# 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 4.024845376610756*${_u_distance}
variable latticeconst_converted equal 4.024845376610756*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.02484537661076
Lattice spacing in x,y,z = 4.02485 4.02485 4.02485
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.2485 40.2485 40.2485)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000353098 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 65200.0009270542    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65200.0009270542/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65200.0009270542/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65200.0009270542/(1*1*${_u_distance})
variable      V0_metal equal 65200.0009270542/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65200.0009270542*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65200.0009270542 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.365
  ghost atom cutoff = 8.365
  binsize = 4.1825, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.365
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10453.062   -10453.062   -10583.918   -10583.918       253.15       253.15    65200.001    65200.001    2143.7125    2143.7125 
    1000   -10307.947   -10307.947   -10446.741   -10446.741    268.50733    268.50733    66531.542    66531.542   -619.34498   -619.34498 
Loop time of 17.5326 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.928 ns/day, 4.870 hours/ns, 57.037 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.092     | 17.092     | 17.092     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17272    | 0.17272    | 0.17272    |   0.0 |  0.99
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.20619    | 0.20619    | 0.20619    |   0.0 |  1.18
Other   |            | 0.06155    |            |       |  0.35

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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10307.947   -10307.947   -10446.741   -10446.741    268.50733    268.50733    66531.542    66531.542   -619.34498   -619.34498 
    2000   -10322.522   -10322.522   -10451.495   -10451.495    249.50668    249.50668    66470.115    66470.115   -436.41586   -436.41586 
Loop time of 16.6573 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.187 ns/day, 4.627 hours/ns, 60.034 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.276     | 16.276     | 16.276     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093541   | 0.093541   | 0.093541   |   0.0 |  0.56
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26585    | 0.26585    | 0.26585    |   0.0 |  1.60
Other   |            | 0.02148    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  564278 ave 564278 max 564278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564278
Ave neighs/atom = 141.07
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10322.522   -10322.522   -10451.495   -10451.495    249.50668    249.50668    66470.115    66470.115   -436.41586   -436.41586 
    3000   -10313.515   -10313.515   -10445.053   -10445.053    254.46883    254.46883    66457.738    66457.738    419.95742    419.95742 
Loop time of 14.7207 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.869 ns/day, 4.089 hours/ns, 67.932 timesteps/s
85.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.419     | 14.419     | 14.419     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073244   | 0.073244   | 0.073244   |   0.0 |  0.50
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.20655    | 0.20655    | 0.20655    |   0.0 |  1.40
Other   |            | 0.02156    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 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:  564388 ave 564388 max 564388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564388
Ave neighs/atom = 141.097
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10313.515   -10313.515   -10445.053   -10445.053    254.46883    254.46883    66457.738    66457.738    419.95742    419.95742 
    4000   -10319.825   -10319.825   -10447.459   -10447.459    246.91671    246.91671    66393.753    66393.753     907.8639     907.8639 
Loop time of 17.5318 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.928 ns/day, 4.870 hours/ns, 57.039 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.231     | 17.231     | 17.231     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053111   | 0.053111   | 0.053111   |   0.0 |  0.30
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.2258     | 0.2258     | 0.2258     |   0.0 |  1.29
Other   |            | 0.0217     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  565018 ave 565018 max 565018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565018
Ave neighs/atom = 141.255
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10319.825   -10319.825   -10447.459   -10447.459    246.91671    246.91671    66393.753    66393.753     907.8639     907.8639 
    5000   -10314.558   -10314.558   -10447.538   -10447.538    257.26029    257.26029      66532.4      66532.4   -695.11385   -695.11385 
Loop time of 14.3386 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.026 ns/day, 3.983 hours/ns, 69.742 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.065     | 14.065     | 14.065     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07368    | 0.07368    | 0.07368    |   0.0 |  0.51
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.17786    | 0.17786    | 0.17786    |   0.0 |  1.24
Other   |            | 0.02157    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  565196 ave 565196 max 565196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565196
Ave neighs/atom = 141.299
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 = 256.973368961552, Press = 473.985660998863
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10314.558   -10314.558   -10447.538   -10447.538    257.26029    257.26029      66532.4      66532.4   -695.11385   -695.11385 
    6000   -10318.245   -10318.245    -10447.53    -10447.53    250.11097    250.11097    66524.453    66524.453   -698.61637   -698.61637 
Loop time of 25.0406 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.450 ns/day, 6.956 hours/ns, 39.935 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.492     | 24.492     | 24.492     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17366    | 0.17366    | 0.17366    |   0.0 |  0.69
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.31267    | 0.31267    | 0.31267    |   0.0 |  1.25
Other   |            | 0.06175    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  564448 ave 564448 max 564448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564448
Ave neighs/atom = 141.112
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.867943356148, Press = 12.678491582897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10318.245   -10318.245    -10447.53    -10447.53    250.11097    250.11097    66524.453    66524.453   -698.61637   -698.61637 
    7000    -10316.86    -10316.86   -10445.535   -10445.535    248.93053    248.93053     66461.68     66461.68    334.42257    334.42257 
Loop time of 24.7736 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.488 ns/day, 6.882 hours/ns, 40.366 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    | 24.27      | 24.27      | 24.27      |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15309    | 0.15309    | 0.15309    |   0.0 |  0.62
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2893     | 0.2893     | 0.2893     |   0.0 |  1.17
Other   |            | 0.06156    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  564392 ave 564392 max 564392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564392
Ave neighs/atom = 141.098
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.230413191303, Press = 12.851278227223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -10316.86    -10316.86   -10445.535   -10445.535    248.93053    248.93053     66461.68     66461.68    334.42257    334.42257 
    8000   -10316.281   -10316.281   -10449.754   -10449.754    258.21329    258.21329    66448.537    66448.537    112.53126    112.53126 
Loop time of 24.9765 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.459 ns/day, 6.938 hours/ns, 40.038 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    | 24.489     | 24.489     | 24.489     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11356    | 0.11356    | 0.11356    |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33209    | 0.33209    | 0.33209    |   0.0 |  1.33
Other   |            | 0.04171    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  565180 ave 565180 max 565180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565180
Ave neighs/atom = 141.295
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.991410694247, Press = 11.2229330016845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10316.281   -10316.281   -10449.754   -10449.754    258.21329    258.21329    66448.537    66448.537    112.53126    112.53126 
    9000   -10320.253   -10320.253   -10448.905   -10448.905    248.88508    248.88508    66498.782    66498.782   -495.62999   -495.62999 
Loop time of 25.1138 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.440 ns/day, 6.976 hours/ns, 39.819 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    | 24.643     | 24.643     | 24.643     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073468   | 0.073468   | 0.073468   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35595    | 0.35595    | 0.35595    |   0.0 |  1.42
Other   |            | 0.04171    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  564554 ave 564554 max 564554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564554
Ave neighs/atom = 141.138
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.902009910743, Press = 10.4773957526997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10320.253   -10320.253   -10448.905   -10448.905    248.88508    248.88508    66498.782    66498.782   -495.62999   -495.62999 
   10000   -10310.881   -10310.881   -10443.195   -10443.195      255.971      255.971    66556.686    66556.686   -532.82882   -532.82882 
Loop time of 24.9437 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.464 ns/day, 6.929 hours/ns, 40.090 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    | 24.499     | 24.499     | 24.499     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11334    | 0.11334    | 0.11334    |   0.0 |  0.45
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.30998    | 0.30998    | 0.30998    |   0.0 |  1.24
Other   |            | 0.02144    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  564508 ave 564508 max 564508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564508
Ave neighs/atom = 141.127
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.872641104914, Press = 1.10284694291324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10310.881   -10310.881   -10443.195   -10443.195      255.971      255.971    66556.686    66556.686   -532.82882   -532.82882 
   11000   -10317.963   -10317.963   -10449.632   -10449.632    254.72286    254.72286    66421.456    66421.456    342.87731    342.87731 
Loop time of 25.1816 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.431 ns/day, 6.995 hours/ns, 39.712 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    | 24.634     | 24.634     | 24.634     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073444   | 0.073444   | 0.073444   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43218    | 0.43218    | 0.43218    |   0.0 |  1.72
Other   |            | 0.04158    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  564608 ave 564608 max 564608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564608
Ave neighs/atom = 141.152
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.108930722082, Press = 0.317104576124567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10317.963   -10317.963   -10449.632   -10449.632    254.72286    254.72286    66421.456    66421.456    342.87731    342.87731 
   12000   -10317.916   -10317.916   -10447.646   -10447.646    250.97273    250.97273    66412.935    66412.935    695.90219    695.90219 
Loop time of 24.9924 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.457 ns/day, 6.942 hours/ns, 40.012 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    | 24.546     | 24.546     | 24.546     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1134     | 0.1134     | 0.1134     |   0.0 |  0.45
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31111    | 0.31111    | 0.31111    |   0.0 |  1.24
Other   |            | 0.02146    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  564652 ave 564652 max 564652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564652
Ave neighs/atom = 141.163
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.214765815488, Press = 6.92945192865049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10317.916   -10317.916   -10447.646   -10447.646    250.97273    250.97273    66412.935    66412.935    695.90219    695.90219 
   13000   -10315.441   -10315.441    -10446.74    -10446.74    254.00842    254.00842     66567.91     66567.91   -1063.1953   -1063.1953 
Loop time of 25.1259 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.439 ns/day, 6.979 hours/ns, 39.800 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    | 24.679     | 24.679     | 24.679     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13318    | 0.13318    | 0.13318    |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2319     | 0.2319     | 0.2319     |   0.0 |  0.92
Other   |            | 0.08186    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  565028 ave 565028 max 565028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565028
Ave neighs/atom = 141.257
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.24174088223, Press = 6.49043477969694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10315.441   -10315.441    -10446.74    -10446.74    254.00842    254.00842     66567.91     66567.91   -1063.1953   -1063.1953 
   14000   -10317.599   -10317.599   -10449.187   -10449.187    254.56602    254.56602    66508.892    66508.892   -571.24334   -571.24334 
Loop time of 24.8181 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.481 ns/day, 6.894 hours/ns, 40.293 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.291     | 24.291     | 24.291     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093909   | 0.093909   | 0.093909   |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33151    | 0.33151    | 0.33151    |   0.0 |  1.34
Other   |            | 0.102      |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  564236 ave 564236 max 564236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564236
Ave neighs/atom = 141.059
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.231333293682, Press = 0.799786755140567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10317.599   -10317.599   -10449.187   -10449.187    254.56602    254.56602    66508.892    66508.892   -571.24334   -571.24334 
   15000   -10313.866   -10313.866   -10447.116   -10447.116    257.78143    257.78143    66411.244    66411.244    825.64588    825.64588 
Loop time of 25.0172 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.454 ns/day, 6.949 hours/ns, 39.972 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    | 24.61      | 24.61      | 24.61      |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073394   | 0.073394   | 0.073394   |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31183    | 0.31183    | 0.31183    |   0.0 |  1.25
Other   |            | 0.0217     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 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:  564406 ave 564406 max 564406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564406
Ave neighs/atom = 141.101
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.242040916996, Press = 2.54387183431809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10313.866   -10313.866   -10447.116   -10447.116    257.78143    257.78143    66411.244    66411.244    825.64588    825.64588 
   16000   -10317.945   -10317.945   -10447.605   -10447.605    250.83594    250.83594    66475.798    66475.798   -98.890562   -98.890562 
Loop time of 25.1311 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.438 ns/day, 6.981 hours/ns, 39.791 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    | 24.745     | 24.745     | 24.745     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073516   | 0.073516   | 0.073516   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29096    | 0.29096    | 0.29096    |   0.0 |  1.16
Other   |            | 0.02157    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  564966 ave 564966 max 564966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564966
Ave neighs/atom = 141.242
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.316573122464, Press = 4.80994710756313
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10317.945   -10317.945   -10447.605   -10447.605    250.83594    250.83594    66475.798    66475.798   -98.890562   -98.890562 
   17000   -10318.071   -10318.071   -10447.753   -10447.753    250.87805    250.87805    66601.236    66601.236   -1566.7681   -1566.7681 
Loop time of 22.7961 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.790 ns/day, 6.332 hours/ns, 43.867 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.388     | 22.388     | 22.388     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093598   | 0.093598   | 0.093598   |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.25691    | 0.25691    | 0.25691    |   0.0 |  1.13
Other   |            | 0.05765    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  564650 ave 564650 max 564650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564650
Ave neighs/atom = 141.162
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.390316922404, Press = -0.0253617588953843
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10318.071   -10318.071   -10447.753   -10447.753    250.87805    250.87805    66601.236    66601.236   -1566.7681   -1566.7681 
   18000   -10316.134   -10316.134    -10446.65    -10446.65    252.49195    252.49195    66449.704    66449.704    355.91062    355.91062 
Loop time of 23.1714 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.729 ns/day, 6.436 hours/ns, 43.157 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.775     | 22.775     | 22.775     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12375    | 0.12375    | 0.12375    |   0.0 |  0.53
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25127    | 0.25127    | 0.25127    |   0.0 |  1.08
Other   |            | 0.02167    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  564058 ave 564058 max 564058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564058
Ave neighs/atom = 141.014
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.306494267928, Press = -0.413634125114964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10316.134   -10316.134    -10446.65    -10446.65    252.49195    252.49195    66449.704    66449.704    355.91062    355.91062 
   19000   -10319.705   -10319.705   -10451.648   -10451.648    255.25291    255.25291    66376.786    66376.786    742.17188    742.17188 
Loop time of 27.1028 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.188 ns/day, 7.529 hours/ns, 36.896 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.543     | 26.543     | 26.543     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15387    | 0.15387    | 0.15387    |   0.0 |  0.57
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38393    | 0.38393    | 0.38393    |   0.0 |  1.42
Other   |            | 0.02165    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  564752 ave 564752 max 564752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564752
Ave neighs/atom = 141.188
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.328994368975, Press = 1.83451363153171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10319.705   -10319.705   -10451.648   -10451.648    255.25291    255.25291    66376.786    66376.786    742.17188    742.17188 
   20000   -10308.887   -10308.887   -10441.355   -10441.355    256.26834    256.26834    66532.744    66532.744    -84.86413    -84.86413 
Loop time of 25.8214 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.346 ns/day, 7.173 hours/ns, 38.728 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.414     | 25.414     | 25.414     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093488   | 0.093488   | 0.093488   |   0.0 |  0.36
Output  | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 |   0.0 |  0.00
Modify  | 0.29187    | 0.29187    | 0.29187    |   0.0 |  1.13
Other   |            | 0.02162    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  564562 ave 564562 max 564562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564562
Ave neighs/atom = 141.141
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.379561975366, Press = 3.74623687391591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10308.887   -10308.887   -10441.355   -10441.355    256.26834    256.26834    66532.744    66532.744    -84.86413    -84.86413 
   21000   -10318.624   -10318.624   -10449.653   -10449.653    253.48605    253.48605    66489.776    66489.776   -434.09353   -434.09353 
Loop time of 25.0642 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.447 ns/day, 6.962 hours/ns, 39.898 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.587     | 24.587     | 24.587     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14413    | 0.14413    | 0.14413    |   0.0 |  0.58
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31132    | 0.31132    | 0.31132    |   0.0 |  1.24
Other   |            | 0.02152    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  564782 ave 564782 max 564782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564782
Ave neighs/atom = 141.196
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.435680961723, Press = 1.93676331392426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10318.624   -10318.624   -10449.653   -10449.653    253.48605    253.48605    66489.776    66489.776   -434.09353   -434.09353 
   22000   -10316.293   -10316.293   -10447.344   -10447.344    253.52725    253.52725    66487.494    66487.494   -160.74265   -160.74265 
Loop time of 24.367 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.546 ns/day, 6.769 hours/ns, 41.039 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.977     | 23.977     | 23.977     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07364    | 0.07364    | 0.07364    |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29471    | 0.29471    | 0.29471    |   0.0 |  1.21
Other   |            | 0.0219     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  564200 ave 564200 max 564200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564200
Ave neighs/atom = 141.05
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.419825389777, Press = 0.625536925027922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -10316.293   -10316.293   -10447.344   -10447.344    253.52725    253.52725    66487.494    66487.494   -160.74265   -160.74265 
   23000   -10318.881   -10318.881   -10450.691   -10450.691    254.99449    254.99449    66309.064    66309.064    1691.4023    1691.4023 
Loop time of 32.2234 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.681 ns/day, 8.951 hours/ns, 31.033 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.635     | 31.635     | 31.635     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09358    | 0.09358    | 0.09358    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45311    | 0.45311    | 0.45311    |   0.0 |  1.41
Other   |            | 0.04209    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  564474 ave 564474 max 564474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564474
Ave neighs/atom = 141.119
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.391999445961, Press = 1.52189679897736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -10318.881   -10318.881   -10450.691   -10450.691    254.99449    254.99449    66309.064    66309.064    1691.4023    1691.4023 
   24000   -10319.756   -10319.756   -10449.299   -10449.299    250.60985    250.60985    66516.497    66516.497   -700.09167   -700.09167 
Loop time of 32.2375 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.680 ns/day, 8.955 hours/ns, 31.020 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    | 31.552     | 31.552     | 31.552     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1563     | 0.1563     | 0.1563     |   0.0 |  0.48
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.46754    | 0.46754    | 0.46754    |   0.0 |  1.45
Other   |            | 0.06195    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  565316 ave 565316 max 565316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565316
Ave neighs/atom = 141.329
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.38248063962, Press = 3.38605957798307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -10319.756   -10319.756   -10449.299   -10449.299    250.60985    250.60985    66516.497    66516.497   -700.09167   -700.09167 
   25000   -10317.101   -10317.101   -10444.929   -10444.929     247.2917     247.2917    66525.443    66525.443     -411.402     -411.402 
Loop time of 33.4594 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.582 ns/day, 9.294 hours/ns, 29.887 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    | 32.685     | 32.685     | 32.685     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096498   | 0.096498   | 0.096498   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.55565    | 0.55565    | 0.55565    |   0.0 |  1.66
Other   |            | 0.1224     |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  564408 ave 564408 max 564408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564408
Ave neighs/atom = 141.102
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.27752253184, Press = 1.32994229470781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -10317.101   -10317.101   -10444.929   -10444.929     247.2917     247.2917    66525.443    66525.443     -411.402     -411.402 
   26000   -10321.078   -10321.078   -10451.203   -10451.203    251.73457    251.73457    66383.172    66383.172    615.86056    615.86056 
Loop time of 33.9166 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.547 ns/day, 9.421 hours/ns, 29.484 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.265     | 33.265     | 33.265     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073903   | 0.073903   | 0.073903   |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.53496    | 0.53496    | 0.53496    |   0.0 |  1.58
Other   |            | 0.04224    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  564802 ave 564802 max 564802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564802
Ave neighs/atom = 141.201
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.237882252506, Press = 0.423952146903736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -10321.078   -10321.078   -10451.203   -10451.203    251.73457    251.73457    66383.172    66383.172    615.86056    615.86056 
   27000   -10315.533   -10315.533   -10447.645   -10447.645    255.58014    255.58014    66453.727    66453.727     251.8764     251.8764 
Loop time of 31.935 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.705 ns/day, 8.871 hours/ns, 31.314 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    | 31.263     | 31.263     | 31.263     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094437   | 0.094437   | 0.094437   |   0.0 |  0.30
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.51561    | 0.51561    | 0.51561    |   0.0 |  1.61
Other   |            | 0.0621     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  564812 ave 564812 max 564812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564812
Ave neighs/atom = 141.203
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.170290665387, Press = 1.98697196268229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -10315.533   -10315.533   -10447.645   -10447.645    255.58014    255.58014    66453.727    66453.727     251.8764     251.8764 
   28000   -10319.879   -10319.879   -10450.736   -10450.736    253.15091    253.15091    66477.146    66477.146   -426.24625   -426.24625 
Loop time of 33.8338 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.554 ns/day, 9.398 hours/ns, 29.556 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.29      | 33.29      | 33.29      |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10862    | 0.10862    | 0.10862    |   0.0 |  0.32
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41295    | 0.41295    | 0.41295    |   0.0 |  1.22
Other   |            | 0.02176    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 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:  564878 ave 564878 max 564878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564878
Ave neighs/atom = 141.22
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.157933380467, Press = 1.01091127958493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -10319.879   -10319.879   -10450.736   -10450.736    253.15091    253.15091    66477.146    66477.146   -426.24625   -426.24625 
   29000   -10317.336   -10317.336   -10447.274   -10447.274     251.3735     251.3735    66431.899    66431.899    435.92509    435.92509 
Loop time of 35.213 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.454 ns/day, 9.781 hours/ns, 28.399 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    | 34.738     | 34.738     | 34.738     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073961   | 0.073961   | 0.073961   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35865    | 0.35865    | 0.35865    |   0.0 |  1.02
Other   |            | 0.04201    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  564422 ave 564422 max 564422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564422
Ave neighs/atom = 141.106
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.146558700588, Press = 1.05228598754178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -10317.336   -10317.336   -10447.274   -10447.274     251.3735     251.3735    66431.899    66431.899    435.92509    435.92509 
   30000   -10323.173   -10323.173   -10447.971   -10447.971    241.42843    241.42843    66401.069    66401.069    656.66017    656.66017 
Loop time of 36.1969 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.387 ns/day, 10.055 hours/ns, 27.627 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    | 35.505     | 35.505     | 35.505     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21452    | 0.21452    | 0.21452    |   0.0 |  0.59
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45498    | 0.45498    | 0.45498    |   0.0 |  1.26
Other   |            | 0.02223    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  564684 ave 564684 max 564684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564684
Ave neighs/atom = 141.171
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.144863448865, Press = 1.80118079397809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -10323.173   -10323.173   -10447.971   -10447.971    241.42843    241.42843    66401.069    66401.069    656.66017    656.66017 
   31000   -10316.198   -10316.198     -10446.5     -10446.5    252.07816    252.07816    66539.695    66539.695   -783.96587   -783.96587 
Loop time of 35.4284 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.439 ns/day, 9.841 hours/ns, 28.226 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.685     | 34.685     | 34.685     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11409    | 0.11409    | 0.11409    |   0.0 |  0.32
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.56763    | 0.56763    | 0.56763    |   0.0 |  1.60
Other   |            | 0.0621     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  564854 ave 564854 max 564854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564854
Ave neighs/atom = 141.214
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.099112911874, Press = 0.99861817785273
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -10316.198   -10316.198     -10446.5     -10446.5    252.07816    252.07816    66539.695    66539.695   -783.96587   -783.96587 
   32000   -10322.034   -10322.034   -10449.342   -10449.342    246.28612    246.28612    66381.247    66381.247    820.68983    820.68983 
Loop time of 34.9042 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.475 ns/day, 9.696 hours/ns, 28.650 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.111     | 34.111     | 34.111     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21491    | 0.21491    | 0.21491    |   0.0 |  0.62
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.49609    | 0.49609    | 0.49609    |   0.0 |  1.42
Other   |            | 0.08234    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  564090 ave 564090 max 564090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564090
Ave neighs/atom = 141.023
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
66468.4491269817

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0