# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.487144187092781*${_u_distance}
variable latticeconst_converted equal 3.487144187092781*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.48714418709278
Lattice spacing in x,y,z = 3.48714 3.48714 3.48714
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.8714 34.8714 34.8714)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0112948 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 42404.2821061725    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42404.2821061725/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42404.2821061725/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 42404.2821061725/(1*1*${_u_distance})
variable      V0_metal equal 42404.2821061725/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 42404.2821061725*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 42404.2821061725 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17641.019   -17641.019   -17813.228   -17813.228       333.15       333.15    42404.282    42404.282    4337.7521    4337.7521 
    1000   -17453.717   -17453.717    -17632.96    -17632.96     346.7591     346.7591    43102.206    43102.206   -2861.8493   -2861.8493 
Loop time of 117.257 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.737 ns/day, 32.571 hours/ns, 8.528 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.62     | 116.62     | 116.62     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22272    | 0.22272    | 0.22272    |   0.0 |  0.19
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.36947    | 0.36947    | 0.36947    |   0.0 |  0.32
Other   |            | 0.04166    |            |       |  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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17453.717   -17453.717    -17632.96    -17632.96     346.7591     346.7591    43102.206    43102.206   -2861.8493   -2861.8493 
    2000   -17469.729   -17469.729   -17636.524   -17636.524    322.67654    322.67654    42970.286    42970.286    1672.7002    1672.7002 
Loop time of 116.89 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.739 ns/day, 32.469 hours/ns, 8.555 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    | 116.26     | 116.26     | 116.26     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13285    | 0.13285    | 0.13285    |   0.0 |  0.11
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.45047    | 0.45047    | 0.45047    |   0.0 |  0.39
Other   |            | 0.04147    |            |       |  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:  701216 ave 701216 max 701216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701216
Ave neighs/atom = 175.304
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17469.729   -17469.729   -17636.524   -17636.524    322.67654    322.67654    42970.286    42970.286    1672.7002    1672.7002 
    3000   -17461.978   -17461.978   -17638.163   -17638.163    340.84117    340.84117    43047.652    43047.652   -1320.3394   -1320.3394 
Loop time of 116.442 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.742 ns/day, 32.345 hours/ns, 8.588 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.9      | 115.9      | 115.9      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11292    | 0.11292    | 0.11292    |   0.0 |  0.10
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.31388    | 0.31388    | 0.31388    |   0.0 |  0.27
Other   |            | 0.1116     |            |       |  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:  701896 ave 701896 max 701896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701896
Ave neighs/atom = 175.474
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17461.978   -17461.978   -17638.163   -17638.163    340.84117    340.84117    43047.652    43047.652   -1320.3394   -1320.3394 
    4000   -17464.572   -17464.572   -17635.511   -17635.511    330.69305    330.69305    42999.758    42999.758    708.80978    708.80978 
Loop time of 109.792 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.787 ns/day, 30.498 hours/ns, 9.108 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.27     | 109.27     | 109.27     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16314    | 0.16314    | 0.16314    |   0.0 |  0.15
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.31664    | 0.31664    | 0.31664    |   0.0 |  0.29
Other   |            | 0.04153    |            |       |  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:  701802 ave 701802 max 701802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701802
Ave neighs/atom = 175.451
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17464.572   -17464.572   -17635.511   -17635.511    330.69305    330.69305    42999.758    42999.758    708.80978    708.80978 
    5000   -17465.461   -17465.461   -17637.253   -17637.253    332.34351    332.34351    43022.853    43022.853   -376.41362   -376.41362 
Loop time of 111.333 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.926 hours/ns, 8.982 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.74     | 110.74     | 110.74     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16307    | 0.16307    | 0.16307    |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3968     | 0.3968     | 0.3968     |   0.0 |  0.36
Other   |            | 0.0297     |            |       |  0.03

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:  701936 ave 701936 max 701936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701936
Ave neighs/atom = 175.484
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 = 333.108766462991, Press = 212.911851864382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17465.461   -17465.461   -17637.253   -17637.253    332.34351    332.34351    43022.853    43022.853   -376.41362   -376.41362 
    6000   -17461.201   -17461.201   -17633.494   -17633.494    333.31265    333.31265    43009.738    43009.738    630.60937    630.60937 
Loop time of 112.065 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.771 ns/day, 31.129 hours/ns, 8.923 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.53     | 111.53     | 111.53     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072562   | 0.072562   | 0.072562   |   0.0 |  0.06
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.42184    | 0.42184    | 0.42184    |   0.0 |  0.38
Other   |            | 0.04131    |            |       |  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:  701964 ave 701964 max 701964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701964
Ave neighs/atom = 175.491
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 = 332.519116783762, Press = 11.0140282147628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17461.201   -17461.201   -17633.494   -17633.494    333.31265    333.31265    43009.738    43009.738    630.60937    630.60937 
    7000   -17467.335   -17467.335   -17636.502   -17636.502    327.26475    327.26475    43034.554    43034.554   -793.39681   -793.39681 
Loop time of 113.062 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.764 ns/day, 31.406 hours/ns, 8.845 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.52     | 112.52     | 112.52     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13287    | 0.13287    | 0.13287    |   0.0 |  0.12
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37153    | 0.37153    | 0.37153    |   0.0 |  0.33
Other   |            | 0.04136    |            |       |  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:  701864 ave 701864 max 701864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701864
Ave neighs/atom = 175.466
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 = 333.021169406564, Press = 15.3551437050849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17467.335   -17467.335   -17636.502   -17636.502    327.26475    327.26475    43034.554    43034.554   -793.39681   -793.39681 
    8000   -17462.477   -17462.477   -17635.797   -17635.797    335.30047    335.30047    42978.618    42978.618     1567.789     1567.789 
Loop time of 109.993 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.786 ns/day, 30.554 hours/ns, 9.092 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.34     | 109.34     | 109.34     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18244    | 0.18244    | 0.18244    |   0.0 |  0.17
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.37158    | 0.37158    | 0.37158    |   0.0 |  0.34
Other   |            | 0.09816    |            |       |  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:  701870 ave 701870 max 701870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701870
Ave neighs/atom = 175.468
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 = 332.731745826786, Press = -8.07331453498352
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17462.477   -17462.477   -17635.797   -17635.797    335.30047    335.30047    42978.618    42978.618     1567.789     1567.789 
    9000   -17463.092   -17463.092   -17634.504   -17634.504    331.60837    331.60837    43068.342    43068.342   -1880.9493   -1880.9493 
Loop time of 106.603 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.810 ns/day, 29.612 hours/ns, 9.381 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    | 106.19     | 106.19     | 106.19     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052678   | 0.052678   | 0.052678   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34303    | 0.34303    | 0.34303    |   0.0 |  0.32
Other   |            | 0.02116    |            |       |  0.02

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:  701958 ave 701958 max 701958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701958
Ave neighs/atom = 175.489
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 = 333.484462133446, Press = 16.584086323274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17463.092   -17463.092   -17634.504   -17634.504    331.60837    331.60837    43068.342    43068.342   -1880.9493   -1880.9493 
   10000   -17461.653   -17461.653   -17637.078   -17637.078    339.37204    339.37204    42992.625    42992.625    925.40394    925.40394 
Loop time of 107.622 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.803 ns/day, 29.895 hours/ns, 9.292 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.14     | 107.14     | 107.14     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10301    | 0.10301    | 0.10301    |   0.0 |  0.10
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.36295    | 0.36295    | 0.36295    |   0.0 |  0.34
Other   |            | 0.02121    |            |       |  0.02

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:  701528 ave 701528 max 701528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701528
Ave neighs/atom = 175.382
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.521537175692, Press = -5.99655166665027
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17461.653   -17461.653   -17637.078   -17637.078    339.37204    339.37204    42992.625    42992.625    925.40394    925.40394 
   11000   -17463.704   -17463.704   -17635.996   -17635.996     333.3104     333.3104    43026.663    43026.663   -356.91786   -356.91786 
Loop time of 106.745 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.809 ns/day, 29.651 hours/ns, 9.368 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    | 106.09     | 106.09     | 106.09     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17263    | 0.17263    | 0.17263    |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42235    | 0.42235    | 0.42235    |   0.0 |  0.40
Other   |            | 0.06124    |            |       |  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:  702086 ave 702086 max 702086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702086
Ave neighs/atom = 175.522
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 = 333.714331768622, Press = 6.35264197076334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17463.704   -17463.704   -17635.996   -17635.996     333.3104     333.3104    43026.663    43026.663   -356.91786   -356.91786 
   12000   -17463.946   -17463.946   -17638.006   -17638.006    336.72919    336.72919    43024.402    43024.402   -534.27879   -534.27879 
Loop time of 105.384 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.820 ns/day, 29.273 hours/ns, 9.489 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.96     | 104.96     | 104.96     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072809   | 0.072809   | 0.072809   |   0.0 |  0.07
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28765    | 0.28765    | 0.28765    |   0.0 |  0.27
Other   |            | 0.0648     |            |       |  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:  701846 ave 701846 max 701846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701846
Ave neighs/atom = 175.462
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 = 333.569723525207, Press = -1.81130193089106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17463.946   -17463.946   -17638.006   -17638.006    336.72919    336.72919    43024.402    43024.402   -534.27879   -534.27879 
   13000   -17467.296   -17467.296   -17636.602   -17636.602    327.53436    327.53436    42991.662    42991.662    860.59767    860.59767 
Loop time of 105.17 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.822 ns/day, 29.214 hours/ns, 9.508 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.67     | 104.67     | 104.67     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17238    | 0.17238    | 0.17238    |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2843     | 0.2843     | 0.2843     |   0.0 |  0.27
Other   |            | 0.04115    |            |       |  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:  701822 ave 701822 max 701822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701822
Ave neighs/atom = 175.456
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 = 333.419787591363, Press = 7.17383268266419
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17467.296   -17467.296   -17636.602   -17636.602    327.53436    327.53436    42991.662    42991.662    860.59767    860.59767 
   14000   -17465.595   -17465.595   -17635.905   -17635.905    329.47552    329.47552    43058.066    43058.066   -1596.5489   -1596.5489 
Loop time of 107.926 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.801 ns/day, 29.979 hours/ns, 9.266 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.28     | 107.28     | 107.28     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12293    | 0.12293    | 0.12293    |   0.0 |  0.11
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.50181    | 0.50181    | 0.50181    |   0.0 |  0.46
Other   |            | 0.02132    |            |       |  0.02

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:  701918 ave 701918 max 701918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701918
Ave neighs/atom = 175.48
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 = 333.093038320047, Press = -6.12969503994128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17465.595   -17465.595   -17635.905   -17635.905    329.47552    329.47552    43058.066    43058.066   -1596.5489   -1596.5489 
   15000   -17465.677   -17465.677   -17636.843   -17636.843    331.13154    331.13154    42957.848    42957.848    2263.7233    2263.7233 
Loop time of 106.467 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.574 hours/ns, 9.393 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    | 106.03     | 106.03     | 106.03     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092753   | 0.092753   | 0.092753   |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31006    | 0.31006    | 0.31006    |   0.0 |  0.29
Other   |            | 0.03425    |            |       |  0.03

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:  701670 ave 701670 max 701670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701670
Ave neighs/atom = 175.417
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 = 333.039974288675, Press = 9.01416675371795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17465.677   -17465.677   -17636.843   -17636.843    331.13154    331.13154    42957.848    42957.848    2263.7233    2263.7233 
   16000   -17460.047   -17460.047     -17634.1     -17634.1    336.71775    336.71775     43051.54     43051.54    -1093.212    -1093.212 
Loop time of 107.522 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.804 ns/day, 29.867 hours/ns, 9.300 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.84     | 106.84     | 106.84     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17288    | 0.17288    | 0.17288    |   0.0 |  0.16
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.49209    | 0.49209    | 0.49209    |   0.0 |  0.46
Other   |            | 0.02115    |            |       |  0.02

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:  702170 ave 702170 max 702170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702170
Ave neighs/atom = 175.542
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 = 333.117976510408, Press = -0.225684475841127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17460.047   -17460.047     -17634.1     -17634.1    336.71775    336.71775     43051.54     43051.54    -1093.212    -1093.212 
   17000   -17464.474   -17464.474   -17637.328   -17637.328    334.39857    334.39857    42997.369    42997.369     665.8568     665.8568 
Loop time of 105.956 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.432 hours/ns, 9.438 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.42     | 105.42     | 105.42     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072394   | 0.072394   | 0.072394   |   0.0 |  0.07
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44118    | 0.44118    | 0.44118    |   0.0 |  0.42
Other   |            | 0.02126    |            |       |  0.02

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:  701602 ave 701602 max 701602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701602
Ave neighs/atom = 175.4
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 = 333.209086828813, Press = 2.86936996889463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17464.474   -17464.474   -17637.328   -17637.328    334.39857    334.39857    42997.369    42997.369     665.8568     665.8568 
   18000   -17464.479   -17464.479   -17637.097   -17637.097    333.93991    333.93991    43042.712    43042.712   -1221.9534   -1221.9534 
Loop time of 108.089 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.799 ns/day, 30.025 hours/ns, 9.252 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    | 107.55     | 107.55     | 107.55     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17294    | 0.17294    | 0.17294    |   0.0 |  0.16
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.34154    | 0.34154    | 0.34154    |   0.0 |  0.32
Other   |            | 0.02107    |            |       |  0.02

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:  702056 ave 702056 max 702056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702056
Ave neighs/atom = 175.514
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 = 333.354102839913, Press = -0.723287309841486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17464.479   -17464.479   -17637.097   -17637.097    333.93991    333.93991    43042.712    43042.712   -1221.9534   -1221.9534 
   19000   -17464.018   -17464.018   -17640.481   -17640.481    341.38021    341.38021    42929.583    42929.583    3086.2136    3086.2136 
Loop time of 108.09 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.799 ns/day, 30.025 hours/ns, 9.252 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.45     | 107.45     | 107.45     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15252    | 0.15252    | 0.15252    |   0.0 |  0.14
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.46141    | 0.46141    | 0.46141    |   0.0 |  0.43
Other   |            | 0.02307    |            |       |  0.02

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:  701604 ave 701604 max 701604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701604
Ave neighs/atom = 175.401
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 = 333.38662173211, Press = 4.60890457331662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17464.018   -17464.018   -17640.481   -17640.481    341.38021    341.38021    42929.583    42929.583    3086.2136    3086.2136 
   20000   -17462.903   -17462.903   -17635.083   -17635.083    333.09332    333.09332    43102.335    43102.335   -3344.3545   -3344.3545 
Loop time of 105.769 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.817 ns/day, 29.380 hours/ns, 9.455 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.36     | 105.36     | 105.36     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11299    | 0.11299    | 0.11299    |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27135    | 0.27135    | 0.27135    |   0.0 |  0.26
Other   |            | 0.02109    |            |       |  0.02

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:  702500 ave 702500 max 702500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702500
Ave neighs/atom = 175.625
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 = 333.50128962812, Press = -0.917745206009768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17462.903   -17462.903   -17635.083   -17635.083    333.09332    333.09332    43102.335    43102.335   -3344.3545   -3344.3545 
   21000   -17463.403   -17463.403   -17639.026   -17639.026    339.75467    339.75467    42973.408    42973.408     1474.058     1474.058 
Loop time of 108.354 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.797 ns/day, 30.098 hours/ns, 9.229 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.75     | 107.75     | 107.75     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15381    | 0.15381    | 0.15381    |   0.0 |  0.14
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3917     | 0.3917     | 0.3917     |   0.0 |  0.36
Other   |            | 0.06151    |            |       |  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:  701322 ave 701322 max 701322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701322
Ave neighs/atom = 175.331
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 = 333.539250955135, Press = 1.75747517118326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17463.403   -17463.403   -17639.026   -17639.026    339.75467    339.75467    42973.408    42973.408     1474.058     1474.058 
   22000   -17467.757   -17467.757   -17637.648   -17637.648    328.66514    328.66514    43044.199    43044.199   -1288.1242   -1288.1242 
Loop time of 105.798 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.817 ns/day, 29.388 hours/ns, 9.452 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.27     | 105.27     | 105.27     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11244    | 0.11244    | 0.11244    |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37201    | 0.37201    | 0.37201    |   0.0 |  0.35
Other   |            | 0.03924    |            |       |  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:  702238 ave 702238 max 702238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702238
Ave neighs/atom = 175.56
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 = 333.589270211644, Press = 1.31406932627511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17467.757   -17467.757   -17637.648   -17637.648    328.66514    328.66514    43044.199    43044.199   -1288.1242   -1288.1242 
   23000   -17459.941   -17459.941   -17633.862   -17633.862    336.46215    336.46215    42993.245    42993.245    1308.6523    1308.6523 
Loop time of 108.11 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.799 ns/day, 30.031 hours/ns, 9.250 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.57     | 107.57     | 107.57     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11265    | 0.11265    | 0.11265    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39       | 0.39       | 0.39       |   0.0 |  0.36
Other   |            | 0.04145    |            |       |  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:  702024 ave 702024 max 702024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702024
Ave neighs/atom = 175.506
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 = 333.604780986936, Press = 0.295852838996005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17459.941   -17459.941   -17633.862   -17633.862    336.46215    336.46215    42993.245    42993.245    1308.6523    1308.6523 
   24000   -17470.935   -17470.935   -17637.072   -17637.072     321.4039     321.4039    43070.206    43070.206    -2408.482    -2408.482 
Loop time of 108.223 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.798 ns/day, 30.062 hours/ns, 9.240 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    | 107.7      | 107.7      | 107.7      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15366    | 0.15366    | 0.15366    |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35075    | 0.35075    | 0.35075    |   0.0 |  0.32
Other   |            | 0.02123    |            |       |  0.02

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:  702002 ave 702002 max 702002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702002
Ave neighs/atom = 175.5
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 = 333.551953017141, Press = 2.42721276882801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17470.935   -17470.935   -17637.072   -17637.072     321.4039     321.4039    43070.206    43070.206    -2408.482    -2408.482 
   25000   -17461.829   -17461.829   -17635.982   -17635.982    336.91246    336.91246    42951.325    42951.325    2765.4318    2765.4318 
Loop time of 107.057 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.807 ns/day, 29.738 hours/ns, 9.341 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.52     | 106.52     | 106.52     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13266    | 0.13266    | 0.13266    |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38217    | 0.38217    | 0.38217    |   0.0 |  0.36
Other   |            | 0.02121    |            |       |  0.02

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:  701602 ave 701602 max 701602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701602
Ave neighs/atom = 175.4
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 = 333.445759414209, Press = -2.09882609382827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17461.829   -17461.829   -17635.982   -17635.982    336.91246    336.91246    42951.325    42951.325    2765.4318    2765.4318 
   26000   -17464.659   -17464.659   -17638.531   -17638.531    336.36836    336.36836    43041.331    43041.331   -1184.1485   -1184.1485 
Loop time of 106.346 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.540 hours/ns, 9.403 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.96     | 105.96     | 105.96     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052479   | 0.052479   | 0.052479   |   0.0 |  0.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27137    | 0.27137    | 0.27137    |   0.0 |  0.26
Other   |            | 0.06139    |            |       |  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:  702390 ave 702390 max 702390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702390
Ave neighs/atom = 175.597
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 = 333.359966382273, Press = 3.34898119723418
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17464.659   -17464.659   -17638.531   -17638.531    336.36836    336.36836    43041.331    43041.331   -1184.1485   -1184.1485 
   27000   -17462.569   -17462.569   -17636.811   -17636.811    337.08391    337.08391    43016.177    43016.177    31.314472    31.314472 
Loop time of 113.207 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.446 hours/ns, 8.833 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.6      | 112.6      | 112.6      |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20274    | 0.20274    | 0.20274    |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33852    | 0.33852    | 0.33852    |   0.0 |  0.30
Other   |            | 0.06148    |            |       |  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:  701902 ave 701902 max 701902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701902
Ave neighs/atom = 175.476
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 = 333.359898335461, Press = -0.463107327578193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17462.569   -17462.569   -17636.811   -17636.811    337.08391    337.08391    43016.177    43016.177    31.314472    31.314472 
   28000   -17466.495   -17466.495   -17635.641   -17635.641    327.22478    327.22478    43010.076    43010.076    227.99212    227.99212 
Loop time of 121.109 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.713 ns/day, 33.641 hours/ns, 8.257 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.4      | 120.4      | 120.4      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13207    | 0.13207    | 0.13207    |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.54043    | 0.54043    | 0.54043    |   0.0 |  0.45
Other   |            | 0.0413     |            |       |  0.03

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:  701828 ave 701828 max 701828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701828
Ave neighs/atom = 175.457
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 = 333.338124907168, Press = 3.35146649314591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17466.495   -17466.495   -17635.641   -17635.641    327.22478    327.22478    43010.076    43010.076    227.99212    227.99212 
   29000    -17457.94    -17457.94   -17634.535   -17634.535    341.63563    341.63563    43045.977    43045.977   -789.65486   -789.65486 
Loop time of 115.237 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.750 ns/day, 32.010 hours/ns, 8.678 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.66     | 114.66     | 114.66     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11263    | 0.11263    | 0.11263    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44164    | 0.44164    | 0.44164    |   0.0 |  0.38
Other   |            | 0.0212     |            |       |  0.02

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:  701780 ave 701780 max 701780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701780
Ave neighs/atom = 175.445
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 = 333.399100781376, Press = -2.54060229371188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -17457.94    -17457.94   -17634.535   -17634.535    341.63563    341.63563    43045.977    43045.977   -789.65486   -789.65486 
   30000    -17463.71    -17463.71   -17638.471   -17638.471    338.08673    338.08673    43006.254    43006.254     219.8167     219.8167 
Loop time of 124.723 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.693 ns/day, 34.645 hours/ns, 8.018 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.84     | 123.84     | 123.84     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17215    | 0.17215    | 0.17215    |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.59997    | 0.59997    | 0.59997    |   0.0 |  0.48
Other   |            | 0.1109     |            |       |  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:  701770 ave 701770 max 701770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701770
Ave neighs/atom = 175.442
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 = 333.439718902725, Press = 4.04697338506123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -17463.71    -17463.71   -17638.471   -17638.471    338.08673    338.08673    43006.254    43006.254     219.8167     219.8167 
   31000   -17470.341   -17470.341   -17639.698   -17639.698    327.63185    327.63185    43006.407    43006.407   -32.645224   -32.645224 
Loop time of 132.913 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.650 ns/day, 36.920 hours/ns, 7.524 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    | 132.42     | 132.42     | 132.42     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11226    | 0.11226    | 0.11226    |   0.0 |  0.08
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36037    | 0.36037    | 0.36037    |   0.0 |  0.27
Other   |            | 0.02131    |            |       |  0.02

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:  702132 ave 702132 max 702132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702132
Ave neighs/atom = 175.533
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 = 333.377163201295, Press = 0.0557654715154791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17470.341   -17470.341   -17639.698   -17639.698    327.63185    327.63185    43006.407    43006.407   -32.645224   -32.645224 
   32000   -17464.568   -17464.568   -17635.631   -17635.631    330.93345    330.93345    43006.983    43006.983    463.05014    463.05014 
Loop time of 132.591 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.652 ns/day, 36.831 hours/ns, 7.542 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    | 131.95     | 131.95     | 131.95     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11217    | 0.11217    | 0.11217    |   0.0 |  0.08
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.3905     | 0.3905     | 0.3905     |   0.0 |  0.29
Other   |            | 0.141      |            |       |  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:  702154 ave 702154 max 702154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702154
Ave neighs/atom = 175.538
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 = 333.333733648133, Press = 1.32949905931494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17464.568   -17464.568   -17635.631   -17635.631    330.93345    330.93345    43006.983    43006.983    463.05014    463.05014 
   33000   -17463.841   -17463.841   -17637.681   -17637.681     336.3051     336.3051    43030.177    43030.177   -691.07104   -691.07104 
Loop time of 132.441 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.652 ns/day, 36.789 hours/ns, 7.551 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.67     | 131.67     | 131.67     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1321     | 0.1321     | 0.1321     |   0.0 |  0.10
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.60075    | 0.60075    | 0.60075    |   0.0 |  0.45
Other   |            | 0.04115    |            |       |  0.03

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:  701932 ave 701932 max 701932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701932
Ave neighs/atom = 175.483
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 = 333.297269002326, Press = 0.468428950228964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17463.841   -17463.841   -17637.681   -17637.681     336.3051     336.3051    43030.177    43030.177   -691.07104   -691.07104 
   34000   -17467.608   -17467.608    -17636.13    -17636.13    326.01772    326.01772     42977.91     42977.91    1491.9416    1491.9416 
Loop time of 126.981 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.273 hours/ns, 7.875 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.35     | 126.35     | 126.35     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19226    | 0.19226    | 0.19226    |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41671    | 0.41671    | 0.41671    |   0.0 |  0.33
Other   |            | 0.02087    |            |       |  0.02

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:  701832 ave 701832 max 701832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701832
Ave neighs/atom = 175.458
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 = 333.281808416622, Press = 1.50286296468676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17467.608   -17467.608    -17636.13    -17636.13    326.01772    326.01772     42977.91     42977.91    1491.9416    1491.9416 
   35000   -17461.409   -17461.409   -17634.212   -17634.212    334.29815    334.29815    43070.417    43070.417   -1889.2777   -1889.2777 
Loop time of 129.136 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.669 ns/day, 35.871 hours/ns, 7.744 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.39     | 128.39     | 128.39     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18747    | 0.18747    | 0.18747    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49559    | 0.49559    | 0.49559    |   0.0 |  0.38
Other   |            | 0.06087    |            |       |  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:  702004 ave 702004 max 702004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702004
Ave neighs/atom = 175.501
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"
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
43016.8476398994

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0