# 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 4.061213478446007*${_u_distance}
variable latticeconst_converted equal 4.061213478446007*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.06121347844601
Lattice spacing in x,y,z = 4.06121 4.06121 4.06121
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.6121 40.6121 40.6121)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0205221 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 Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 66983.4414171395    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66983.4414171395/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66983.4414171395/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66983.4414171395/(1*1*${_u_distance})
variable      V0_metal equal 66983.4414171395/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66983.4414171395*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66983.4414171395 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 = 9.80032
  ghost atom cutoff = 9.80032
  binsize = 4.90016, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.80032
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10650.131   -10650.131   -10801.664   -10801.664       293.15       293.15    66983.441    66983.441    2416.3154    2416.3154 
    1000   -10484.778   -10484.778    -10640.72    -10640.72    301.67905    301.67905    68055.992    68055.992   -862.92301   -862.92301 
Loop time of 46.9609 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.840 ns/day, 13.045 hours/ns, 21.294 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    | 46.404     | 46.404     | 46.404     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15113    | 0.15113    | 0.15113    |   0.0 |  0.32
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.34474    | 0.34474    | 0.34474    |   0.0 |  0.73
Other   |            | 0.06088    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10484.778   -10484.778    -10640.72    -10640.72    301.67905    301.67905    68055.992    68055.992   -862.92301   -862.92301 
    2000   -10497.865   -10497.865   -10643.651   -10643.651    282.03282    282.03282    67936.904    67936.904    63.750999    63.750999 
Loop time of 43.1278 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.003 ns/day, 11.980 hours/ns, 23.187 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.464     | 42.464     | 42.464     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091242   | 0.091242   | 0.091242   |   0.0 |  0.21
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.53207    | 0.53207    | 0.53207    |   0.0 |  1.23
Other   |            | 0.04066    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  897442 ave 897442 max 897442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897442
Ave neighs/atom = 224.361
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10497.865   -10497.865   -10643.651   -10643.651    282.03282    282.03282    67936.904    67936.904    63.750999    63.750999 
    3000   -10492.161   -10492.161   -10645.645   -10645.645    296.92566    296.92566    67890.899    67890.899    487.49973    487.49973 
Loop time of 44.6898 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.933 ns/day, 12.414 hours/ns, 22.376 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.165     | 44.165     | 44.165     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15119    | 0.15119    | 0.15119    |   0.0 |  0.34
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.33333    | 0.33333    | 0.33333    |   0.0 |  0.75
Other   |            | 0.04056    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898530 ave 898530 max 898530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898530
Ave neighs/atom = 224.632
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10492.161   -10492.161   -10645.645   -10645.645    296.92566    296.92566    67890.899    67890.899    487.49973    487.49973 
    4000   -10492.469   -10492.469   -10644.368   -10644.368    293.85986    293.85986    67966.099    67966.099   -210.04104   -210.04104 
Loop time of 45.0468 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.918 ns/day, 12.513 hours/ns, 22.199 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    | 44.408     | 44.408     | 44.408     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082535   | 0.082535   | 0.082535   |   0.0 |  0.18
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.41563    | 0.41563    | 0.41563    |   0.0 |  0.92
Other   |            | 0.141      |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898692 ave 898692 max 898692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898692
Ave neighs/atom = 224.673
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10492.469   -10492.469   -10644.368   -10644.368    293.85986    293.85986    67966.099    67966.099   -210.04104   -210.04104 
    5000    -10495.45    -10495.45   -10644.981   -10644.981     289.2777     289.2777    67897.296    67897.296     394.4976     394.4976 
Loop time of 41.9833 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.058 ns/day, 11.662 hours/ns, 23.819 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    | 41.473     | 41.473     | 41.473     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1112     | 0.1112     | 0.1112     |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35886    | 0.35886    | 0.35886    |   0.0 |  0.85
Other   |            | 0.04067    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898130 ave 898130 max 898130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898130
Ave neighs/atom = 224.532
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 = 292.77621523757, Press = 29.0990915105175
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -10495.45    -10495.45   -10644.981   -10644.981     289.2777     289.2777    67897.296    67897.296     394.4976     394.4976 
    6000   -10491.372   -10491.372   -10644.768   -10644.768    296.75494    296.75494     67983.33     67983.33   -414.36164   -414.36164 
Loop time of 44.1062 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.959 ns/day, 12.252 hours/ns, 22.673 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    | 43.656     | 43.656     | 43.656     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071202   | 0.071202   | 0.071202   |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3378     | 0.3378     | 0.3378     |   0.0 |  0.77
Other   |            | 0.04068    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898486 ave 898486 max 898486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898486
Ave neighs/atom = 224.621
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 = 292.911038554739, Press = -25.4700817638588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10491.372   -10491.372   -10644.768   -10644.768    296.75494    296.75494     67983.33     67983.33   -414.36164   -414.36164 
    7000   -10494.686   -10494.686   -10645.144   -10645.144    291.07051    291.07051    67962.219    67962.219    -252.0471    -252.0471 
Loop time of 51.3053 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.684 ns/day, 14.251 hours/ns, 19.491 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.593     | 50.593     | 50.593     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13169    | 0.13169    | 0.13169    |   0.0 |  0.26
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.53936    | 0.53936    | 0.53936    |   0.0 |  1.05
Other   |            | 0.0409     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  897904 ave 897904 max 897904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897904
Ave neighs/atom = 224.476
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 = 293.007437329937, Press = 26.8883681383973
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10494.686   -10494.686   -10645.144   -10645.144    291.07051    291.07051    67962.219    67962.219    -252.0471    -252.0471 
    8000   -10493.225   -10493.225   -10643.075   -10643.075    289.89337    289.89337     67849.51     67849.51     951.9263     951.9263 
Loop time of 51.3807 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.682 ns/day, 14.272 hours/ns, 19.463 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    | 50.607     | 50.607     | 50.607     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15182    | 0.15182    | 0.15182    |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54066    | 0.54066    | 0.54066    |   0.0 |  1.05
Other   |            | 0.081      |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898080 ave 898080 max 898080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898080
Ave neighs/atom = 224.52
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 = 293.120055654215, Press = -3.77773031683617
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10493.225   -10493.225   -10643.075   -10643.075    289.89337    289.89337     67849.51     67849.51     951.9263     951.9263 
    9000   -10493.046   -10493.046   -10644.362   -10644.362    292.73125    292.73125    67982.189    67982.189   -401.05835   -401.05835 
Loop time of 51.3306 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.683 ns/day, 14.259 hours/ns, 19.482 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    | 50.657     | 50.657     | 50.657     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17168    | 0.17168    | 0.17168    |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44031    | 0.44031    | 0.44031    |   0.0 |  0.86
Other   |            | 0.06116    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898894 ave 898894 max 898894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898894
Ave neighs/atom = 224.724
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 = 293.111104464996, Press = 0.901174397072678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10493.046   -10493.046   -10644.362   -10644.362    292.73125    292.73125    67982.189    67982.189   -401.05835   -401.05835 
   10000   -10491.186   -10491.186   -10644.523   -10644.523    296.64177    296.64177    67921.129    67921.129    264.15743    264.15743 
Loop time of 51.2864 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.685 ns/day, 14.246 hours/ns, 19.498 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    | 50.634     | 50.634     | 50.634     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19148    | 0.19148    | 0.19148    |   0.0 |  0.37
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3997     | 0.3997     | 0.3997     |   0.0 |  0.78
Other   |            | 0.06101    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  897952 ave 897952 max 897952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897952
Ave neighs/atom = 224.488
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 = 293.421286172113, Press = 0.996747344734166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10491.186   -10491.186   -10644.523   -10644.523    296.64177    296.64177    67921.129    67921.129    264.15743    264.15743 
   11000   -10488.318   -10488.318   -10645.067   -10645.067    303.24117    303.24117    67982.933    67982.933   -357.14318   -357.14318 
Loop time of 51.2422 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.686 ns/day, 14.234 hours/ns, 19.515 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    | 50.671     | 50.671     | 50.671     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1716     | 0.1716     | 0.1716     |   0.0 |  0.33
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35846    | 0.35846    | 0.35846    |   0.0 |  0.70
Other   |            | 0.04077    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898488 ave 898488 max 898488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898488
Ave neighs/atom = 224.622
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 = 293.360731089978, Press = 0.0491647309776606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10488.318   -10488.318   -10645.067   -10645.067    303.24117    303.24117    67982.933    67982.933   -357.14318   -357.14318 
   12000   -10494.703   -10494.703   -10645.176   -10645.176    291.09916    291.09916    67936.796    67936.796    -34.59153    -34.59153 
Loop time of 49.6373 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.741 ns/day, 13.788 hours/ns, 20.146 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.796     | 48.796     | 48.796     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21255    | 0.21255    | 0.21255    |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.56805    | 0.56805    | 0.56805    |   0.0 |  1.14
Other   |            | 0.06094    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  897992 ave 897992 max 897992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897992
Ave neighs/atom = 224.498
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 = 293.533949340569, Press = 2.34310549834926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10494.703   -10494.703   -10645.176   -10645.176    291.09916    291.09916    67936.796    67936.796    -34.59153    -34.59153 
   13000   -10491.344   -10491.344   -10644.968   -10644.968    297.19465    297.19465    67933.501    67933.501    61.498546    61.498546 
Loop time of 50.0593 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.726 ns/day, 13.905 hours/ns, 19.976 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.351     | 49.351     | 49.351     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093527   | 0.093527   | 0.093527   |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49386    | 0.49386    | 0.49386    |   0.0 |  0.99
Other   |            | 0.121      |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898060 ave 898060 max 898060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898060
Ave neighs/atom = 224.515
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 = 293.664944133378, Press = 0.859640764435564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10491.344   -10491.344   -10644.968   -10644.968    297.19465    297.19465    67933.501    67933.501    61.498546    61.498546 
   14000   -10488.087   -10488.087   -10644.749   -10644.749    303.07423    303.07423    67944.606    67944.606     39.54302     39.54302 
Loop time of 45.847 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.885 ns/day, 12.735 hours/ns, 21.812 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.235     | 45.235     | 45.235     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11211    | 0.11211    | 0.11211    |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43939    | 0.43939    | 0.43939    |   0.0 |  0.96
Other   |            | 0.06092    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898400 ave 898400 max 898400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898400
Ave neighs/atom = 224.6
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 = 293.645388536782, Press = -0.760437137823293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10488.087   -10488.087   -10644.749   -10644.749    303.07423    303.07423    67944.606    67944.606     39.54302     39.54302 
   15000   -10491.175   -10491.175   -10641.538   -10641.538    290.88776    290.88776    68009.601    68009.601   -504.06719   -504.06719 
Loop time of 47.6506 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.813 ns/day, 13.236 hours/ns, 20.986 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    | 46.958     | 46.958     | 46.958     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13184    | 0.13184    | 0.13184    |   0.0 |  0.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.53969    | 0.53969    | 0.53969    |   0.0 |  1.13
Other   |            | 0.02072    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898268 ave 898268 max 898268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898268
Ave neighs/atom = 224.567
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 = 293.700128683184, Press = 2.1168858833744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10491.175   -10491.175   -10641.538   -10641.538    290.88776    290.88776    68009.601    68009.601   -504.06719   -504.06719 
   16000   -10498.582   -10498.582   -10647.644   -10647.644    288.36936    288.36936    67800.329    67800.329    1186.9726    1186.9726 
Loop time of 48.9047 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.767 ns/day, 13.585 hours/ns, 20.448 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.372     | 48.372     | 48.372     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13196    | 0.13196    | 0.13196    |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35975    | 0.35975    | 0.35975    |   0.0 |  0.74
Other   |            | 0.04124    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898086 ave 898086 max 898086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898086
Ave neighs/atom = 224.522
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 = 293.521553716469, Press = 0.0108503832026932
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10498.582   -10498.582   -10647.644   -10647.644    288.36936    288.36936    67800.329    67800.329    1186.9726    1186.9726 
   17000   -10493.138   -10493.138   -10644.498   -10644.498    292.81482    292.81482    68039.112    68039.112   -989.75593   -989.75593 
Loop time of 48.6631 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.775 ns/day, 13.518 hours/ns, 20.549 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    | 47.828     | 47.828     | 47.828     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1517     | 0.1517     | 0.1517     |   0.0 |  0.31
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.64239    | 0.64239    | 0.64239    |   0.0 |  1.32
Other   |            | 0.04079    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8199 ave 8199 max 8199 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:  899184 ave 899184 max 899184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899184
Ave neighs/atom = 224.796
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 = 293.425643370512, Press = -0.941049197962517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10493.138   -10493.138   -10644.498   -10644.498    292.81482    292.81482    68039.112    68039.112   -989.75593   -989.75593 
   18000   -10488.699   -10488.699   -10645.243   -10645.243    302.84606    302.84606    67933.715    67933.715    127.38529    127.38529 
Loop time of 45.1482 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.914 ns/day, 12.541 hours/ns, 22.149 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.627     | 44.627     | 44.627     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16216    | 0.16216    | 0.16216    |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33781    | 0.33781    | 0.33781    |   0.0 |  0.75
Other   |            | 0.02089    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  897842 ave 897842 max 897842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897842
Ave neighs/atom = 224.46
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 = 293.37131437145, Press = 2.14760497652702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10488.699   -10488.699   -10645.243   -10645.243    302.84606    302.84606    67933.715    67933.715    127.38529    127.38529 
   19000   -10494.592   -10494.592    -10645.33    -10645.33     291.6126     291.6126     67923.57     67923.57    151.27532    151.27532 
Loop time of 47.6759 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.812 ns/day, 13.243 hours/ns, 20.975 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.112     | 47.112     | 47.112     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18183    | 0.18183    | 0.18183    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36133    | 0.36133    | 0.36133    |   0.0 |  0.76
Other   |            | 0.02085    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898204 ave 898204 max 898204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898204
Ave neighs/atom = 224.551
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.439679444283, Press = -0.385876139452661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10494.592   -10494.592    -10645.33    -10645.33     291.6126     291.6126     67923.57     67923.57    151.27532    151.27532 
   20000   -10488.186   -10488.186   -10641.736   -10641.736    297.05221    297.05221    67990.623    67990.623   -314.37099   -314.37099 
Loop time of 45.302 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.907 ns/day, 12.584 hours/ns, 22.074 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.52      | 44.52      | 44.52      |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19179    | 0.19179    | 0.19179    |   0.0 |  0.42
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.52924    | 0.52924    | 0.52924    |   0.0 |  1.17
Other   |            | 0.06085    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898368 ave 898368 max 898368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898368
Ave neighs/atom = 224.592
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 = 293.498163354676, Press = 0.228403158297194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10488.186   -10488.186   -10641.736   -10641.736    297.05221    297.05221    67990.623    67990.623   -314.37099   -314.37099 
   21000   -10494.759   -10494.759   -10645.826   -10645.826    292.24869    292.24869    67943.604    67943.604   -91.376694   -91.376694 
Loop time of 42.7251 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.022 ns/day, 11.868 hours/ns, 23.405 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.154     | 42.154     | 42.154     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17113    | 0.17113    | 0.17113    |   0.0 |  0.40
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.31861    | 0.31861    | 0.31861    |   0.0 |  0.75
Other   |            | 0.08092    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898004 ave 898004 max 898004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898004
Ave neighs/atom = 224.501
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 = 293.593734579636, Press = 0.515293458661894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10494.759   -10494.759   -10645.826   -10645.826    292.24869    292.24869    67943.604    67943.604   -91.376694   -91.376694 
   22000   -10491.318   -10491.318   -10645.706   -10645.706     298.6734     298.6734    67926.558    67926.558    126.68802    126.68802 
Loop time of 41.0665 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.104 ns/day, 11.407 hours/ns, 24.351 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.575     | 40.575     | 40.575     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1114     | 0.1114     | 0.1114     |   0.0 |  0.27
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.29823    | 0.29823    | 0.29823    |   0.0 |  0.73
Other   |            | 0.08145    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898306 ave 898306 max 898306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898306
Ave neighs/atom = 224.577
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 = 293.615306191906, Press = -0.435755097588761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -10491.318   -10491.318   -10645.706   -10645.706     298.6734     298.6734    67926.558    67926.558    126.68802    126.68802 
   23000   -10493.357   -10493.357   -10646.881   -10646.881    297.00347    297.00347    67999.189    67999.189   -678.03754   -678.03754 
Loop time of 36.2983 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.380 ns/day, 10.083 hours/ns, 27.549 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.731     | 35.731     | 35.731     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091129   | 0.091129   | 0.091129   |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37547    | 0.37547    | 0.37547    |   0.0 |  1.03
Other   |            | 0.101      |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898524 ave 898524 max 898524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898524
Ave neighs/atom = 224.631
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 = 293.513769640189, Press = -0.165763926726908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -10493.357   -10493.357   -10646.881   -10646.881    297.00347    297.00347    67999.189    67999.189   -678.03754   -678.03754 
   24000   -10497.823   -10497.823    -10646.74    -10646.74    288.08944    288.08944    67857.466    67857.466    661.52761    661.52761 
Loop time of 34.2574 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.522 ns/day, 9.516 hours/ns, 29.191 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.768     | 33.768     | 33.768     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13113    | 0.13113    | 0.13113    |   0.0 |  0.38
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31756    | 0.31756    | 0.31756    |   0.0 |  0.93
Other   |            | 0.04089    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  897828 ave 897828 max 897828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897828
Ave neighs/atom = 224.457
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 = 293.467045251633, Press = 0.905123729776081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -10497.823   -10497.823    -10646.74    -10646.74    288.08944    288.08944    67857.466    67857.466    661.52761    661.52761 
   25000   -10492.145   -10492.145    -10641.01    -10641.01    287.98992    287.98992    67971.507    67971.507   -193.87774   -193.87774 
Loop time of 34.1915 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.527 ns/day, 9.498 hours/ns, 29.247 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.791     | 33.791     | 33.791     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10138    | 0.10138    | 0.10138    |   0.0 |  0.30
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27887    | 0.27887    | 0.27887    |   0.0 |  0.82
Other   |            | 0.02056    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898898 ave 898898 max 898898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898898
Ave neighs/atom = 224.725
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 = 293.357933833939, Press = -2.32348770045228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -10492.145   -10492.145    -10641.01    -10641.01    287.98992    287.98992    67971.507    67971.507   -193.87774   -193.87774 
   26000   -10500.382   -10500.382   -10647.828   -10647.828    285.24484    285.24484    67961.956    67961.956   -442.20202   -442.20202 
Loop time of 32.6158 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.649 ns/day, 9.060 hours/ns, 30.660 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.093     | 32.093     | 32.093     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11156    | 0.11156    | 0.11156    |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36998    | 0.36998    | 0.36998    |   0.0 |  1.13
Other   |            | 0.04084    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898106 ave 898106 max 898106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898106
Ave neighs/atom = 224.526
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 = 293.290779379549, Press = 1.18108120813551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -10500.382   -10500.382   -10647.828   -10647.828    285.24484    285.24484    67961.956    67961.956   -442.20202   -442.20202 
   27000   -10490.103   -10490.103   -10644.487   -10644.487    298.66534    298.66534    67933.485    67933.485    161.94353    161.94353 
Loop time of 34.67 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.492 ns/day, 9.631 hours/ns, 28.843 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.277     | 34.277     | 34.277     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05162    | 0.05162    | 0.05162    |   0.0 |  0.15
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28009    | 0.28009    | 0.28009    |   0.0 |  0.81
Other   |            | 0.06112    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8199 ave 8199 max 8199 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:  898296 ave 898296 max 898296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898296
Ave neighs/atom = 224.574
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 = 293.218826219487, Press = 0.2583275325766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -10490.103   -10490.103   -10644.487   -10644.487    298.66534    298.66534    67933.485    67933.485    161.94353    161.94353 
   28000   -10496.366   -10496.366   -10646.929   -10646.929    291.27528    291.27528    67893.953    67893.953    365.90337    365.90337 
Loop time of 37.9543 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.276 ns/day, 10.543 hours/ns, 26.347 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.543     | 37.543     | 37.543     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13146    | 0.13146    | 0.13146    |   0.0 |  0.35
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.25919    | 0.25919    | 0.25919    |   0.0 |  0.68
Other   |            | 0.02097    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898516 ave 898516 max 898516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898516
Ave neighs/atom = 224.629
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 = 293.231344024234, Press = -0.333054595489876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -10496.366   -10496.366   -10646.929   -10646.929    291.27528    291.27528    67893.953    67893.953    365.90337    365.90337 
   29000   -10490.106   -10490.106   -10644.591   -10644.591    298.86184    298.86184    68032.878    68032.878    -826.9912    -826.9912 
Loop time of 37.7488 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.289 ns/day, 10.486 hours/ns, 26.491 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.145     | 37.145     | 37.145     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11161    | 0.11161    | 0.11161    |   0.0 |  0.30
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.41066    | 0.41066    | 0.41066    |   0.0 |  1.09
Other   |            | 0.08128    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898794 ave 898794 max 898794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898794
Ave neighs/atom = 224.698
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 = 293.229656916593, Press = -0.777747906894334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -10490.106   -10490.106   -10644.591   -10644.591    298.86184    298.86184    68032.878    68032.878    -826.9912    -826.9912 
   30000   -10495.567   -10495.567    -10644.04    -10644.04    287.23159    287.23159    67911.034    67911.034    293.65551    293.65551 
Loop time of 36.1303 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.391 ns/day, 10.036 hours/ns, 27.678 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.569     | 35.569     | 35.569     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11149    | 0.11149    | 0.11149    |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40858    | 0.40858    | 0.40858    |   0.0 |  1.13
Other   |            | 0.04104    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  897692 ave 897692 max 897692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897692
Ave neighs/atom = 224.423
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 = 293.177132158532, Press = 1.57057855983013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -10495.567   -10495.567    -10644.04    -10644.04    287.23159    287.23159    67911.034    67911.034    293.65551    293.65551 
   31000   -10491.859   -10491.859   -10644.602   -10644.602    295.49216    295.49216    67904.145    67904.145    372.67691    372.67691 
Loop time of 35.8096 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.413 ns/day, 9.947 hours/ns, 27.925 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.439     | 35.439     | 35.439     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071106   | 0.071106   | 0.071106   |   0.0 |  0.20
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.27875    | 0.27875    | 0.27875    |   0.0 |  0.78
Other   |            | 0.02065    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898542 ave 898542 max 898542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898542
Ave neighs/atom = 224.636
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 = 293.102600435985, Press = -2.48894352267216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -10491.859   -10491.859   -10644.602   -10644.602    295.49216    295.49216    67904.145    67904.145    372.67691    372.67691 
   32000   -10495.373   -10495.373   -10649.257   -10649.257    297.70002    297.70002    67991.002    67991.002   -675.00481   -675.00481 
Loop time of 39.667 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.178 ns/day, 11.019 hours/ns, 25.210 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    | 39.133     | 39.133     | 39.133     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13192    | 0.13192    | 0.13192    |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36068    | 0.36068    | 0.36068    |   0.0 |  0.91
Other   |            | 0.04119    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  898590 ave 898590 max 898590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898590
Ave neighs/atom = 224.648
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 = 293.083018126937, Press = 0.539353056988444
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -10495.373   -10495.373   -10649.257   -10649.257    297.70002    297.70002    67991.002    67991.002   -675.00481   -675.00481 
   33000   -10491.245   -10491.245   -10643.195   -10643.195    293.95758    293.95758    67903.983    67903.983     535.6993     535.6993 
Loop time of 41.5495 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.079 ns/day, 11.542 hours/ns, 24.068 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    | 41.021     | 41.021     | 41.021     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092003   | 0.092003   | 0.092003   |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37846    | 0.37846    | 0.37846    |   0.0 |  0.91
Other   |            | 0.05848    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  897924 ave 897924 max 897924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897924
Ave neighs/atom = 224.481
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
67940.2511055271

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0