# 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 4.031036108732224*${_u_distance}
variable latticeconst_converted equal 4.031036108732224*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03103610873222
Lattice spacing in x,y,z = 4.03104 4.03104 4.03104
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3104 40.3104 40.3104)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000336885 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 65501.3219949122    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65501.3219949122/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65501.3219949122/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65501.3219949122/(1*1*${_u_distance})
variable      V0_metal equal 65501.3219949122/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65501.3219949122*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65501.3219949122 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7.68732
  ghost atom cutoff = 7.68732
  binsize = 3.84366, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.68732
      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    -13275.25    -13275.25    -13437.12    -13437.12       313.15       313.15    65501.322    65501.322    2639.5921    2639.5921 
    1000   -13111.808   -13111.808   -13282.496   -13282.496    330.20738    330.20738     66449.03     66449.03   -81.316762   -81.316762 
Loop time of 24.3594 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.547 ns/day, 6.767 hours/ns, 41.052 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.74      | 23.74      | 23.74      |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1189     | 0.1189     | 0.1189     |   0.0 |  0.49
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.461      | 0.461      | 0.461      |   0.0 |  1.89
Other   |            | 0.03965    |            |       |  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:  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   -13111.808   -13111.808   -13282.496   -13282.496    330.20738    330.20738     66449.03     66449.03   -81.316762   -81.316762 
    2000   -13119.002   -13119.002   -13280.815   -13280.815    313.03634    313.03634    66477.714    66477.714    -580.7457    -580.7457 
Loop time of 26.1877 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.299 ns/day, 7.274 hours/ns, 38.186 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.559     | 25.559     | 25.559     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078933   | 0.078933   | 0.078933   |   0.0 |  0.30
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.49011    | 0.49011    | 0.49011    |   0.0 |  1.87
Other   |            | 0.05958    |            |       |  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:  494142 ave 494142 max 494142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494142
Ave neighs/atom = 123.535
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   -13119.002   -13119.002   -13280.815   -13280.815    313.03634    313.03634    66477.714    66477.714    -580.7457    -580.7457 
    3000   -13119.147   -13119.147   -13284.526   -13284.526    319.93817    319.93817    66450.076    66450.076   -456.09864   -456.09864 
Loop time of 26.0772 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.313 ns/day, 7.244 hours/ns, 38.348 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.437     | 25.437     | 25.437     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13868    | 0.13868    | 0.13868    |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44107    | 0.44107    | 0.44107    |   0.0 |  1.69
Other   |            | 0.06003    |            |       |  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:  493456 ave 493456 max 493456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 493456
Ave neighs/atom = 123.364
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   -13119.147   -13119.147   -13284.526   -13284.526    319.93817    319.93817    66450.076    66450.076   -456.09864   -456.09864 
    4000   -13114.809   -13114.809   -13277.963   -13277.963    315.63192    315.63192    66417.696    66417.696    391.75085    391.75085 
Loop time of 22.0939 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.911 ns/day, 6.137 hours/ns, 45.261 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    | 21.458     | 21.458     | 21.458     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10842    | 0.10842    | 0.10842    |   0.0 |  0.49
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.48745    | 0.48745    | 0.48745    |   0.0 |  2.21
Other   |            | 0.03964    |            |       |  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:  494422 ave 494422 max 494422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494422
Ave neighs/atom = 123.606
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   -13114.809   -13114.809   -13277.963   -13277.963    315.63192    315.63192    66417.696    66417.696    391.75085    391.75085 
    5000   -13121.167   -13121.167     -13281.5     -13281.5    310.17635    310.17635    66401.151    66401.151    251.73206    251.73206 
Loop time of 23.0817 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.743 ns/day, 6.412 hours/ns, 43.324 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    | 22.521     | 22.521     | 22.521     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11849    | 0.11849    | 0.11849    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42239    | 0.42239    | 0.42239    |   0.0 |  1.83
Other   |            | 0.01975    |            |       |  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:  493712 ave 493712 max 493712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 493712
Ave neighs/atom = 123.428
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 = 311.171209676323, Press = -263.980886118671
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   -13121.167   -13121.167     -13281.5     -13281.5    310.17635    310.17635    66401.151    66401.151    251.73206    251.73206 
    6000   -13115.315   -13115.315   -13281.037   -13281.037    320.60038    320.60038    66505.268    66505.268   -907.53393   -907.53393 
Loop time of 23.6886 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.647 ns/day, 6.580 hours/ns, 42.214 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    | 23.157     | 23.157     | 23.157     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089239   | 0.089239   | 0.089239   |   0.0 |  0.38
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.42248    | 0.42248    | 0.42248    |   0.0 |  1.78
Other   |            | 0.01962    |            |       |  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:  494090 ave 494090 max 494090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494090
Ave neighs/atom = 123.522
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 = 312.744574172506, Press = -39.2127978138875
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   -13115.315   -13115.315   -13281.037   -13281.037    320.60038    320.60038    66505.268    66505.268   -907.53393   -907.53393 
    7000   -13121.172   -13121.172   -13281.642   -13281.642    310.44168    310.44168     66520.99     66520.99   -1242.4842   -1242.4842 
Loop time of 22.1613 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.899 ns/day, 6.156 hours/ns, 45.124 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    | 21.608     | 21.608     | 21.608     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098243   | 0.098243   | 0.098243   |   0.0 |  0.44
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.41527    | 0.41527    | 0.41527    |   0.0 |  1.87
Other   |            | 0.03945    |            |       |  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:  492548 ave 492548 max 492548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 492548
Ave neighs/atom = 123.137
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.928223658806, Press = 5.51876327103233
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   -13121.172   -13121.172   -13281.642   -13281.642    310.44168    310.44168     66520.99     66520.99   -1242.4842   -1242.4842 
    8000   -13113.548   -13113.548   -13276.697   -13276.697    315.62383    315.62383    66435.161    66435.161    96.551345    96.551345 
Loop time of 23.4565 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.683 ns/day, 6.516 hours/ns, 42.632 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    | 22.785     | 22.785     | 22.785     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13909    | 0.13909    | 0.13909    |   0.0 |  0.59
Output  | 0.020071   | 0.020071   | 0.020071   |   0.0 |  0.09
Modify  | 0.40247    | 0.40247    | 0.40247    |   0.0 |  1.72
Other   |            | 0.1099     |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  492224 ave 492224 max 492224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 492224
Ave neighs/atom = 123.056
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 = 313.199866701695, Press = 8.54406382414779
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   -13113.548   -13113.548   -13276.697   -13276.697    315.62383    315.62383    66435.161    66435.161    96.551345    96.551345 
    9000   -13119.057   -13119.057   -13277.093   -13277.093    305.73241    305.73241    66387.621    66387.621    532.69876    532.69876 
Loop time of 22.8569 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.780 ns/day, 6.349 hours/ns, 43.750 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.333     | 22.333     | 22.333     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098308   | 0.098308   | 0.098308   |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34538    | 0.34538    | 0.34538    |   0.0 |  1.51
Other   |            | 0.07985    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  492578 ave 492578 max 492578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 492578
Ave neighs/atom = 123.144
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.060376538661, Press = -5.03540323791575
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   -13119.057   -13119.057   -13277.093   -13277.093    305.73241    305.73241    66387.621    66387.621    532.69876    532.69876 
   10000   -13120.167   -13120.167   -13281.047   -13281.047    311.23294    311.23294    66461.125    66461.125   -456.32031   -456.32031 
Loop time of 21.151 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.085 ns/day, 5.875 hours/ns, 47.279 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.615     | 20.615     | 20.615     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098466   | 0.098466   | 0.098466   |   0.0 |  0.47
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.41722    | 0.41722    | 0.41722    |   0.0 |  1.97
Other   |            | 0.01987    |            |       |  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:  493828 ave 493828 max 493828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 493828
Ave neighs/atom = 123.457
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 = 312.91720225716, Press = -4.7609389796029
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   -13120.167   -13120.167   -13281.047   -13281.047    311.23294    311.23294    66461.125    66461.125   -456.32031   -456.32031 
   11000   -13114.584   -13114.584   -13279.099   -13279.099    318.26478    318.26478    66476.532    66476.532   -556.01417   -556.01417 
Loop time of 21.3966 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.038 ns/day, 5.943 hours/ns, 46.736 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.861     | 20.861     | 20.861     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098464   | 0.098464   | 0.098464   |   0.0 |  0.46
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35714    | 0.35714    | 0.35714    |   0.0 |  1.67
Other   |            | 0.07963    |            |       |  0.37

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:  493030 ave 493030 max 493030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 493030
Ave neighs/atom = 123.257
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 = 312.754511790728, Press = -1.44490843740411
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   -13114.584   -13114.584   -13279.099   -13279.099    318.26478    318.26478    66476.532    66476.532   -556.01417   -556.01417 
   12000   -13118.187   -13118.187   -13279.343   -13279.343    311.76817    311.76817    66421.156    66421.156    78.277093    78.277093 
Loop time of 21.1268 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.090 ns/day, 5.869 hours/ns, 47.333 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.513     | 20.513     | 20.513     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058247   | 0.058247   | 0.058247   |   0.0 |  0.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4857     | 0.4857     | 0.4857     |   0.0 |  2.30
Other   |            | 0.06951    |            |       |  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:  492952 ave 492952 max 492952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 492952
Ave neighs/atom = 123.238
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 = 312.831359996069, Press = 1.56404388592719
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   -13118.187   -13118.187   -13279.343   -13279.343    311.76817    311.76817    66421.156    66421.156    78.277093    78.277093 
   13000   -13112.881   -13112.881   -13279.776   -13279.776    322.86874    322.86874     66331.64     66331.64    1284.7706    1284.7706 
Loop time of 20.3773 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.240 ns/day, 5.660 hours/ns, 49.074 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.906     | 19.906     | 19.906     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087974   | 0.087974   | 0.087974   |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34442    | 0.34442    | 0.34442    |   0.0 |  1.69
Other   |            | 0.03935    |            |       |  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:  493536 ave 493536 max 493536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 493536
Ave neighs/atom = 123.384
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 = 313.049659996886, Press = -0.265984964160038
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   -13112.881   -13112.881   -13279.776   -13279.776    322.86874    322.86874     66331.64     66331.64    1284.7706    1284.7706 
   14000   -13120.244   -13120.244   -13281.262   -13281.262    311.49965    311.49965    66369.091    66369.091    752.38564    752.38564 
Loop time of 20.5145 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.212 ns/day, 5.698 hours/ns, 48.746 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.993     | 19.993     | 19.993     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078553   | 0.078553   | 0.078553   |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42334    | 0.42334    | 0.42334    |   0.0 |  2.06
Other   |            | 0.01946    |            |       |  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:  495564 ave 495564 max 495564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 495564
Ave neighs/atom = 123.891
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 = 313.196131365981, Press = -6.71380385169481
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   -13120.244   -13120.244   -13281.262   -13281.262    311.49965    311.49965    66369.091    66369.091    752.38564    752.38564 
   15000   -13115.998   -13115.998   -13276.405   -13276.405    310.31832    310.31832    66480.003    66480.003   -467.81551   -467.81551 
Loop time of 19.9461 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.332 ns/day, 5.541 hours/ns, 50.135 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.491     | 19.491     | 19.491     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058345   | 0.058345   | 0.058345   |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33736    | 0.33736    | 0.33736    |   0.0 |  1.69
Other   |            | 0.05949    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  494646 ave 494646 max 494646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494646
Ave neighs/atom = 123.662
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 = 313.381058972649, Press = -2.68133548665902
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   -13115.998   -13115.998   -13276.405   -13276.405    310.31832    310.31832    66480.003    66480.003   -467.81551   -467.81551 
   16000   -13116.584   -13116.584   -13279.826   -13279.826    315.80368    315.80368    66455.666    66455.666   -322.70723   -322.70723 
Loop time of 21.3027 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.056 ns/day, 5.917 hours/ns, 46.942 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.839     | 20.839     | 20.839     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11828    | 0.11828    | 0.11828    |   0.0 |  0.56
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30585    | 0.30585    | 0.30585    |   0.0 |  1.44
Other   |            | 0.03981    |            |       |  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:  492086 ave 492086 max 492086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 492086
Ave neighs/atom = 123.022
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 = 313.442540894387, Press = 0.105083530533054
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   -13116.584   -13116.584   -13279.826   -13279.826    315.80368    315.80368    66455.666    66455.666   -322.70723   -322.70723 
   17000   -13120.821   -13120.821   -13281.123   -13281.123    310.11414    310.11414    66366.676    66366.676    645.10108    645.10108 
Loop time of 19.9051 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.341 ns/day, 5.529 hours/ns, 50.238 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.511     | 19.511     | 19.511     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068269   | 0.068269   | 0.068269   |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30679    | 0.30679    | 0.30679    |   0.0 |  1.54
Other   |            | 0.01937    |            |       |  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:  493284 ave 493284 max 493284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 493284
Ave neighs/atom = 123.321
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 = 313.549529427671, Press = 0.173329281698033
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   -13120.821   -13120.821   -13281.123   -13281.123    310.11414    310.11414    66366.676    66366.676    645.10108    645.10108 
   18000   -13117.069   -13117.069   -13279.907   -13279.907    315.01971    315.01971    66330.092    66330.092    1220.4983    1220.4983 
Loop time of 16.6351 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.194 ns/day, 4.621 hours/ns, 60.114 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.132     | 16.132     | 16.132     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0583     | 0.0583     | 0.0583     |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3452     | 0.3452     | 0.3452     |   0.0 |  2.08
Other   |            | 0.09951    |            |       |  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:  494134 ave 494134 max 494134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494134
Ave neighs/atom = 123.534
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 = 313.510201766928, Press = -3.18054506850939
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   -13117.069   -13117.069   -13279.907   -13279.907    315.01971    315.01971    66330.092    66330.092    1220.4983    1220.4983 
   19000   -13122.836   -13122.836   -13281.235   -13281.235    306.43314    306.43314    66489.489    66489.489   -921.17091   -921.17091 
Loop time of 19.0993 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.524 ns/day, 5.305 hours/ns, 52.358 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    | 18.708     | 18.708     | 18.708     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10811    | 0.10811    | 0.10811    |   0.0 |  0.57
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.26381    | 0.26381    | 0.26381    |   0.0 |  1.38
Other   |            | 0.01928    |            |       |  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:  494816 ave 494816 max 494816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494816
Ave neighs/atom = 123.704
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 = 313.320613933235, Press = -4.16950369325496
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   -13122.836   -13122.836   -13281.235   -13281.235    306.43314    306.43314    66489.489    66489.489   -921.17091   -921.17091 
   20000   -13117.036   -13117.036    -13279.97    -13279.97    315.20591    315.20591    66487.275    66487.275   -648.59326   -648.59326 
Loop time of 19.3079 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.475 ns/day, 5.363 hours/ns, 51.792 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    | 18.608     | 18.608     | 18.608     |   0.0 | 96.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.158      | 0.158      | 0.158      |   0.0 |  0.82
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48279    | 0.48279    | 0.48279    |   0.0 |  2.50
Other   |            | 0.05944    |            |       |  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:  492504 ave 492504 max 492504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 492504
Ave neighs/atom = 123.126
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
66430.5494643184

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0