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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.639087498188019*${_u_distance}
variable latticeconst_converted equal 3.639087498188019*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63908749818802
Lattice spacing in x,y,z = 3.63909 3.63909 3.63909
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000481129 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MendelevKramerBecker_2008_Cu__MO_945691923444_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48192.2822398585    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.2822398585/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.2822398585/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.2822398585/(1*1*${_u_distance})
variable      V0_metal equal 48192.2822398585/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48192.2822398585*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48192.2822398585 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12980.932   -12980.932   -13132.465   -13132.465       293.15       293.15    48192.282    48192.282    3358.4683    3358.4683 
    1000   -12818.327   -12818.327   -12973.308   -12973.308    299.82106    299.82106    48703.257    48703.257   -1032.3908   -1032.3908 
Loop time of 30.1532 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.865 ns/day, 8.376 hours/ns, 33.164 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    | 29.694     | 29.694     | 29.694     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13379    | 0.13379    | 0.13379    |   0.0 |  0.44
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.30418    | 0.30418    | 0.30418    |   0.0 |  1.01
Other   |            | 0.02163    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12818.327   -12818.327   -12973.308   -12973.308    299.82106    299.82106    48703.257    48703.257   -1032.3908   -1032.3908 
    2000    -12830.57    -12830.57   -12975.259   -12975.259    279.91169    279.91169    48635.492    48635.492    385.19777    385.19777 
Loop time of 33.6749 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.566 ns/day, 9.354 hours/ns, 29.696 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    | 33.163     | 33.163     | 33.163     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094173   | 0.094173   | 0.094173   |   0.0 |  0.28
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.38555    | 0.38555    | 0.38555    |   0.0 |  1.14
Other   |            | 0.03174    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708950 ave 708950 max 708950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708950
Ave neighs/atom = 177.238
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -12830.57    -12830.57   -12975.259   -12975.259    279.91169    279.91169    48635.492    48635.492    385.19777    385.19777 
    3000   -12824.452   -12824.452   -12973.323   -12973.323    287.99999    287.99999    48604.386    48604.386     1455.307     1455.307 
Loop time of 34.054 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.537 ns/day, 9.459 hours/ns, 29.365 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    | 33.543     | 33.543     | 33.543     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1148     | 0.1148     | 0.1148     |   0.0 |  0.34
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.35469    | 0.35469    | 0.35469    |   0.0 |  1.04
Other   |            | 0.04178    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  709258 ave 709258 max 709258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709258
Ave neighs/atom = 177.315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12824.452   -12824.452   -12973.323   -12973.323    287.99999    287.99999    48604.386    48604.386     1455.307     1455.307 
    4000   -12827.356   -12827.356   -12981.748   -12981.748    298.68097    298.68097    48676.071    48676.071    -1121.566    -1121.566 
Loop time of 37.1744 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.324 ns/day, 10.326 hours/ns, 26.900 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.603     | 36.603     | 36.603     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15906    | 0.15906    | 0.15906    |   0.0 |  0.43
Output  | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 |   0.0 |  0.00
Modify  | 0.37024    | 0.37024    | 0.37024    |   0.0 |  1.00
Other   |            | 0.04174    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  709506 ave 709506 max 709506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709506
Ave neighs/atom = 177.376
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12827.356   -12827.356   -12981.748   -12981.748    298.68097    298.68097    48676.071    48676.071    -1121.566    -1121.566 
    5000   -12828.069   -12828.069   -12981.738   -12981.738    297.28437    297.28437    48661.094    48661.094   -368.17032   -368.17032 
Loop time of 40.8336 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.116 ns/day, 11.343 hours/ns, 24.490 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    | 40.095     | 40.095     | 40.095     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15452    | 0.15452    | 0.15452    |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.56219    | 0.56219    | 0.56219    |   0.0 |  1.38
Other   |            | 0.02183    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708772 ave 708772 max 708772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708772
Ave neighs/atom = 177.193
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 = 289.35338571158, Press = 704.122305901983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12828.069   -12828.069   -12981.738   -12981.738    297.28437    297.28437    48661.094    48661.094   -368.17032   -368.17032 
    6000   -12824.042   -12824.042    -12978.07    -12978.07    297.97679    297.97679    48681.159    48681.159    -954.5465    -954.5465 
Loop time of 41.2619 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.094 ns/day, 11.462 hours/ns, 24.235 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.53      | 40.53      | 40.53      |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16679    | 0.16679    | 0.16679    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48234    | 0.48234    | 0.48234    |   0.0 |  1.17
Other   |            | 0.08228    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  709138 ave 709138 max 709138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709138
Ave neighs/atom = 177.285
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.614243615004, Press = 7.91940656876604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12824.042   -12824.042    -12978.07    -12978.07    297.97679    297.97679    48681.159    48681.159    -954.5465    -954.5465 
    7000   -12829.155   -12829.155   -12978.924   -12978.924    289.73809    289.73809    48588.532    48588.532    1576.1076    1576.1076 
Loop time of 46.7072 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.850 ns/day, 12.974 hours/ns, 21.410 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.847     | 45.847     | 45.847     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15521    | 0.15521    | 0.15521    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.62342    | 0.62342    | 0.62342    |   0.0 |  1.33
Other   |            | 0.08199    |            |       |  0.18

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:  708606 ave 708606 max 708606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708606
Ave neighs/atom = 177.151
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.987727885487, Press = 19.3529209232943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12829.155   -12829.155   -12978.924   -12978.924    289.73809    289.73809    48588.532    48588.532    1576.1076    1576.1076 
    8000   -12825.184   -12825.184   -12976.249   -12976.249    292.24727    292.24727     48674.46     48674.46   -718.23741   -718.23741 
Loop time of 46.6182 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.853 ns/day, 12.949 hours/ns, 21.451 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.807     | 45.807     | 45.807     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13504    | 0.13504    | 0.13504    |   0.0 |  0.29
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.57343    | 0.57343    | 0.57343    |   0.0 |  1.23
Other   |            | 0.1022     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  709682 ave 709682 max 709682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709682
Ave neighs/atom = 177.421
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.903868535569, Press = -5.48510862080757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12825.184   -12825.184   -12976.249   -12976.249    292.24727    292.24727     48674.46     48674.46   -718.23741   -718.23741 
    9000   -12829.161   -12829.161   -12980.672   -12980.672    293.10859    293.10859    48670.357    48670.357   -974.20732   -974.20732 
Loop time of 45.3191 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.906 ns/day, 12.589 hours/ns, 22.066 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.649     | 44.649     | 44.649     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21561    | 0.21561    | 0.21561    |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43239    | 0.43239    | 0.43239    |   0.0 |  0.95
Other   |            | 0.02188    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708654 ave 708654 max 708654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708654
Ave neighs/atom = 177.163
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 = 292.663159060749, Press = 8.30104825635456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12829.161   -12829.161   -12980.672   -12980.672    293.10859    293.10859    48670.357    48670.357   -974.20732   -974.20732 
   10000   -12824.167   -12824.167   -12977.312   -12977.312    296.26927    296.26927    48653.994    48653.994   -129.42761   -129.42761 
Loop time of 46.2946 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.866 ns/day, 12.860 hours/ns, 21.601 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.745     | 45.745     | 45.745     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13538    | 0.13538    | 0.13538    |   0.0 |  0.29
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.37233    | 0.37233    | 0.37233    |   0.0 |  0.80
Other   |            | 0.04164    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708864 ave 708864 max 708864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708864
Ave neighs/atom = 177.216
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.72804181486, Press = 11.0823765502765
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12824.167   -12824.167   -12977.312   -12977.312    296.26927    296.26927    48653.994    48653.994   -129.42761   -129.42761 
   11000    -12829.67    -12829.67   -12979.984   -12979.984    290.79307    290.79307    48591.451    48591.451    1496.4979    1496.4979 
Loop time of 47.0854 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.835 ns/day, 13.079 hours/ns, 21.238 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.258     | 46.258     | 46.258     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17479    | 0.17479    | 0.17479    |   0.0 |  0.37
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.59072    | 0.59072    | 0.59072    |   0.0 |  1.25
Other   |            | 0.06186    |            |       |  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:  709104 ave 709104 max 709104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709104
Ave neighs/atom = 177.276
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.794590257463, Press = -1.40913304841025
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -12829.67    -12829.67   -12979.984   -12979.984    290.79307    290.79307    48591.451    48591.451    1496.4979    1496.4979 
   12000   -12823.578   -12823.578   -12974.279   -12974.279    291.54021    291.54021     48680.86     48680.86   -844.08271   -844.08271 
Loop time of 46.2611 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.868 ns/day, 12.850 hours/ns, 21.616 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.514     | 45.514     | 45.514     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11437    | 0.11437    | 0.11437    |   0.0 |  0.25
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.57055    | 0.57055    | 0.57055    |   0.0 |  1.23
Other   |            | 0.06173    |            |       |  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:  709346 ave 709346 max 709346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709346
Ave neighs/atom = 177.337
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.710776254471, Press = 3.31866169938346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12823.578   -12823.578   -12974.279   -12974.279    291.54021    291.54021     48680.86     48680.86   -844.08271   -844.08271 
   13000   -12829.173   -12829.173   -12979.995   -12979.995    291.77556    291.77556    48650.663    48650.663   -175.63218   -175.63218 
Loop time of 45.8925 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.883 ns/day, 12.748 hours/ns, 21.790 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.019     | 45.019     | 45.019     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22953    | 0.22953    | 0.22953    |   0.0 |  0.50
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.58176    | 0.58176    | 0.58176    |   0.0 |  1.27
Other   |            | 0.06192    |            |       |  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:  708740 ave 708740 max 708740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708740
Ave neighs/atom = 177.185
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.711647655663, Press = 2.55248783695581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12829.173   -12829.173   -12979.995   -12979.995    291.77556    291.77556    48650.663    48650.663   -175.63218   -175.63218 
   14000   -12827.734   -12827.734   -12975.402   -12975.402    285.67354    285.67354    48653.421    48653.421    33.378107    33.378107 
Loop time of 43.9226 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.967 ns/day, 12.201 hours/ns, 22.767 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.073     | 43.073     | 43.073     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19499    | 0.19499    | 0.19499    |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.59202    | 0.59202    | 0.59202    |   0.0 |  1.35
Other   |            | 0.06228    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708962 ave 708962 max 708962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708962
Ave neighs/atom = 177.24
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.70820461098, Press = -1.78323863765277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12827.734   -12827.734   -12975.402   -12975.402    285.67354    285.67354    48653.421    48653.421    33.378107    33.378107 
   15000   -12823.881   -12823.881       -12977       -12977    296.22028    296.22028    48757.873    48757.873   -3092.1299   -3092.1299 
Loop time of 43.1876 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.001 ns/day, 11.997 hours/ns, 23.155 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    | 42.619     | 42.619     | 42.619     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19467    | 0.19467    | 0.19467    |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29171    | 0.29171    | 0.29171    |   0.0 |  0.68
Other   |            | 0.082      |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  709414 ave 709414 max 709414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709414
Ave neighs/atom = 177.353
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 = 292.62273520776, Press = 3.82787763642263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12823.881   -12823.881       -12977       -12977    296.22028    296.22028    48757.873    48757.873   -3092.1299   -3092.1299 
   16000   -12832.284   -12832.284   -12980.384   -12980.384    286.50837    286.50837    48592.344    48592.344    1215.8112    1215.8112 
Loop time of 42.6775 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.024 ns/day, 11.855 hours/ns, 23.432 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    | 42.055     | 42.055     | 42.055     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18501    | 0.18501    | 0.18501    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37573    | 0.37573    | 0.37573    |   0.0 |  0.88
Other   |            | 0.06184    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708344 ave 708344 max 708344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708344
Ave neighs/atom = 177.086
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.600948937976, Press = 4.82889687387772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12832.284   -12832.284   -12980.384   -12980.384    286.50837    286.50837    48592.344    48592.344    1215.8112    1215.8112 
   17000    -12826.83    -12826.83   -12976.751   -12976.751    290.03416    290.03416    48637.324    48637.324    242.92138    242.92138 
Loop time of 43.4289 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.989 ns/day, 12.064 hours/ns, 23.026 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.819     | 42.819     | 42.819     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094926   | 0.094926   | 0.094926   |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47236    | 0.47236    | 0.47236    |   0.0 |  1.09
Other   |            | 0.04292    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  709422 ave 709422 max 709422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709422
Ave neighs/atom = 177.356
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.613042240767, Press = 1.5516122173497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -12826.83    -12826.83   -12976.751   -12976.751    290.03416    290.03416    48637.324    48637.324    242.92138    242.92138 
   18000   -12827.514   -12827.514   -12978.217   -12978.217    291.54438    291.54438    48622.342    48622.342     666.3257     666.3257 
Loop time of 42.3784 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.039 ns/day, 11.772 hours/ns, 23.597 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    | 41.589     | 41.589     | 41.589     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1749     | 0.1749     | 0.1749     |   0.0 |  0.41
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.51271    | 0.51271    | 0.51271    |   0.0 |  1.21
Other   |            | 0.102      |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  709386 ave 709386 max 709386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709386
Ave neighs/atom = 177.346
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.698978060355, Press = 1.60669439367979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12827.514   -12827.514   -12978.217   -12978.217    291.54438    291.54438    48622.342    48622.342     666.3257     666.3257 
   19000    -12831.77    -12831.77   -12983.895   -12983.895    294.29616    294.29616    48655.294    48655.294   -808.67242   -808.67242 
Loop time of 42.2062 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.047 ns/day, 11.724 hours/ns, 23.693 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.541     | 41.541     | 41.541     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094928   | 0.094928   | 0.094928   |   0.0 |  0.22
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.54794    | 0.54794    | 0.54794    |   0.0 |  1.30
Other   |            | 0.02204    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  709282 ave 709282 max 709282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709282
Ave neighs/atom = 177.321
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.771601806049, Press = 2.04282661721483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -12831.77    -12831.77   -12983.895   -12983.895    294.29616    294.29616    48655.294    48655.294   -808.67242   -808.67242 
   20000   -12825.174   -12825.174   -12976.724   -12976.724    293.18317    293.18317    48682.097    48682.097   -1171.0335   -1171.0335 
Loop time of 42.6935 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.024 ns/day, 11.859 hours/ns, 23.423 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.861     | 41.861     | 41.861     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11515    | 0.11515    | 0.11515    |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.65516    | 0.65516    | 0.65516    |   0.0 |  1.53
Other   |            | 0.06223    |            |       |  0.15

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:  708608 ave 708608 max 708608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708608
Ave neighs/atom = 177.152
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 = 292.731613262637, Press = 2.96155712677107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12825.174   -12825.174   -12976.724   -12976.724    293.18317    293.18317    48682.097    48682.097   -1171.0335   -1171.0335 
   21000   -12823.333   -12823.333    -12978.32    -12978.32    299.83129    299.83129    48589.768    48589.768    1646.0718    1646.0718 
Loop time of 43.0752 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.006 ns/day, 11.965 hours/ns, 23.215 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.111     | 42.111     | 42.111     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20761    | 0.20761    | 0.20761    |   0.0 |  0.48
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.63501    | 0.63501    | 0.63501    |   0.0 |  1.47
Other   |            | 0.1221     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708768 ave 708768 max 708768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708768
Ave neighs/atom = 177.192
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.759593557721, Press = 4.82291979380799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12823.333   -12823.333    -12978.32    -12978.32    299.83129    299.83129    48589.768    48589.768    1646.0718    1646.0718 
   22000    -12825.57    -12825.57   -12977.626   -12977.626    294.16223    294.16223    48639.905    48639.905     335.9036     335.9036 
Loop time of 41.6069 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.077 ns/day, 11.557 hours/ns, 24.034 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.966     | 40.966     | 40.966     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12666    | 0.12666    | 0.12666    |   0.0 |  0.30
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.47197    | 0.47197    | 0.47197    |   0.0 |  1.13
Other   |            | 0.04192    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  709438 ave 709438 max 709438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709438
Ave neighs/atom = 177.359
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.931828043168, Press = -0.713246145064156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -12825.57    -12825.57   -12977.626   -12977.626    294.16223    294.16223    48639.905    48639.905     335.9036     335.9036 
   23000   -12823.852   -12823.852   -12976.922   -12976.922    296.12463    296.12463    48686.359    48686.359   -993.45998   -993.45998 
Loop time of 43.2645 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.997 ns/day, 12.018 hours/ns, 23.114 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.474     | 42.474     | 42.474     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1951     | 0.1951     | 0.1951     |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.53333    | 0.53333    | 0.53333    |   0.0 |  1.23
Other   |            | 0.06206    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  709272 ave 709272 max 709272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709272
Ave neighs/atom = 177.318
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.936903726361, Press = 1.71365094769161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12823.852   -12823.852   -12976.922   -12976.922    296.12463    296.12463    48686.359    48686.359   -993.45998   -993.45998 
   24000   -12827.565   -12827.565   -12979.309   -12979.309    293.55791    293.55791    48618.278    48618.278    649.97124    649.97124 
Loop time of 42.5499 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.031 ns/day, 11.819 hours/ns, 23.502 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.841     | 41.841     | 41.841     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18478    | 0.18478    | 0.18478    |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44109    | 0.44109    | 0.44109    |   0.0 |  1.04
Other   |            | 0.0825     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  708792 ave 708792 max 708792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708792
Ave neighs/atom = 177.198
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.009333177325, Press = 3.85708897212576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -12827.565   -12827.565   -12979.309   -12979.309    293.55791    293.55791    48618.278    48618.278    649.97124    649.97124 
   25000   -12821.769   -12821.769   -12974.036   -12974.036    294.57024    294.57024    48644.852    48644.852    277.24163    277.24163 
Loop time of 43.9024 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.968 ns/day, 12.195 hours/ns, 22.778 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.12      | 43.12      | 43.12      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17512    | 0.17512    | 0.17512    |   0.0 |  0.40
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.53485    | 0.53485    | 0.53485    |   0.0 |  1.22
Other   |            | 0.07219    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  709266 ave 709266 max 709266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709266
Ave neighs/atom = 177.316
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
48646.2602689717

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0