11.8466 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.293 ns/day, 3.291 hours/ns, 84.413 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.445     | 11.445     | 11.445     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05933    | 0.05933    | 0.05933    |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3226     | 0.3226     | 0.3226     |   0.0 |  2.72
Other   |            | 0.02003    |            |       |  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:  316540 ave 316540 max 316540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316540
Ave neighs/atom = 79.135
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 = 293.364996581271, Press = -1.11770547824663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -14859.698   -14859.698    -15011.12    -15011.12    292.93533    292.93533    69303.689    69303.689   -114.29962   -114.29962 
   29000   -14861.579   -14861.579   -15013.704   -15013.704    294.29483    294.29483    69248.435    69248.435    741.07187    741.07187 
Loop time of 11.8305 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.303 ns/day, 3.286 hours/ns, 84.528 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.449     | 11.449     | 11.449     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05904    | 0.05904    | 0.05904    |   0.0 |  0.50
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26222    | 0.26222    | 0.26222    |   0.0 |  2.22
Other   |            | 0.05995    |            |       |  0.51

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:  316578 ave 316578 max 316578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316578
Ave neighs/atom = 79.1445
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 = 293.383412148321, Press = -0.815221127546329
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -14861.579   -14861.579   -15013.704   -15013.704    294.29483    294.29483    69248.435    69248.435    741.07187    741.07187 
   30000   -14853.481   -14853.481   -15006.937   -15006.937    296.87248    296.87248    69283.457    69283.457    1287.1292    1287.1292 
Loop time of 11.0502 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.819 ns/day, 3.069 hours/ns, 90.496 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.567     | 10.567     | 10.567     |   0.0 | 95.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099853   | 0.099853   | 0.099853   |   0.0 |  0.90
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34326    | 0.34326    | 0.34326    |   0.0 |  3.11
Other   |            | 0.04001    |            |       |  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:  316504 ave 316504 max 316504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316504
Ave neighs/atom = 79.126
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 = 293.400022138373, Press = -0.776922783799763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -14853.481   -14853.481   -15006.937   -15006.937    296.87248    296.87248    69283.457    69283.457    1287.1292    1287.1292 
   31000   -14860.349   -14860.349    -15013.37    -15013.37    296.03078    296.03078    69301.375    69301.375   -839.34554   -839.34554 
Loop time of 9.30385 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.286 ns/day, 2.584 hours/ns, 107.482 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0403     | 9.0403     | 9.0403     |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081588   | 0.081588   | 0.081588   |   0.0 |  0.88
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1622     | 0.1622     | 0.1622     |   0.0 |  1.74
Other   |            | 0.01975    |            |       |  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:  316660 ave 316660 max 316660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316660
Ave neighs/atom = 79.165
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 = 293.433650377473, Press = 0.946320365024303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -14860.349   -14860.349    -15013.37    -15013.37    296.03078    296.03078    69301.375    69301.375   -839.34554   -839.34554 
   32000   -14860.302   -14860.302   -15010.022   -15010.022    289.64205    289.64205     69318.08     69318.08   -600.60957   -600.60957 
Loop time of 10.2409 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.437 ns/day, 2.845 hours/ns, 97.648 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8953     | 9.8953     | 9.8953     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099358   | 0.099358   | 0.099358   |   0.0 |  0.97
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22626    | 0.22626    | 0.22626    |   0.0 |  2.21
Other   |            | 0.01997    |            |       |  0.19

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:  316246 ave 316246 max 316246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316246
Ave neighs/atom = 79.0615
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 = 293.428574717854, Press = 0.174521198812418
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -14860.302   -14860.302   -15010.022   -15010.022    289.64205    289.64205     69318.08     69318.08   -600.60957   -600.60957 
   33000   -14862.376   -14862.376    -15013.78    -15013.78    292.90011    292.90011    69261.377    69261.377    331.05246    331.05246 
Loop time of 10.3522 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.346 ns/day, 2.876 hours/ns, 96.598 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9332     | 9.9332     | 9.9332     |   0.0 | 95.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097885   | 0.097885   | 0.097885   |   0.0 |  0.95
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28136    | 0.28136    | 0.28136    |   0.0 |  2.72
Other   |            | 0.03971    |            |       |  0.38

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:  316498 ave 316498 max 316498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316498
Ave neighs/atom = 79.1245
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 = 293.365888749387, Press = 0.22057484946614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -14862.376   -14862.376    -15013.78    -15013.78    292.90011    292.90011    69261.377    69261.377    331.05246    331.05246 
   34000   -14859.749   -14859.749   -15010.954   -15010.954    292.51636    292.51636    69296.469    69296.469    36.993336    36.993336 
Loop time of 8.85868 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.753 ns/day, 2.461 hours/ns, 112.884 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5384     | 8.5384     | 8.5384     |   0.0 | 96.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058767   | 0.058767   | 0.058767   |   0.0 |  0.66
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22188    | 0.22188    | 0.22188    |   0.0 |  2.50
Other   |            | 0.03961    |            |       |  0.45

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:  316488 ave 316488 max 316488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316488
Ave neighs/atom = 79.122
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 = 293.386099554573, Press = -0.420697700078776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -14859.749   -14859.749   -15010.954   -15010.954    292.51636    292.51636    69296.469    69296.469    36.993336    36.993336 
   35000   -14864.484   -14864.484   -15013.653   -15013.653    288.57828    288.57828    69317.801    69317.801     -1368.85     -1368.85 
Loop time of 9.13514 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.458 ns/day, 2.538 hours/ns, 109.467 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7928     | 8.7928     | 8.7928     |   0.0 | 96.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058923   | 0.058923   | 0.058923   |   0.0 |  0.65
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22344    | 0.22344    | 0.22344    |   0.0 |  2.45
Other   |            | 0.05997    |            |       |  0.66

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:  316528 ave 316528 max 316528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316528
Ave neighs/atom = 79.132
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 = 293.355537068813, Press = -0.560795664676349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -14864.484   -14864.484   -15013.653   -15013.653    288.57828    288.57828    69317.801    69317.801     -1368.85     -1368.85 
   36000    -14860.15    -14860.15   -15010.755   -15010.755    291.35437    291.35437    69319.716    69319.716   -706.98314   -706.98314 
Loop time of 8.95021 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.653 ns/day, 2.486 hours/ns, 111.729 timesteps/s
70.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7296     | 8.7296     | 8.7296     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038655   | 0.038655   | 0.038655   |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.16203    | 0.16203    | 0.16203    |   0.0 |  1.81
Other   |            | 0.0199     |            |       |  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:  316356 ave 316356 max 316356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316356
Ave neighs/atom = 79.089
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 = 293.307525981593, Press = -0.24710484938766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -14860.15    -14860.15   -15010.755   -15010.755    291.35437    291.35437    69319.716    69319.716   -706.98314   -706.98314 
   37000   -14857.839   -14857.839   -15006.178   -15006.178    286.97101    286.97101    69287.566    69287.566    1296.6932    1296.6932 
Loop time of 8.11123 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.652 ns/day, 2.253 hours/ns, 123.286 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8504     | 7.8504     | 7.8504     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038658   | 0.038658   | 0.038658   |   0.0 |  0.48
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.20244    | 0.20244    | 0.20244    |   0.0 |  2.50
Other   |            | 0.01969    |            |       |  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:  316440 ave 316440 max 316440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316440
Ave neighs/atom = 79.11
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.253818496753, Press = 0.201835621918976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -14857.839   -14857.839   -15006.178   -15006.178    286.97101    286.97101    69287.566    69287.566    1296.6932    1296.6932 
   38000   -14864.011   -14864.011   -15012.045   -15012.045    286.38188    286.38188    69272.662    69272.662    150.41512    150.41512 
Loop time of 8.46192 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.210 ns/day, 2.351 hours/ns, 118.176 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1122     | 8.1122     | 8.1122     |   0.0 | 95.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038861   | 0.038861   | 0.038861   |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29109    | 0.29109    | 0.29109    |   0.0 |  3.44
Other   |            | 0.01976    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316642 ave 316642 max 316642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316642
Ave neighs/atom = 79.1605
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 = 293.257431761003, Press = 0.631583688631142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -14864.011   -14864.011   -15012.045   -15012.045    286.38188    286.38188    69272.662    69272.662    150.41512    150.41512 
   39000   -14855.057   -14855.057   -15009.838   -15009.838    299.43532    299.43532    69333.319    69333.319   -666.51591   -666.51591 
Loop time of 8.70407 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.926 ns/day, 2.418 hours/ns, 114.889 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.404      | 8.404      | 8.404      |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038693   | 0.038693   | 0.038693   |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24169    | 0.24169    | 0.24169    |   0.0 |  2.78
Other   |            | 0.01971    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  316480 ave 316480 max 316480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316480
Ave neighs/atom = 79.12
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"
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
69298.2646330284

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0