# 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 4.0320824623107905*${_u_distance}
variable latticeconst_converted equal 4.0320824623107905*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03208246231079
Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000492096 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_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002
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 65552.3426255506    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3426255506/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3426255506/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3426255506/(1*1*${_u_distance})
variable      V0_metal equal 65552.3426255506/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65552.3426255506*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65552.3426255506 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 7.55805
  ghost atom cutoff = 7.55805
  binsize = 3.77903, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55805
      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   -13309.144   -13309.144       -13440       -13440       253.15       253.15    65552.343    65552.343    2132.1939    2132.1939 
    1000   -13172.173   -13172.173   -13311.731   -13311.731    269.98301    269.98301    66372.891    66372.891   -73.424515   -73.424515 
Loop time of 22.6649 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.812 ns/day, 6.296 hours/ns, 44.121 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.003     | 22.003     | 22.003     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12051    | 0.12051    | 0.12051    |   0.0 |  0.53
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.50067    | 0.50067    | 0.50067    |   0.0 |  2.21
Other   |            | 0.04034    |            |       |  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:  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   -13172.173   -13172.173   -13311.731   -13311.731    269.98301    269.98301    66372.891    66372.891   -73.424515   -73.424515 
    2000   -13179.958   -13179.958   -13309.769   -13309.769    251.12765    251.12765    66381.528    66381.528   -435.31834   -435.31834 
Loop time of 24.3561 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.547 ns/day, 6.766 hours/ns, 41.057 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.707     | 23.707     | 23.707     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080017   | 0.080017   | 0.080017   |   0.0 |  0.33
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.48853    | 0.48853    | 0.48853    |   0.0 |  2.01
Other   |            | 0.0805     |            |       |  0.33

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:  428708 ave 428708 max 428708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428708
Ave neighs/atom = 107.177
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   -13179.958   -13179.958   -13309.769   -13309.769    251.12765    251.12765    66381.528    66381.528   -435.31834   -435.31834 
    3000   -13179.523   -13179.523   -13310.924   -13310.924    254.20311    254.20311    66339.009    66339.009   -50.697099   -50.697099 
Loop time of 23.8473 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.623 ns/day, 6.624 hours/ns, 41.934 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.201     | 23.201     | 23.201     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12945    | 0.12945    | 0.12945    |   0.0 |  0.54
Output  | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 |   0.0 |  0.00
Modify  | 0.45669    | 0.45669    | 0.45669    |   0.0 |  1.92
Other   |            | 0.06037    |            |       |  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:  428510 ave 428510 max 428510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428510
Ave neighs/atom = 107.127
Neighbor list builds = 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   -13179.523   -13179.523   -13310.924   -13310.924    254.20311    254.20311    66339.009    66339.009   -50.697099   -50.697099 
    4000   -13176.076   -13176.076   -13307.596   -13307.596    254.43384    254.43384    66290.827    66290.827    815.66778    815.66778 
Loop time of 23.5469 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.669 ns/day, 6.541 hours/ns, 42.468 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.752     | 22.752     | 22.752     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2104     | 0.2104     | 0.2104     |   0.0 |  0.89
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.44461    | 0.44461    | 0.44461    |   0.0 |  1.89
Other   |            | 0.1403     |            |       |  0.60

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:  429752 ave 429752 max 429752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429752
Ave neighs/atom = 107.438
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   -13176.076   -13176.076   -13307.596   -13307.596    254.43384    254.43384    66290.827    66290.827    815.66778    815.66778 
    5000   -13181.424   -13181.424   -13310.615   -13310.615     249.9282     249.9282    66393.423    66393.423   -642.80529   -642.80529 
Loop time of 20.6488 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.184 ns/day, 5.736 hours/ns, 48.429 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.032     | 20.032     | 20.032     |   0.0 | 97.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080191   | 0.080191   | 0.080191   |   0.0 |  0.39
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41637    | 0.41637    | 0.41637    |   0.0 |  2.02
Other   |            | 0.1205     |            |       |  0.58

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:  430632 ave 430632 max 430632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430632
Ave neighs/atom = 107.658
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 = 250.927891965488, Press = 543.628518730905
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   -13181.424   -13181.424   -13310.615   -13310.615     249.9282     249.9282    66393.423    66393.423   -642.80529   -642.80529 
    6000    -13176.31    -13176.31   -13308.893   -13308.893    256.49047    256.49047    66400.485    66400.485     -596.776     -596.776 
Loop time of 24.2038 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.570 ns/day, 6.723 hours/ns, 41.316 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.612     | 23.612     | 23.612     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099561   | 0.099561   | 0.099561   |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39249    | 0.39249    | 0.39249    |   0.0 |  1.62
Other   |            | 0.1        |            |       |  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:  428278 ave 428278 max 428278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428278
Ave neighs/atom = 107.07
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 = 253.028688521497, Press = 5.07633406725564
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    -13176.31    -13176.31   -13308.893   -13308.893    256.49047    256.49047    66400.485    66400.485     -596.776     -596.776 
    7000   -13179.968   -13179.968   -13310.519   -13310.519    252.56038    252.56038    66267.965    66267.965    895.42213    895.42213 
Loop time of 25.4436 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.396 ns/day, 7.068 hours/ns, 39.303 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.946     | 24.946     | 24.946     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11783    | 0.11783    | 0.11783    |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35926    | 0.35926    | 0.35926    |   0.0 |  1.41
Other   |            | 0.02002    |            |       |  0.08

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:  428154 ave 428154 max 428154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428154
Ave neighs/atom = 107.038
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 = 252.964950478225, Press = 13.3725927639272
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   -13179.968   -13179.968   -13310.519   -13310.519    252.56038    252.56038    66267.965    66267.965    895.42213    895.42213 
    8000   -13179.033   -13179.033   -13309.537   -13309.537    252.46886    252.46886    66347.727    66347.727    59.037288    59.037288 
Loop time of 25.7162 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.360 ns/day, 7.143 hours/ns, 38.886 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.073     | 25.073     | 25.073     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10482    | 0.10482    | 0.10482    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43795    | 0.43795    | 0.43795    |   0.0 |  1.70
Other   |            | 0.09996    |            |       |  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:  430998 ave 430998 max 430998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430998
Ave neighs/atom = 107.749
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 = 253.071840381284, Press = 14.7443392011734
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   -13179.033   -13179.033   -13309.537   -13309.537    252.46886    252.46886    66347.727    66347.727    59.037288    59.037288 
    9000   -13176.723   -13176.723   -13309.105   -13309.105     256.1015     256.1015     66398.37     66398.37   -466.98466   -466.98466 
Loop time of 25.0981 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.442 ns/day, 6.972 hours/ns, 39.844 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.457     | 24.457     | 24.457     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11948    | 0.11948    | 0.11948    |   0.0 |  0.48
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4414     | 0.4414     | 0.4414     |   0.0 |  1.76
Other   |            | 0.08017    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  429352 ave 429352 max 429352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429352
Ave neighs/atom = 107.338
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 = 252.830327079033, Press = 7.5260020284705
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   -13176.723   -13176.723   -13309.105   -13309.105     256.1015     256.1015     66398.37     66398.37   -466.98466   -466.98466 
   10000   -13179.901   -13179.901   -13309.296   -13309.296    250.32383    250.32383    66331.883    66331.883    206.14116    206.14116 
Loop time of 23.619 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.658 ns/day, 6.561 hours/ns, 42.339 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.154     | 23.154     | 23.154     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079547   | 0.079547   | 0.079547   |   0.0 |  0.34
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.34543    | 0.34543    | 0.34543    |   0.0 |  1.46
Other   |            | 0.03997    |            |       |  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:  428442 ave 428442 max 428442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428442
Ave neighs/atom = 107.111
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 = 252.838938516216, Press = 4.05534728137586
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   -13179.901   -13179.901   -13309.296   -13309.296    250.32383    250.32383    66331.883    66331.883    206.14116    206.14116 
   11000   -13176.157   -13176.157   -13310.767   -13310.767    260.41259    260.41259    66334.032    66334.032    232.90744    232.90744 
Loop time of 24.7444 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.492 ns/day, 6.873 hours/ns, 40.413 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.079     | 24.079     | 24.079     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23982    | 0.23982    | 0.23982    |   0.0 |  0.97
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38553    | 0.38553    | 0.38553    |   0.0 |  1.56
Other   |            | 0.03995    |            |       |  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:  429810 ave 429810 max 429810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429810
Ave neighs/atom = 107.453
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 = 252.945032174788, Press = 6.90789719403894
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   -13176.157   -13176.157   -13310.767   -13310.767    260.41259    260.41259    66334.032    66334.032    232.90744    232.90744 
   12000   -13180.877   -13180.877   -13309.362   -13309.362    248.56195    248.56195     66356.68     66356.68   -175.44671   -175.44671 
Loop time of 24.1398 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.579 ns/day, 6.706 hours/ns, 41.425 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.654     | 23.654     | 23.654     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059481   | 0.059481   | 0.059481   |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38605    | 0.38605    | 0.38605    |   0.0 |  1.60
Other   |            | 0.04038    |            |       |  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:  430158 ave 430158 max 430158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430158
Ave neighs/atom = 107.54
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.008435085099, Press = 4.48365289234284
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   -13180.877   -13180.877   -13309.362   -13309.362    248.56195    248.56195     66356.68     66356.68   -175.44671   -175.44671 
   13000   -13178.484   -13178.484   -13309.978   -13309.978    254.38362    254.38362    66362.432    66362.432   -188.65376   -188.65376 
Loop time of 22.7882 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.791 ns/day, 6.330 hours/ns, 43.882 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.324     | 22.324     | 22.324     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07935    | 0.07935    | 0.07935    |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36497    | 0.36497    | 0.36497    |   0.0 |  1.60
Other   |            | 0.01985    |            |       |  0.09

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:  429090 ave 429090 max 429090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429090
Ave neighs/atom = 107.272
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 = 253.09117274506, Press = 0.579178206235597
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   -13178.484   -13178.484   -13309.978   -13309.978    254.38362    254.38362    66362.432    66362.432   -188.65376   -188.65376 
   14000   -13177.545   -13177.545   -13310.022   -13310.022    256.28578    256.28578    66275.724    66275.724    904.24617    904.24617 
Loop time of 23.0564 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.747 ns/day, 6.405 hours/ns, 43.372 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    | 22.461     | 22.461     | 22.461     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099806   | 0.099806   | 0.099806   |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47519    | 0.47519    | 0.47519    |   0.0 |  2.06
Other   |            | 0.01991    |            |       |  0.09

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:  428688 ave 428688 max 428688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428688
Ave neighs/atom = 107.172
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 = 253.155020797324, Press = 3.51039548822461
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   -13177.545   -13177.545   -13310.022   -13310.022    256.28578    256.28578    66275.724    66275.724    904.24617    904.24617 
   15000   -13179.893   -13179.893   -13308.631   -13308.631    249.05192    249.05192    66361.605    66361.605   -144.24703   -144.24703 
Loop time of 23.561 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.667 ns/day, 6.545 hours/ns, 42.443 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.956     | 22.956     | 22.956     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099567   | 0.099567   | 0.099567   |   0.0 |  0.42
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44496    | 0.44496    | 0.44496    |   0.0 |  1.89
Other   |            | 0.06047    |            |       |  0.26

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:  430880 ave 430880 max 430880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430880
Ave neighs/atom = 107.72
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 = 253.096627328022, Press = 6.86559089366615
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   -13179.893   -13179.893   -13308.631   -13308.631    249.05192    249.05192    66361.605    66361.605   -144.24703   -144.24703 
   16000   -13178.423   -13178.423   -13307.954   -13307.954    250.58608    250.58608    66462.947    66462.947   -1302.6774   -1302.6774 
Loop time of 23.6015 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.661 ns/day, 6.556 hours/ns, 42.370 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.076     | 23.076     | 23.076     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099517   | 0.099517   | 0.099517   |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40632    | 0.40632    | 0.40632    |   0.0 |  1.72
Other   |            | 0.0199     |            |       |  0.08

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:  429106 ave 429106 max 429106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429106
Ave neighs/atom = 107.276
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 = 253.156965637807, Press = 0.734063016499844
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   -13178.423   -13178.423   -13307.954   -13307.954    250.58608    250.58608    66462.947    66462.947   -1302.6774   -1302.6774 
   17000   -13184.856   -13184.856   -13312.284   -13312.284    246.51876    246.51876    66306.582    66306.582    216.52204    216.52204 
Loop time of 22.1106 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.908 ns/day, 6.142 hours/ns, 45.227 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.585     | 21.585     | 21.585     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059447   | 0.059447   | 0.059447   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40604    | 0.40604    | 0.40604    |   0.0 |  1.84
Other   |            | 0.05981    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427234 ave 427234 max 427234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427234
Ave neighs/atom = 106.808
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 = 253.011374149472, Press = 1.2494141221859
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   -13184.856   -13184.856   -13312.284   -13312.284    246.51876    246.51876    66306.582    66306.582    216.52204    216.52204 
   18000   -13179.046   -13179.046    -13310.48    -13310.48     254.2676     254.2676    66297.981    66297.981     496.1976     496.1976 
Loop time of 20.4644 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.222 ns/day, 5.685 hours/ns, 48.865 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.743     | 19.743     | 19.743     |   0.0 | 96.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17586    | 0.17586    | 0.17586    |   0.0 |  0.86
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.50532    | 0.50532    | 0.50532    |   0.0 |  2.47
Other   |            | 0.04001    |            |       |  0.20

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:  430604 ave 430604 max 430604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430604
Ave neighs/atom = 107.651
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 = 253.048173980786, Press = 1.7738752452333
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   -13179.046   -13179.046    -13310.48    -13310.48     254.2676     254.2676    66297.981    66297.981     496.1976     496.1976 
   19000   -13176.093   -13176.093    -13306.65    -13306.65    252.57243    252.57243    66353.517    66353.517    18.120425    18.120425 
Loop time of 20.5921 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.196 ns/day, 5.720 hours/ns, 48.562 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.948     | 19.948     | 19.948     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07956    | 0.07956    | 0.07956    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52511    | 0.52511    | 0.52511    |   0.0 |  2.55
Other   |            | 0.03982    |            |       |  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:  430568 ave 430568 max 430568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430568
Ave neighs/atom = 107.642
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 = 253.097837005594, Press = 3.73126426951713
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   -13176.093   -13176.093    -13306.65    -13306.65    252.57243    252.57243    66353.517    66353.517    18.120425    18.120425 
   20000   -13180.237   -13180.237   -13308.676   -13308.676    248.47506    248.47506    66391.478    66391.478   -559.01975   -559.01975 
Loop time of 20.5441 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.206 ns/day, 5.707 hours/ns, 48.676 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.811     | 19.811     | 19.811     |   0.0 | 96.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13933    | 0.13933    | 0.13933    |   0.0 |  0.68
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.49343    | 0.49343    | 0.49343    |   0.0 |  2.40
Other   |            | 0.09999    |            |       |  0.49

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:  429470 ave 429470 max 429470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429470
Ave neighs/atom = 107.368
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 = 253.200273075928, Press = 1.59548326512819
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   -13180.237   -13180.237   -13308.676   -13308.676    248.47506    248.47506    66391.478    66391.478   -559.01975   -559.01975 
   21000   -13180.279   -13180.279   -13309.288   -13309.288     249.5772     249.5772    66298.635    66298.635     562.6024     562.6024 
Loop time of 19.2384 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.491 ns/day, 5.344 hours/ns, 51.980 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.875     | 18.875     | 18.875     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059163   | 0.059163   | 0.059163   |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26459    | 0.26459    | 0.26459    |   0.0 |  1.38
Other   |            | 0.03976    |            |       |  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:  428726 ave 428726 max 428726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428726
Ave neighs/atom = 107.181
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 = 253.246738944806, Press = 0.325332207835113
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   -13180.279   -13180.279   -13309.288   -13309.288     249.5772     249.5772    66298.635    66298.635     562.6024     562.6024 
   22000   -13177.798   -13177.798   -13306.718   -13306.718    249.40469    249.40469    66229.836    66229.836    1472.4588    1472.4588 
Loop time of 19.3983 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.454 ns/day, 5.388 hours/ns, 51.551 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    | 18.965     | 18.965     | 18.965     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078983   | 0.078983   | 0.078983   |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33474    | 0.33474    | 0.33474    |   0.0 |  1.73
Other   |            | 0.01973    |            |       |  0.10

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:  430598 ave 430598 max 430598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430598
Ave neighs/atom = 107.65
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.149101409266, Press = 3.9851986307248
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   -13177.798   -13177.798   -13306.718   -13306.718    249.40469    249.40469    66229.836    66229.836    1472.4588    1472.4588 
   23000   -13179.801   -13179.801   -13308.937   -13308.937    249.82313    249.82313    66429.614    66429.614   -932.97346   -932.97346 
Loop time of 19.0639 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.532 ns/day, 5.296 hours/ns, 52.455 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    | 18.683     | 18.683     | 18.683     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059058   | 0.059058   | 0.059058   |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26266    | 0.26266    | 0.26266    |   0.0 |  1.38
Other   |            | 0.05962    |            |       |  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:  432194 ave 432194 max 432194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 432194
Ave neighs/atom = 108.049
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 = 253.14669385377, Press = 2.89799959088558
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   -13179.801   -13179.801   -13308.937   -13308.937    249.82313    249.82313    66429.614    66429.614   -932.97346   -932.97346 
   24000   -13179.508   -13179.508   -13309.169   -13309.169    250.83642    250.83642    66382.472    66382.472   -509.84744   -509.84744 
Loop time of 20.6374 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.187 ns/day, 5.733 hours/ns, 48.456 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.095     | 20.095     | 20.095     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099272   | 0.099272   | 0.099272   |   0.0 |  0.48
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38358    | 0.38358    | 0.38358    |   0.0 |  1.86
Other   |            | 0.05974    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427362 ave 427362 max 427362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427362
Ave neighs/atom = 106.841
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 = 253.223573364767, Press = 0.456245817300148
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   -13179.508   -13179.508   -13309.169   -13309.169    250.83642    250.83642    66382.472    66382.472   -509.84744   -509.84744 
   25000   -13176.556   -13176.556   -13308.397   -13308.397     255.0547     255.0547     66315.61     66315.61    393.10096    393.10096 
Loop time of 23.1291 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.736 ns/day, 6.425 hours/ns, 43.236 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    | 22.789     | 22.789     | 22.789     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078749   | 0.078749   | 0.078749   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22153    | 0.22153    | 0.22153    |   0.0 |  0.96
Other   |            | 0.03972    |            |       |  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:  428772 ave 428772 max 428772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428772
Ave neighs/atom = 107.193
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 = 253.221128580038, Press = 1.13346018576152
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   -13176.556   -13176.556   -13308.397   -13308.397     255.0547     255.0547     66315.61     66315.61    393.10096    393.10096 
   26000   -13180.511   -13180.511   -13311.667   -13311.667    253.72877    253.72877    66352.814    66352.814    -64.17924    -64.17924 
Loop time of 23.1855 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.726 ns/day, 6.440 hours/ns, 43.130 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.521     | 22.521     | 22.521     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13906    | 0.13906    | 0.13906    |   0.0 |  0.60
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.44613    | 0.44613    | 0.44613    |   0.0 |  1.92
Other   |            | 0.07958    |            |       |  0.34

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:  429980 ave 429980 max 429980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429980
Ave neighs/atom = 107.495
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 = 253.215601847857, Press = 2.18552470894067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13180.511   -13180.511   -13311.667   -13311.667    253.72877    253.72877    66352.814    66352.814    -64.17924    -64.17924 
   27000   -13177.206   -13177.206   -13307.833   -13307.833    252.70652    252.70652    66410.022    66410.022   -593.54208   -593.54208 
Loop time of 23.1062 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.739 ns/day, 6.418 hours/ns, 43.278 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.636     | 22.636     | 22.636     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078989   | 0.078989   | 0.078989   |   0.0 |  0.34
Output  | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 |   0.0 |  0.00
Modify  | 0.33118    | 0.33118    | 0.33118    |   0.0 |  1.43
Other   |            | 0.05969    |            |       |  0.26

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:  429174 ave 429174 max 429174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429174
Ave neighs/atom = 107.293
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 = 253.230066288846, Press = 0.560376291305475
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 
   27000   -13177.206   -13177.206   -13307.833   -13307.833    252.70652    252.70652    66410.022    66410.022   -593.54208   -593.54208 
   28000   -13179.861   -13179.861    -13311.66    -13311.66    254.97412    254.97412    66244.465    66244.465    1245.0512    1245.0512 
Loop time of 22.6209 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.819 ns/day, 6.284 hours/ns, 44.207 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.042     | 22.042     | 22.042     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038779   | 0.038779   | 0.038779   |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.48069    | 0.48069    | 0.48069    |   0.0 |  2.12
Other   |            | 0.0593     |            |       |  0.26

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:  428056 ave 428056 max 428056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428056
Ave neighs/atom = 107.014
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 = 253.244372591958, Press = 0.279428572574667
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 
   28000   -13179.861   -13179.861    -13311.66    -13311.66    254.97412    254.97412    66244.465    66244.465    1245.0512    1245.0512 
   29000   -13178.474   -13178.474   -13311.408   -13311.408    257.16895    257.16895    66327.762    66327.762    128.73016    128.73016 
Loop time of 23.3595 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.699 ns/day, 6.489 hours/ns, 42.809 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.901     | 22.901     | 22.901     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11872    | 0.11872    | 0.11872    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26051    | 0.26051    | 0.26051    |   0.0 |  1.12
Other   |            | 0.07968    |            |       |  0.34

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:  431990 ave 431990 max 431990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431990
Ave neighs/atom = 107.998
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 = 253.17414226465, Press = 2.84591330274604
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 
   29000   -13178.474   -13178.474   -13311.408   -13311.408    257.16895    257.16895    66327.762    66327.762    128.73016    128.73016 
   30000   -13182.953   -13182.953   -13313.402   -13313.402    252.36348    252.36348     66416.01     66416.01   -1009.2027   -1009.2027 
Loop time of 20.1636 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.285 ns/day, 5.601 hours/ns, 49.594 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.609     | 19.609     | 19.609     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078171   | 0.078171   | 0.078171   |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45648    | 0.45648    | 0.45648    |   0.0 |  2.26
Other   |            | 0.01942    |            |       |  0.10

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:  429984 ave 429984 max 429984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429984
Ave neighs/atom = 107.496
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 = 253.149694176699, Press = 0.683315290151801
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 
   30000   -13182.953   -13182.953   -13313.402   -13313.402    252.36348    252.36348     66416.01     66416.01   -1009.2027   -1009.2027 
   31000    -13176.01    -13176.01   -13308.238   -13308.238    255.80245    255.80245    66307.061    66307.061    588.56564    588.56564 
Loop time of 21.836 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.957 ns/day, 6.066 hours/ns, 45.796 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.347     | 21.347     | 21.347     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058074   | 0.058074   | 0.058074   |   0.0 |  0.27
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.39189    | 0.39189    | 0.39189    |   0.0 |  1.79
Other   |            | 0.03923    |            |       |  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:  427670 ave 427670 max 427670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427670
Ave neighs/atom = 106.918
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 = 253.092297303193, Press = 0.473296253039903
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 
   31000    -13176.01    -13176.01   -13308.238   -13308.238    255.80245    255.80245    66307.061    66307.061    588.56564    588.56564 
   32000   -13176.441   -13176.441   -13307.834   -13307.834    254.18909    254.18909     66309.03     66309.03    564.51772    564.51772 
Loop time of 24.1292 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.581 ns/day, 6.703 hours/ns, 41.444 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.752     | 23.752     | 23.752     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079019   | 0.079019   | 0.079019   |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27939    | 0.27939    | 0.27939    |   0.0 |  1.16
Other   |            | 0.01919    |            |       |  0.08

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:  430640 ave 430640 max 430640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430640
Ave neighs/atom = 107.66
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.122100469816, Press = 1.57337501824658
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 
   32000   -13176.441   -13176.441   -13307.834   -13307.834    254.18909    254.18909     66309.03     66309.03    564.51772    564.51772 
   33000   -13176.041   -13176.041   -13308.359   -13308.359    255.97689    255.97689     66457.52     66457.52   -1183.8501   -1183.8501 
Loop time of 23.7902 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.632 ns/day, 6.608 hours/ns, 42.034 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.273     | 23.273     | 23.273     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058079   | 0.058079   | 0.058079   |   0.0 |  0.24
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39938    | 0.39938    | 0.39938    |   0.0 |  1.68
Other   |            | 0.05935    |            |       |  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:  430204 ave 430204 max 430204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430204
Ave neighs/atom = 107.551
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 = 253.128935830234, Press = 1.31723477617923
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 
   33000   -13176.041   -13176.041   -13308.359   -13308.359    255.97689    255.97689     66457.52     66457.52   -1183.8501   -1183.8501 
   34000   -13182.341   -13182.341   -13311.907   -13311.907    250.65441    250.65441    66332.505    66332.505   -3.1113145   -3.1113145 
Loop time of 23.0398 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.750 ns/day, 6.400 hours/ns, 43.403 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    | 22.493     | 22.493     | 22.493     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11764    | 0.11764    | 0.11764    |   0.0 |  0.51
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.4096     | 0.4096     | 0.4096     |   0.0 |  1.78
Other   |            | 0.01906    |            |       |  0.08

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:  426756 ave 426756 max 426756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426756
Ave neighs/atom = 106.689
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 = 253.096427009813, Press = -0.217543048632768
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 
   34000   -13182.341   -13182.341   -13311.907   -13311.907    250.65441    250.65441    66332.505    66332.505   -3.1113145   -3.1113145 
   35000   -13175.179   -13175.179   -13306.578   -13306.578    254.20042    254.20042    66312.842    66312.842    692.24165    692.24165 
Loop time of 23.4641 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.682 ns/day, 6.518 hours/ns, 42.618 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.816     | 22.816     | 22.816     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057771   | 0.057771   | 0.057771   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54964    | 0.54964    | 0.54964    |   0.0 |  2.34
Other   |            | 0.04045    |            |       |  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:  429588 ave 429588 max 429588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429588
Ave neighs/atom = 107.397
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 = 253.094678352495, Press = 1.38246846084762
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 
   35000   -13175.179   -13175.179   -13306.578   -13306.578    254.20042    254.20042    66312.842    66312.842    692.24165    692.24165 
   36000     -13177.7     -13177.7   -13308.341   -13308.341    252.73345    252.73345    66374.734    66374.734   -156.58806   -156.58806 
Loop time of 23.1528 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.732 ns/day, 6.431 hours/ns, 43.191 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    | 22.575     | 22.575     | 22.575     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11808    | 0.11808    | 0.11808    |   0.0 |  0.51
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40025    | 0.40025    | 0.40025    |   0.0 |  1.73
Other   |            | 0.05938    |            |       |  0.26

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:  430492 ave 430492 max 430492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430492
Ave neighs/atom = 107.623
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 = 253.077159743617, Press = 1.54593187221589
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 
   36000     -13177.7     -13177.7   -13308.341   -13308.341    252.73345    252.73345    66374.734    66374.734   -156.58806   -156.58806 
   37000   -13180.339   -13180.339   -13310.984   -13310.984    252.73997    252.73997    66379.813    66379.813   -405.42351   -405.42351 
Loop time of 22.3126 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.872 ns/day, 6.198 hours/ns, 44.818 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.954     | 21.954     | 21.954     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078968   | 0.078968   | 0.078968   |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.25997    | 0.25997    | 0.25997    |   0.0 |  1.17
Other   |            | 0.01982    |            |       |  0.09

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:  428878 ave 428878 max 428878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428878
Ave neighs/atom = 107.219
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 = 253.051601685085, Press = 0.612642849727669
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 
   37000   -13180.339   -13180.339   -13310.984   -13310.984    252.73997    252.73997    66379.813    66379.813   -405.42351   -405.42351 
   38000   -13176.888   -13176.888   -13307.597   -13307.597    252.86493    252.86493    66316.693    66316.693    457.69508    457.69508 
Loop time of 22.5422 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.833 ns/day, 6.262 hours/ns, 44.361 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    | 22.137     | 22.137     | 22.137     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077485   | 0.077485   | 0.077485   |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28911    | 0.28911    | 0.28911    |   0.0 |  1.28
Other   |            | 0.03887    |            |       |  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:  428612 ave 428612 max 428612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428612
Ave neighs/atom = 107.153
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 = 253.048705236481, Press = 0.743197737042852
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 
   38000   -13176.888   -13176.888   -13307.597   -13307.597    252.86493    252.86493    66316.693    66316.693    457.69508    457.69508 
   39000   -13180.263   -13180.263   -13310.796   -13310.796    252.52464    252.52464    66376.427    66376.427   -511.05486   -511.05486 
Loop time of 21.8182 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.960 ns/day, 6.061 hours/ns, 45.833 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.257     | 21.257     | 21.257     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077562   | 0.077562   | 0.077562   |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45024    | 0.45024    | 0.45024    |   0.0 |  2.06
Other   |            | 0.03374    |            |       |  0.15

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:  430460 ave 430460 max 430460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430460
Ave neighs/atom = 107.615
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 = 253.067482869069, Press = 2.10297459570102
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 
   39000   -13180.263   -13180.263   -13310.796   -13310.796    252.52464    252.52464    66376.427    66376.427   -511.05486   -511.05486 
   40000   -13178.723   -13178.723   -13309.955   -13309.955    253.87674    253.87674    66476.086    66476.086   -1420.4603   -1420.4603 
Loop time of 26.3685 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.277 ns/day, 7.325 hours/ns, 37.924 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.622     | 25.622     | 25.622     |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1883     | 0.1883     | 0.1883     |   0.0 |  0.71
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.49876    | 0.49876    | 0.49876    |   0.0 |  1.89
Other   |            | 0.05935    |            |       |  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:  428610 ave 428610 max 428610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428610
Ave neighs/atom = 107.153
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
66350.0693069239

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0