# 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 3.9946166351437573*${_u_distance}
variable latticeconst_converted equal 3.9946166351437573*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.99461663514376
Lattice spacing in x,y,z = 3.99462 3.99462 3.99462
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.9462 39.9462 39.9462)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00145483 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 EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
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 63741.9460982933    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.9460982933/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.9460982933/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.9460982933/(1*1*${_u_distance})
variable      V0_metal equal 63741.9460982933/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 63741.9460982933*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 63741.9460982933 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      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   -12987.914   -12987.914   -13139.446   -13139.446       293.15       293.15    63741.946    63741.946    2539.2142    2539.2142 
    1000    -12820.82    -12820.82   -12971.652   -12971.652    291.79557    291.79557    65482.099    65482.099    -366.6658    -366.6658 
Loop time of 72.4683 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.192 ns/day, 20.130 hours/ns, 13.799 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.754     | 71.754     | 71.754     |   0.0 | 99.01
Neigh   | 0.054471   | 0.054471   | 0.054471   |   0.0 |  0.08
Comm    | 0.099696   | 0.099696   | 0.099696   |   0.0 |  0.14
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.51964    | 0.51964    | 0.51964    |   0.0 |  0.72
Other   |            | 0.04006    |            |       |  0.06

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:  475526 ave 475526 max 475526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475526
Ave neighs/atom = 118.882
Neighbor list builds = 1
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    -12820.82    -12820.82   -12971.652   -12971.652    291.79557    291.79557    65482.099    65482.099    -366.6658    -366.6658 
    2000   -12835.432   -12835.432   -12983.119   -12983.119    285.71012    285.71012    65359.109    65359.109   -168.53705   -168.53705 
Loop time of 75.25 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.148 ns/day, 20.903 hours/ns, 13.289 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.691     | 74.691     | 74.691     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039556   | 0.039556   | 0.039556   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48933    | 0.48933    | 0.48933    |   0.0 |  0.65
Other   |            | 0.02994    |            |       |  0.04

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:  473174 ave 473174 max 473174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473174
Ave neighs/atom = 118.293
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 = 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   -12835.432   -12835.432   -12983.119   -12983.119    285.71012    285.71012    65359.109    65359.109   -168.53705   -168.53705 
    3000   -12827.251   -12827.251   -12981.736   -12981.736    298.86189    298.86189    65370.258    65370.258    66.291549    66.291549 
Loop time of 70.292 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.229 ns/day, 19.526 hours/ns, 14.226 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.732     | 69.732     | 69.732     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079879   | 0.079879   | 0.079879   |   0.0 |  0.11
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.44003    | 0.44003    | 0.44003    |   0.0 |  0.63
Other   |            | 0.04021    |            |       |  0.06

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:  476254 ave 476254 max 476254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476254
Ave neighs/atom = 119.064
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   -12827.251   -12827.251   -12981.736   -12981.736    298.86189    298.86189    65370.258    65370.258    66.291549    66.291549 
    4000   -12831.025   -12831.025   -12982.376   -12982.376    292.79819    292.79819    65403.971    65403.971   -286.48985   -286.48985 
Loop time of 68.5286 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.261 ns/day, 19.036 hours/ns, 14.592 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.062     | 68.062     | 68.062     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13747    | 0.13747    | 0.13747    |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28881    | 0.28881    | 0.28881    |   0.0 |  0.42
Other   |            | 0.04007    |            |       |  0.06

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:  476584 ave 476584 max 476584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476584
Ave neighs/atom = 119.146
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   -12831.025   -12831.025   -12982.376   -12982.376    292.79819    292.79819    65403.971    65403.971   -286.48985   -286.48985 
    5000   -12831.125   -12831.125   -12983.244   -12983.244    294.28347    294.28347    65310.317    65310.317    338.73231    338.73231 
Loop time of 61.9219 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.395 ns/day, 17.201 hours/ns, 16.149 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.423     | 61.423     | 61.423     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079293   | 0.079293   | 0.079293   |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38       | 0.38       | 0.38       |   0.0 |  0.61
Other   |            | 0.03987    |            |       |  0.06

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:  475560 ave 475560 max 475560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475560
Ave neighs/atom = 118.89
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 = 293.793863268354, Press = -45.7826565112907
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   -12831.125   -12831.125   -12983.244   -12983.244    294.28347    294.28347    65310.317    65310.317    338.73231    338.73231 
    6000   -12828.645   -12828.645   -12978.599   -12978.599    290.09732    290.09732     65380.96     65380.96    35.074965    35.074965 
Loop time of 59.214 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.459 ns/day, 16.448 hours/ns, 16.888 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.622     | 58.622     | 58.622     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17675    | 0.17675    | 0.17675    |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38198    | 0.38198    | 0.38198    |   0.0 |  0.65
Other   |            | 0.03344    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  478434 ave 478434 max 478434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478434
Ave neighs/atom = 119.609
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.663388818151, Press = 45.5925390578244
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   -12828.645   -12828.645   -12978.599   -12978.599    290.09732    290.09732     65380.96     65380.96    35.074965    35.074965 
    7000   -12832.319   -12832.319   -12984.112   -12984.112    293.65265    293.65265    65478.198    65478.198   -697.56004   -697.56004 
Loop time of 66.8998 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.291 ns/day, 18.583 hours/ns, 14.948 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.383     | 66.383     | 66.383     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18018    | 0.18018    | 0.18018    |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31651    | 0.31651    | 0.31651    |   0.0 |  0.47
Other   |            | 0.01982    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  476148 ave 476148 max 476148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476148
Ave neighs/atom = 119.037
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 = 293.06221359929, Press = -16.3748564851658
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   -12832.319   -12832.319   -12984.112   -12984.112    293.65265    293.65265    65478.198    65478.198   -697.56004   -697.56004 
    8000   -12830.441   -12830.441   -12981.784   -12981.784    292.78319    292.78319    65215.019    65215.019    768.39413    768.39413 
Loop time of 68.3385 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.264 ns/day, 18.983 hours/ns, 14.633 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.862     | 67.862     | 67.862     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079342   | 0.079342   | 0.079342   |   0.0 |  0.12
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3209     | 0.3209     | 0.3209     |   0.0 |  0.47
Other   |            | 0.07602    |            |       |  0.11

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:  474960 ave 474960 max 474960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474960
Ave neighs/atom = 118.74
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.886900392702, Press = 2.49989241747151
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   -12830.441   -12830.441   -12981.784   -12981.784    292.78319    292.78319    65215.019    65215.019    768.39413    768.39413 
    9000   -12828.154   -12828.154   -12982.069   -12982.069    297.75843    297.75843    65431.707    65431.707    -375.1575    -375.1575 
Loop time of 66.9642 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.290 ns/day, 18.601 hours/ns, 14.933 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.548     | 66.548     | 66.548     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078179   | 0.078179   | 0.078179   |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3183     | 0.3183     | 0.3183     |   0.0 |  0.48
Other   |            | 0.01925    |            |       |  0.03

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:  478880 ave 478880 max 478880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478880
Ave neighs/atom = 119.72
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 = 293.039562720902, Press = 4.60081979296954
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   -12828.154   -12828.154   -12982.069   -12982.069    297.75843    297.75843    65431.707    65431.707    -375.1575    -375.1575 
   10000   -12827.261   -12827.261   -12982.926   -12982.926    301.14473    301.14473     65359.48     65359.48    81.327854    81.327854 
Loop time of 69.2395 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.248 ns/day, 19.233 hours/ns, 14.443 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    | 68.597     | 68.597     | 68.597     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077776   | 0.077776   | 0.077776   |   0.0 |  0.11
Output  | 0.017299   | 0.017299   | 0.017299   |   0.0 |  0.02
Modify  | 0.50796    | 0.50796    | 0.50796    |   0.0 |  0.73
Other   |            | 0.03956    |            |       |  0.06

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:  475504 ave 475504 max 475504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475504
Ave neighs/atom = 118.876
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 = 293.108473663404, Press = -1.06347771451793
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   -12827.261   -12827.261   -12982.926   -12982.926    301.14473    301.14473     65359.48     65359.48    81.327854    81.327854 
   11000   -12832.905   -12832.905   -12985.452   -12985.452    295.11325    295.11325    65276.087    65276.087    358.10689    358.10689 
Loop time of 69.0965 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.250 ns/day, 19.193 hours/ns, 14.473 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.58      | 68.58      | 68.58      |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058074   | 0.058074   | 0.058074   |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39871    | 0.39871    | 0.39871    |   0.0 |  0.58
Other   |            | 0.05937    |            |       |  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:  477578 ave 477578 max 477578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477578
Ave neighs/atom = 119.394
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 = 293.401640879066, Press = 5.43426427463353
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   -12832.905   -12832.905   -12985.452   -12985.452    295.11325    295.11325    65276.087    65276.087    358.10689    358.10689 
   12000    -12828.98    -12828.98   -12981.733   -12981.733    295.50984    295.50984    65488.195    65488.195   -761.02477   -761.02477 
Loop time of 75.8161 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.140 ns/day, 21.060 hours/ns, 13.190 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.199     | 75.199     | 75.199     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11873    | 0.11873    | 0.11873    |   0.0 |  0.16
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.45889    | 0.45889    | 0.45889    |   0.0 |  0.61
Other   |            | 0.03933    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  478698 ave 478698 max 478698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478698
Ave neighs/atom = 119.674
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 = 293.309882723688, Press = 1.56180572906455
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    -12828.98    -12828.98   -12981.733   -12981.733    295.50984    295.50984    65488.195    65488.195   -761.02477   -761.02477 
   13000   -12833.082   -12833.082   -12982.931   -12982.931    289.89278    289.89278    65268.105    65268.105    504.27385    504.27385 
Loop time of 74.6882 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.157 ns/day, 20.747 hours/ns, 13.389 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.011     | 74.011     | 74.011     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14772    | 0.14772    | 0.14772    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4903     | 0.4903     | 0.4903     |   0.0 |  0.66
Other   |            | 0.03941    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  474454 ave 474454 max 474454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474454
Ave neighs/atom = 118.614
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 = 293.060574825174, Press = -1.33724930271206
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   -12833.082   -12833.082   -12982.931   -12982.931    289.89278    289.89278    65268.105    65268.105    504.27385    504.27385 
   14000   -12831.767   -12831.767   -12982.823   -12982.823    292.22791    292.22791    65359.626    65359.626   -17.484453   -17.484453 
Loop time of 72.1535 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.043 hours/ns, 13.859 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.388     | 71.388     | 71.388     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11773    | 0.11773    | 0.11773    |   0.0 |  0.16
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.52839    | 0.52839    | 0.52839    |   0.0 |  0.73
Other   |            | 0.1194     |            |       |  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:  478902 ave 478902 max 478902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478902
Ave neighs/atom = 119.725
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 = 293.043275224526, Press = 6.44671864699472
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   -12831.767   -12831.767   -12982.823   -12982.823    292.22791    292.22791    65359.626    65359.626   -17.484453   -17.484453 
   15000   -12832.064   -12832.064    -12985.42    -12985.42    296.67854    296.67854    65452.411    65452.411   -603.75813   -603.75813 
Loop time of 75.4425 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.145 ns/day, 20.956 hours/ns, 13.255 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.893     | 74.893     | 74.893     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05803    | 0.05803    | 0.05803    |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47264    | 0.47264    | 0.47264    |   0.0 |  0.63
Other   |            | 0.01934    |            |       |  0.03

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:  476672 ave 476672 max 476672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476672
Ave neighs/atom = 119.168
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 = 293.168887825852, Press = -2.40147178040981
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   -12832.064   -12832.064    -12985.42    -12985.42    296.67854    296.67854    65452.411    65452.411   -603.75813   -603.75813 
   16000   -12830.634   -12830.634   -12982.312   -12982.312    293.43174    293.43174    65301.065    65301.065    310.90358    310.90358 
Loop time of 86.0375 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.004 ns/day, 23.899 hours/ns, 11.623 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.461     | 85.461     | 85.461     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097767   | 0.097767   | 0.097767   |   0.0 |  0.11
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43872    | 0.43872    | 0.43872    |   0.0 |  0.51
Other   |            | 0.03951    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  475530 ave 475530 max 475530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475530
Ave neighs/atom = 118.882
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 = 293.290681770398, Press = 0.3136171405037
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   -12830.634   -12830.634   -12982.312   -12982.312    293.43174    293.43174    65301.065    65301.065    310.90358    310.90358 
   17000   -12826.588   -12826.588   -12979.282   -12979.282    295.39597    295.39597    65444.336    65444.336   -383.12466   -383.12466 
Loop time of 86.1321 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.003 ns/day, 23.926 hours/ns, 11.610 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.274     | 85.274     | 85.274     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19831    | 0.19831    | 0.19831    |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.60063    | 0.60063    | 0.60063    |   0.0 |  0.70
Other   |            | 0.05956    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  477526 ave 477526 max 477526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477526
Ave neighs/atom = 119.382
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 = 293.24539249779, Press = 1.90189236769141
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   -12826.588   -12826.588   -12979.282   -12979.282    295.39597    295.39597    65444.336    65444.336   -383.12466   -383.12466 
   18000    -12832.19    -12832.19   -12982.918   -12982.918    291.59369    291.59369    65338.867    65338.867    102.60848    102.60848 
Loop time of 85.7029 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.008 ns/day, 23.806 hours/ns, 11.668 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.007     | 85.007     | 85.007     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13859    | 0.13859    | 0.13859    |   0.0 |  0.16
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4983     | 0.4983     | 0.4983     |   0.0 |  0.58
Other   |            | 0.05933    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  474506 ave 474506 max 474506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474506
Ave neighs/atom = 118.626
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 = 293.193077922253, Press = -0.491028022904473
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    -12832.19    -12832.19   -12982.918   -12982.918    291.59369    291.59369    65338.867    65338.867    102.60848    102.60848 
   19000   -12835.575   -12835.575   -12982.658   -12982.658    284.54111    284.54111     65247.55     65247.55    587.94038    587.94038 
Loop time of 83.756 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.032 ns/day, 23.266 hours/ns, 11.939 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.088     | 83.088     | 83.088     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11868    | 0.11868    | 0.11868    |   0.0 |  0.14
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.5097     | 0.5097     | 0.5097     |   0.0 |  0.61
Other   |            | 0.03958    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  477342 ave 477342 max 477342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477342
Ave neighs/atom = 119.335
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 = 293.158853356806, Press = 1.82584023061084
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   -12835.575   -12835.575   -12982.658   -12982.658    284.54111    284.54111     65247.55     65247.55    587.94038    587.94038 
   20000   -12830.147   -12830.147   -12983.526   -12983.526    296.72182    296.72182    65551.396    65551.396   -1119.7394   -1119.7394 
Loop time of 82.1205 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.052 ns/day, 22.811 hours/ns, 12.177 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.446     | 81.446     | 81.446     |   0.0 | 99.18
Neigh   | 0.056594   | 0.056594   | 0.056594   |   0.0 |  0.07
Comm    | 0.09927    | 0.09927    | 0.09927    |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47911    | 0.47911    | 0.47911    |   0.0 |  0.58
Other   |            | 0.03955    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  476008 ave 476008 max 476008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476008
Ave neighs/atom = 119.002
Neighbor list builds = 1
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 = 293.092712352332, Press = 0.902291479480104
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   -12830.147   -12830.147   -12983.526   -12983.526    296.72182    296.72182    65551.396    65551.396   -1119.7394   -1119.7394 
   21000   -12830.017   -12830.017   -12979.792   -12979.792    289.75021    289.75021    65266.453    65266.453    591.83416    591.83416 
Loop time of 79.9147 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.081 ns/day, 22.199 hours/ns, 12.513 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.257     | 79.257     | 79.257     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11849    | 0.11849    | 0.11849    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41916    | 0.41916    | 0.41916    |   0.0 |  0.52
Other   |            | 0.1197     |            |       |  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:  473674 ave 473674 max 473674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473674
Ave neighs/atom = 118.418
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 = 293.206236944666, Press = -1.895510249988
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   -12830.017   -12830.017   -12979.792   -12979.792    289.75021    289.75021    65266.453    65266.453    591.83416    591.83416 
   22000   -12825.403   -12825.403   -12979.168   -12979.168    297.46981    297.46981    65344.896    65344.896    240.77004    240.77004 
Loop time of 76.2678 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.133 ns/day, 21.186 hours/ns, 13.112 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.698     | 75.698     | 75.698     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09807    | 0.09807    | 0.09807    |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43201    | 0.43201    | 0.43201    |   0.0 |  0.57
Other   |            | 0.03954    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  477746 ave 477746 max 477746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477746
Ave neighs/atom = 119.436
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 = 293.202672053827, Press = 2.13262984754166
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   -12825.403   -12825.403   -12979.168   -12979.168    297.46981    297.46981    65344.896    65344.896    240.77004    240.77004 
   23000   -12832.902   -12832.902   -12980.634   -12980.634    285.79824    285.79824    65375.941    65375.941   -79.588649   -79.588649 
Loop time of 75.5768 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.143 ns/day, 20.994 hours/ns, 13.232 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    | 74.994     | 74.994     | 74.994     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17384    | 0.17384    | 0.17384    |   0.0 |  0.23
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38912    | 0.38912    | 0.38912    |   0.0 |  0.51
Other   |            | 0.0197     |            |       |  0.03

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:  476700 ave 476700 max 476700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476700
Ave neighs/atom = 119.175
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 = 293.27181703725, Press = 0.969378863644235
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   -12832.902   -12832.902   -12980.634   -12980.634    285.79824    285.79824    65375.941    65375.941   -79.588649   -79.588649 
   24000   -12826.631   -12826.631   -12980.507   -12980.507    297.68278    297.68278    65406.508    65406.508   -168.04713   -168.04713 
Loop time of 71.8844 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.202 ns/day, 19.968 hours/ns, 13.911 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    | 71.149     | 71.149     | 71.149     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097954   | 0.097954   | 0.097954   |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.55802    | 0.55802    | 0.55802    |   0.0 |  0.78
Other   |            | 0.07951    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  476438 ave 476438 max 476438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476438
Ave neighs/atom = 119.109
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
65362.6541033641

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0