# 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 = 0.000507116 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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   -10442.724   -10442.724   -10583.918   -10583.918       273.15       273.15    65200.001    65200.001    2313.0751    2313.0751 
    1000   -10285.345   -10285.345   -10435.395   -10435.395    290.28186    290.28186    66576.389    66576.389    131.58167    131.58167 
Loop time of 16.4179 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.263 ns/day, 4.561 hours/ns, 60.909 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.098     | 16.098     | 16.098     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072876   | 0.072876   | 0.072876   |   0.0 |  0.44
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.22599    | 0.22599    | 0.22599    |   0.0 |  1.38
Other   |            | 0.02108    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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   -10285.345   -10285.345   -10435.395   -10435.395    290.28186    290.28186    66576.389    66576.389    131.58167    131.58167 
    2000   -10301.534   -10301.534   -10439.921   -10439.921    267.71855    267.71855    66526.746    66526.746    169.04693    169.04693 
Loop time of 15.8589 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.448 ns/day, 4.405 hours/ns, 63.056 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.555     | 15.555     | 15.555     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094933   | 0.094933   | 0.094933   |   0.0 |  0.60
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.18689    | 0.18689    | 0.18689    |   0.0 |  1.18
Other   |            | 0.02156    |            |       |  0.14

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:  564852 ave 564852 max 564852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564852
Ave neighs/atom = 141.213
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   -10301.534   -10301.534   -10439.921   -10439.921    267.71855    267.71855    66526.746    66526.746    169.04693    169.04693 
    3000   -10291.273   -10291.273   -10433.249   -10433.249      274.662      274.662     66578.36     66578.36    342.82027    342.82027 
Loop time of 16.5099 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.233 ns/day, 4.586 hours/ns, 60.570 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.188     | 16.188     | 16.188     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053469   | 0.053469   | 0.053469   |   0.0 |  0.32
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.24679    | 0.24679    | 0.24679    |   0.0 |  1.49
Other   |            | 0.02117    |            |       |  0.13

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:  564880 ave 564880 max 564880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564880
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 = 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   -10291.273   -10291.273   -10433.249   -10433.249      274.662      274.662     66578.36     66578.36    342.82027    342.82027 
    4000   -10299.207   -10299.207   -10437.143   -10437.143    266.84749    266.84749    66489.508    66489.508    995.82588    995.82588 
Loop time of 16.7189 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.168 ns/day, 4.644 hours/ns, 59.813 timesteps/s
74.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.45      | 16.45      | 16.45      |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052835   | 0.052835   | 0.052835   |   0.0 |  0.32
Output  | 7.391e-05  | 7.391e-05  | 7.391e-05  |   0.0 |  0.00
Modify  | 0.19521    | 0.19521    | 0.19521    |   0.0 |  1.17
Other   |            | 0.02113    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8177 ave 8177 max 8177 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:  565218 ave 565218 max 565218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565218
Ave neighs/atom = 141.304
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) = 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   -10299.207   -10299.207   -10437.143   -10437.143    266.84749    266.84749    66489.508    66489.508    995.82588    995.82588 
    5000   -10291.839   -10291.839   -10437.417   -10437.417    281.63097    281.63097    66513.297    66513.297    740.24008    740.24008 
Loop time of 14.0195 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.163 ns/day, 3.894 hours/ns, 71.329 timesteps/s
88.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.742     | 13.742     | 13.742     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053253   | 0.053253   | 0.053253   |   0.0 |  0.38
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.20321    | 0.20321    | 0.20321    |   0.0 |  1.45
Other   |            | 0.02122    |            |       |  0.15

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:  565590 ave 565590 max 565590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565590
Ave neighs/atom = 141.398
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 = 276.673966222394, Press = -53.1734947678865
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   -10291.839   -10291.839   -10437.417   -10437.417    281.63097    281.63097    66513.297    66513.297    740.24008    740.24008 
    6000   -10298.403   -10298.403   -10435.423   -10435.423    265.07434    265.07434     66533.85     66533.85    542.26367    542.26367 
Loop time of 25.0702 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.446 ns/day, 6.964 hours/ns, 39.888 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    | 24.523     | 24.523     | 24.523     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.114      | 0.114      | 0.114      |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39166    | 0.39166    | 0.39166    |   0.0 |  1.56
Other   |            | 0.04147    |            |       |  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:  565100 ave 565100 max 565100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565100
Ave neighs/atom = 141.275
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 = 272.935489277819, Press = 5.16087146457726
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   -10298.403   -10298.403   -10435.423   -10435.423    265.07434    265.07434     66533.85     66533.85    542.26367    542.26367 
    7000   -10294.245   -10294.245   -10434.649   -10434.649    271.62215    271.62215    66519.041    66519.041    862.43519    862.43519 
Loop time of 25.0007 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.456 ns/day, 6.945 hours/ns, 39.999 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.564     | 24.564     | 24.564     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073277   | 0.073277   | 0.073277   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34198    | 0.34198    | 0.34198    |   0.0 |  1.37
Other   |            | 0.02144    |            |       |  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:  565218 ave 565218 max 565218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565218
Ave neighs/atom = 141.304
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 = 273.31319967979, Press = 1.76781470094751
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   -10294.245   -10294.245   -10434.649   -10434.649    271.62215    271.62215    66519.041    66519.041    862.43519    862.43519 
    8000   -10294.872   -10294.872   -10435.412   -10435.412    271.88259    271.88259    66479.428    66479.428    1193.1589    1193.1589 
Loop time of 25.0599 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.448 ns/day, 6.961 hours/ns, 39.904 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    | 24.51      | 24.51      | 24.51      |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073241   | 0.073241   | 0.073241   |   0.0 |  0.29
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.45572    | 0.45572    | 0.45572    |   0.0 |  1.82
Other   |            | 0.02134    |            |       |  0.09

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:  565356 ave 565356 max 565356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565356
Ave neighs/atom = 141.339
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 = 273.116861019894, Press = 9.45028551952208
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   -10294.872   -10294.872   -10435.412   -10435.412    271.88259    271.88259    66479.428    66479.428    1193.1589    1193.1589 
    9000   -10297.165   -10297.165   -10436.474   -10436.474    269.50231    269.50231    66521.263    66521.263    659.80418    659.80418 
Loop time of 25.2806 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.418 ns/day, 7.022 hours/ns, 39.556 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    | 24.813     | 24.813     | 24.813     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093716   | 0.093716   | 0.093716   |   0.0 |  0.37
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.31246    | 0.31246    | 0.31246    |   0.0 |  1.24
Other   |            | 0.06156    |            |       |  0.24

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:  565414 ave 565414 max 565414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565414
Ave neighs/atom = 141.353
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 = 272.919606632037, Press = 9.09894902781917
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   -10297.165   -10297.165   -10436.474   -10436.474    269.50231    269.50231    66521.263    66521.263    659.80418    659.80418 
   10000   -10292.169   -10292.169   -10434.977   -10434.977    276.27244    276.27244    66606.815    66606.815   -127.49657   -127.49657 
Loop time of 25.177 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.432 ns/day, 6.994 hours/ns, 39.719 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    | 24.771     | 24.771     | 24.771     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13404    | 0.13404    | 0.13404    |   0.0 |  0.53
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.23073    | 0.23073    | 0.23073    |   0.0 |  0.92
Other   |            | 0.04155    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 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:  565310 ave 565310 max 565310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565310
Ave neighs/atom = 141.327
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 = 272.697559166639, Press = 4.90231960950474
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   -10292.169   -10292.169   -10434.977   -10434.977    276.27244    276.27244    66606.815    66606.815   -127.49657   -127.49657 
   11000   -10295.568   -10295.568   -10438.615   -10438.615    276.73334    276.73334     66639.89     66639.89   -937.61147   -937.61147 
Loop time of 25.0692 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.446 ns/day, 6.964 hours/ns, 39.890 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    | 24.485     | 24.485     | 24.485     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093862   | 0.093862   | 0.093862   |   0.0 |  0.37
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.4292     | 0.4292     | 0.4292     |   0.0 |  1.71
Other   |            | 0.06133    |            |       |  0.24

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:  565092 ave 565092 max 565092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565092
Ave neighs/atom = 141.273
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 = 272.836814085945, Press = 1.75604354290928
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   -10295.568   -10295.568   -10438.615   -10438.615    276.73334    276.73334     66639.89     66639.89   -937.61147   -937.61147 
   12000   -10299.111   -10299.111   -10439.206   -10439.206     271.0244     271.0244    66585.221    66585.221   -431.48756   -431.48756 
Loop time of 24.9997 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.456 ns/day, 6.944 hours/ns, 40.001 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    | 24.555     | 24.555     | 24.555     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073214   | 0.073214   | 0.073214   |   0.0 |  0.29
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.33045    | 0.33045    | 0.33045    |   0.0 |  1.32
Other   |            | 0.0414     |            |       |  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:  564532 ave 564532 max 564532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564532
Ave neighs/atom = 141.133
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 = 273.038408903385, Press = -1.31624045142712
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   -10299.111   -10299.111   -10439.206   -10439.206     271.0244     271.0244    66585.221    66585.221   -431.48756   -431.48756 
   13000   -10292.871   -10292.871    -10435.39    -10435.39    275.71212    275.71212    66623.547    66623.547   -421.72426   -421.72426 
Loop time of 25.1699 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.433 ns/day, 6.992 hours/ns, 39.730 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    | 24.632     | 24.632     | 24.632     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09408    | 0.09408    | 0.09408    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36192    | 0.36192    | 0.36192    |   0.0 |  1.44
Other   |            | 0.08141    |            |       |  0.32

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:  564632 ave 564632 max 564632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564632
Ave neighs/atom = 141.158
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 = 272.935135877082, Press = -0.447111371489425
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   -10292.871   -10292.871    -10435.39    -10435.39    275.71212    275.71212    66623.547    66623.547   -421.72426   -421.72426 
   14000   -10299.329   -10299.329   -10437.561   -10437.561    267.41984    267.41984    66601.646    66601.646   -443.26841   -443.26841 
Loop time of 24.5973 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.513 ns/day, 6.833 hours/ns, 40.655 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.152     | 24.152     | 24.152     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11348    | 0.11348    | 0.11348    |   0.0 |  0.46
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.29078    | 0.29078    | 0.29078    |   0.0 |  1.18
Other   |            | 0.04131    |            |       |  0.17

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:  564956 ave 564956 max 564956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564956
Ave neighs/atom = 141.239
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 = 272.878319299817, Press = 0.0801217542925342
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   -10299.329   -10299.329   -10437.561   -10437.561    267.41984    267.41984    66601.646    66601.646   -443.26841   -443.26841 
   15000   -10292.695   -10292.695    -10435.97    -10435.97    277.17548    277.17548    66645.185    66645.185   -684.04628   -684.04628 
Loop time of 24.7193 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.495 ns/day, 6.866 hours/ns, 40.454 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.293     | 24.293     | 24.293     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11354    | 0.11354    | 0.11354    |   0.0 |  0.46
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25162    | 0.25162    | 0.25162    |   0.0 |  1.02
Other   |            | 0.06143    |            |       |  0.25

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:  564900 ave 564900 max 564900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564900
Ave neighs/atom = 141.225
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 = 272.880604791063, Press = -0.248959645438924
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   -10292.695   -10292.695    -10435.97    -10435.97    277.17548    277.17548    66645.185    66645.185   -684.04628   -684.04628 
   16000   -10297.052   -10297.052    -10435.69    -10435.69    268.20332    268.20332    66681.486    66681.486   -1159.2865   -1159.2865 
Loop time of 25.1522 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.435 ns/day, 6.987 hours/ns, 39.758 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    | 24.746     | 24.746     | 24.746     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053503   | 0.053503   | 0.053503   |   0.0 |  0.21
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29082    | 0.29082    | 0.29082    |   0.0 |  1.16
Other   |            | 0.06142    |            |       |  0.24

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:  564846 ave 564846 max 564846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564846
Ave neighs/atom = 141.212
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 = 272.961363682806, Press = -2.3363047569112
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   -10297.052   -10297.052    -10435.69    -10435.69    268.20332    268.20332    66681.486    66681.486   -1159.2865   -1159.2865 
   17000    -10300.03    -10300.03   -10437.952   -10437.952    266.82002    266.82002    66638.363    66638.363   -834.35664   -834.35664 
Loop time of 20.8463 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.145 ns/day, 5.791 hours/ns, 47.970 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.481     | 20.481     | 20.481     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092851   | 0.092851   | 0.092851   |   0.0 |  0.45
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.23083    | 0.23083    | 0.23083    |   0.0 |  1.11
Other   |            | 0.04167    |            |       |  0.20

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:  564780 ave 564780 max 564780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564780
Ave neighs/atom = 141.195
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 = 272.977893115841, Press = -0.562938572150269
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    -10300.03    -10300.03   -10437.952   -10437.952    266.82002    266.82002    66638.363    66638.363   -834.35664   -834.35664 
   18000   -10292.743   -10292.743   -10435.123   -10435.123    275.44427    275.44427    66639.093    66639.093   -546.06391   -546.06391 
Loop time of 20.2557 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.265 ns/day, 5.627 hours/ns, 49.369 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.862     | 19.862     | 19.862     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11394    | 0.11394    | 0.11394    |   0.0 |  0.56
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25782    | 0.25782    | 0.25782    |   0.0 |  1.27
Other   |            | 0.02199    |            |       |  0.11

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:  564868 ave 564868 max 564868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564868
Ave neighs/atom = 141.217
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 = 272.922766658055, Press = -0.93607101379298
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   -10292.743   -10292.743   -10435.123   -10435.123    275.44427    275.44427    66639.093    66639.093   -546.06391   -546.06391 
   19000   -10298.994   -10298.994   -10436.927   -10436.927    266.84081    266.84081    66598.962    66598.962   -356.03628   -356.03628 
Loop time of 26.6994 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.236 ns/day, 7.416 hours/ns, 37.454 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.243     | 26.243     | 26.243     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12395    | 0.12395    | 0.12395    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29068    | 0.29068    | 0.29068    |   0.0 |  1.09
Other   |            | 0.0413     |            |       |  0.15

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:  564886 ave 564886 max 564886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564886
Ave neighs/atom = 141.221
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 = 272.907066481614, Press = -0.951597274799614
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   -10298.994   -10298.994   -10436.927   -10436.927    266.84081    266.84081    66598.962    66598.962   -356.03628   -356.03628 
   20000   -10293.358   -10293.358   -10435.707   -10435.707    275.38342    275.38342    66632.441    66632.441   -582.98688   -582.98688 
Loop time of 26.1525 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.304 ns/day, 7.265 hours/ns, 38.237 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.666     | 25.666     | 25.666     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11412    | 0.11412    | 0.11412    |   0.0 |  0.44
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.35095    | 0.35095    | 0.35095    |   0.0 |  1.34
Other   |            | 0.02137    |            |       |  0.08

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:  564958 ave 564958 max 564958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564958
Ave neighs/atom = 141.239
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 = 272.809438390048, Press = -0.0865557530151013
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   -10293.358   -10293.358   -10435.707   -10435.707    275.38342    275.38342    66632.441    66632.441   -582.98688   -582.98688 
   21000   -10295.326   -10295.326   -10437.331   -10437.331    274.71743    274.71743    66636.694    66636.694   -825.12624   -825.12624 
Loop time of 25.6862 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.364 ns/day, 7.135 hours/ns, 38.931 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.138     | 25.138     | 25.138     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15384    | 0.15384    | 0.15384    |   0.0 |  0.60
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37311    | 0.37311    | 0.37311    |   0.0 |  1.45
Other   |            | 0.02138    |            |       |  0.08

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:  564688 ave 564688 max 564688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564688
Ave neighs/atom = 141.172
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 = 272.842730159928, Press = -1.41152942835669
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   -10295.326   -10295.326   -10437.331   -10437.331    274.71743    274.71743    66636.694    66636.694   -825.12624   -825.12624 
   22000   -10295.232   -10295.232   -10437.727   -10437.727    275.66556    275.66556    66616.568    66616.568   -609.86395   -609.86395 
Loop time of 24.6464 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.506 ns/day, 6.846 hours/ns, 40.574 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.088     | 24.088     | 24.088     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093862   | 0.093862   | 0.093862   |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44292    | 0.44292    | 0.44292    |   0.0 |  1.80
Other   |            | 0.02179    |            |       |  0.09

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:  564696 ave 564696 max 564696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564696
Ave neighs/atom = 141.174
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 = 272.959686162125, Press = -2.8679235945575
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   -10295.232   -10295.232   -10437.727   -10437.727    275.66556    275.66556    66616.568    66616.568   -609.86395   -609.86395 
   23000   -10296.838   -10296.838   -10434.945   -10434.945    267.17781    267.17781    66532.058    66532.058    696.36282    696.36282 
Loop time of 31.7854 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.718 ns/day, 8.829 hours/ns, 31.461 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    | 31.125     | 31.125     | 31.125     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22428    | 0.22428    | 0.22428    |   0.0 |  0.71
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39471    | 0.39471    | 0.39471    |   0.0 |  1.24
Other   |            | 0.04156    |            |       |  0.13

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:  564712 ave 564712 max 564712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564712
Ave neighs/atom = 141.178
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 = 273.042609248991, Press = -1.75628130703598
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   -10296.838   -10296.838   -10434.945   -10434.945    267.17781    267.17781    66532.058    66532.058    696.36282    696.36282 
   24000     -10294.6     -10294.6   -10437.503   -10437.503    276.45508    276.45508    66530.006    66530.006    561.39775    561.39775 
Loop time of 32.4047 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.666 ns/day, 9.001 hours/ns, 30.860 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.676     | 31.676     | 31.676     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21453    | 0.21453    | 0.21453    |   0.0 |  0.66
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.49264    | 0.49264    | 0.49264    |   0.0 |  1.52
Other   |            | 0.02189    |            |       |  0.07

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:  565506 ave 565506 max 565506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565506
Ave neighs/atom = 141.376
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 = 273.092309981617, Press = -0.595330358858885
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     -10294.6     -10294.6   -10437.503   -10437.503    276.45508    276.45508    66530.006    66530.006    561.39775    561.39775 
   25000   -10298.896   -10298.896   -10440.488   -10440.488    273.91804    273.91804     66592.22     66592.22   -591.90803   -591.90803 
Loop time of 32.7056 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.642 ns/day, 9.085 hours/ns, 30.576 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.045     | 32.045     | 32.045     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17442    | 0.17442    | 0.17442    |   0.0 |  0.53
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.44433    | 0.44433    | 0.44433    |   0.0 |  1.36
Other   |            | 0.0419     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  564934 ave 564934 max 564934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564934
Ave neighs/atom = 141.233
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 = 273.053636091303, Press = 0.380596962928682
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   -10298.896   -10298.896   -10440.488   -10440.488    273.91804    273.91804     66592.22     66592.22   -591.90803   -591.90803 
   26000   -10294.688   -10294.688   -10434.918   -10434.918    271.28545    271.28545    66629.608    66629.608   -460.47764   -460.47764 
Loop time of 32.8998 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.626 ns/day, 9.139 hours/ns, 30.395 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    | 32.232     | 32.232     | 32.232     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19275    | 0.19275    | 0.19275    |   0.0 |  0.59
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41377    | 0.41377    | 0.41377    |   0.0 |  1.26
Other   |            | 0.06149    |            |       |  0.19

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:  564412 ave 564412 max 564412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564412
Ave neighs/atom = 141.103
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 = 273.039898795419, Press = -0.530484253160403
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   -10294.688   -10294.688   -10434.918   -10434.918    271.28545    271.28545    66629.608    66629.608   -460.47764   -460.47764 
   27000   -10297.488   -10297.488   -10436.902   -10436.902    269.70459    269.70459    66596.233    66596.233   -331.91939   -331.91939 
Loop time of 33.6336 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.569 ns/day, 9.343 hours/ns, 29.732 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    | 32.944     | 32.944     | 32.944     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23484    | 0.23484    | 0.23484    |   0.0 |  0.70
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.39329    | 0.39329    | 0.39329    |   0.0 |  1.17
Other   |            | 0.06187    |            |       |  0.18

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:  564734 ave 564734 max 564734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564734
Ave neighs/atom = 141.184
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 = 272.969050545534, Press = -0.423424017648831
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   -10297.488   -10297.488   -10436.902   -10436.902    269.70459    269.70459    66596.233    66596.233   -331.91939   -331.91939 
   28000   -10297.386   -10297.386   -10437.172   -10437.172    270.42421    270.42421    66562.399    66562.399    84.555759    84.555759 
Loop time of 32.5026 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.658 ns/day, 9.029 hours/ns, 30.767 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.912     | 31.912     | 31.912     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13461    | 0.13461    | 0.13461    |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41369    | 0.41369    | 0.41369    |   0.0 |  1.27
Other   |            | 0.04181    |            |       |  0.13

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:  564780 ave 564780 max 564780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564780
Ave neighs/atom = 141.195
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 = 272.990793120213, Press = -0.805759080098754
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   -10297.386   -10297.386   -10437.172   -10437.172    270.42421    270.42421    66562.399    66562.399    84.555759    84.555759 
   29000   -10294.245   -10294.245   -10436.374   -10436.374    274.95731    274.95731    66573.877    66573.877    99.677757    99.677757 
Loop time of 36.8799 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.343 ns/day, 10.244 hours/ns, 27.115 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.123     | 36.123     | 36.123     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.135      | 0.135      | 0.135      |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.56002    | 0.56002    | 0.56002    |   0.0 |  1.52
Other   |            | 0.06191    |            |       |  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:  565094 ave 565094 max 565094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565094
Ave neighs/atom = 141.274
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 = 273.020944047255, Press = -0.836223666329134
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   -10294.245   -10294.245   -10436.374   -10436.374    274.95731    274.95731    66573.877    66573.877    99.677757    99.677757 
   30000   -10295.485   -10295.485   -10436.496   -10436.496    272.79608    272.79608    66462.786    66462.786    1336.9446    1336.9446 
Loop time of 35.756 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.416 ns/day, 9.932 hours/ns, 27.967 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.103     | 35.103     | 35.103     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17497    | 0.17497    | 0.17497    |   0.0 |  0.49
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4162     | 0.4162     | 0.4162     |   0.0 |  1.16
Other   |            | 0.06203    |            |       |  0.17

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:  565074 ave 565074 max 565074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565074
Ave neighs/atom = 141.268
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 = 273.059701427364, Press = -1.73929340135652
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   -10295.485   -10295.485   -10436.496   -10436.496    272.79608    272.79608    66462.786    66462.786    1336.9446    1336.9446 
   31000    -10298.98    -10298.98    -10438.17    -10438.17    269.27109    269.27109     66482.83     66482.83    847.45077    847.45077 
Loop time of 35.8466 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.410 ns/day, 9.957 hours/ns, 27.897 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.064     | 35.064     | 35.064     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23484    | 0.23484    | 0.23484    |   0.0 |  0.66
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.51293    | 0.51293    | 0.51293    |   0.0 |  1.43
Other   |            | 0.03494    |            |       |  0.10

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:  565372 ave 565372 max 565372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565372
Ave neighs/atom = 141.343
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 = 273.00015035075, Press = -0.602074067997795
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    -10298.98    -10298.98    -10438.17    -10438.17    269.27109    269.27109     66482.83     66482.83    847.45077    847.45077 
   32000   -10294.017   -10294.017   -10433.631   -10433.631    270.09304    270.09304    66527.124    66527.124     777.3018     777.3018 
Loop time of 36.031 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.398 ns/day, 10.009 hours/ns, 27.754 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.279     | 35.279     | 35.279     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21501    | 0.21501    | 0.21501    |   0.0 |  0.60
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49504    | 0.49504    | 0.49504    |   0.0 |  1.37
Other   |            | 0.04189    |            |       |  0.12

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:  565020 ave 565020 max 565020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565020
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 = 272.966560879976, Press = -0.295650543612487
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 
   32000   -10294.017   -10294.017   -10433.631   -10433.631    270.09304    270.09304    66527.124    66527.124     777.3018     777.3018 
   33000   -10295.556   -10295.556   -10436.332   -10436.332    272.34083    272.34083    66493.435    66493.435    968.79272    968.79272 
Loop time of 33.7595 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.559 ns/day, 9.378 hours/ns, 29.621 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    | 33.108     | 33.108     | 33.108     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085289   | 0.085289   | 0.085289   |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48386    | 0.48386    | 0.48386    |   0.0 |  1.43
Other   |            | 0.08206    |            |       |  0.24

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:  565108 ave 565108 max 565108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565108
Ave neighs/atom = 141.277
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 = 272.943268976675, Press = 0.415130478597067
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 
   33000   -10295.556   -10295.556   -10436.332   -10436.332    272.34083    272.34083    66493.435    66493.435    968.79272    968.79272 
   34000   -10294.009   -10294.009   -10436.381   -10436.381    275.42995    275.42995    66528.873    66528.873    621.92112    621.92112 
Loop time of 34.5028 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.504 ns/day, 9.584 hours/ns, 28.983 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.651     | 33.651     | 33.651     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19468    | 0.19468    | 0.19468    |   0.0 |  0.56
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.59543    | 0.59543    | 0.59543    |   0.0 |  1.73
Other   |            | 0.06192    |            |       |  0.18

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:  565312 ave 565312 max 565312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565312
Ave neighs/atom = 141.328
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 = 272.964755305648, Press = 0.82911795455482
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 
   34000   -10294.009   -10294.009   -10436.381   -10436.381    275.42995    275.42995    66528.873    66528.873    621.92112    621.92112 
   35000   -10299.717   -10299.717   -10440.584   -10440.584    272.51682    272.51682    66576.361    66576.361   -440.02497   -440.02497 
Loop time of 32.5398 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.655 ns/day, 9.039 hours/ns, 30.732 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.804     | 31.804     | 31.804     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15486    | 0.15486    | 0.15486    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50066    | 0.50066    | 0.50066    |   0.0 |  1.54
Other   |            | 0.07998    |            |       |  0.25

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:  565182 ave 565182 max 565182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565182
Ave neighs/atom = 141.296
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 = 272.913784193673, Press = 0.220303837891928
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 
   35000   -10299.717   -10299.717   -10440.584   -10440.584    272.51682    272.51682    66576.361    66576.361   -440.02497   -440.02497 
   36000   -10295.988   -10295.988   -10436.677   -10436.677    272.17176    272.17176    66616.464    66616.464   -508.64113   -508.64113 
Loop time of 31.6332 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.731 ns/day, 8.787 hours/ns, 31.612 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.882     | 30.882     | 30.882     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094888   | 0.094888   | 0.094888   |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.57465    | 0.57465    | 0.57465    |   0.0 |  1.82
Other   |            | 0.08192    |            |       |  0.26

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:  564734 ave 564734 max 564734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564734
Ave neighs/atom = 141.184
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 = 272.941028587615, Press = -0.309228075487527
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 
   36000   -10295.988   -10295.988   -10436.677   -10436.677    272.17176    272.17176    66616.464    66616.464   -508.64113   -508.64113 
   37000   -10292.548   -10292.548   -10435.269   -10435.269    276.10387    276.10387    66603.666    66603.666   -167.63201   -167.63201 
Loop time of 30.9796 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.789 ns/day, 8.605 hours/ns, 32.279 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    | 30.287     | 30.287     | 30.287     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13538    | 0.13538    | 0.13538    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53497    | 0.53497    | 0.53497    |   0.0 |  1.73
Other   |            | 0.02193    |            |       |  0.07

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:  564630 ave 564630 max 564630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564630
Ave neighs/atom = 141.157
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
66575.2565909164

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0