# 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 3.884858903288844*${_u_distance}
variable latticeconst_converted equal 3.884858903288844*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.88485890328884
Lattice spacing in x,y,z = 3.88486 3.88486 3.88486
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.8486 38.8486 38.8486)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000446081 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouZimmermanWong_2008_PdH__MO_114797992931_000
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58630.7905438033    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.7905438033/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.7905438033/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.7905438033/(1*1*${_u_distance})
variable      V0_metal equal 58630.7905438033/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58630.7905438033*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58630.7905438033 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 = 7.35
  ghost atom cutoff = 7.35
  binsize = 3.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.35
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -15490.14    -15490.14   -15641.673   -15641.673       293.15       293.15    58630.791    58630.791    2760.5798    2760.5798 
    1000   -15319.551   -15319.551   -15475.525   -15475.525    301.74275    301.74275     59359.32     59359.32   -1678.6755   -1678.6755 
Loop time of 18.3704 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.703 ns/day, 5.103 hours/ns, 54.435 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.972     | 17.972     | 17.972     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056757   | 0.056757   | 0.056757   |   0.0 |  0.31
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.30186    | 0.30186    | 0.30186    |   0.0 |  1.64
Other   |            | 0.03998    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15319.551   -15319.551   -15475.525   -15475.525    301.74275    301.74275     59359.32     59359.32   -1678.6755   -1678.6755 
    2000    -15337.67    -15337.67   -15484.321   -15484.321    283.70685    283.70685    59311.754    59311.754   -1184.3218   -1184.3218 
Loop time of 19.802 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.363 ns/day, 5.501 hours/ns, 50.500 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.389     | 19.389     | 19.389     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10072    | 0.10072    | 0.10072    |   0.0 |  0.51
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.29225    | 0.29225    | 0.29225    |   0.0 |  1.48
Other   |            | 0.02009    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  469148 ave 469148 max 469148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469148
Ave neighs/atom = 117.287
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -15337.67    -15337.67   -15484.321   -15484.321    283.70685    283.70685    59311.754    59311.754   -1184.3218   -1184.3218 
    3000   -15332.042   -15332.042   -15483.644   -15483.644     293.2842     293.2842    59275.327    59275.327     260.9341     260.9341 
Loop time of 20.7684 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.160 ns/day, 5.769 hours/ns, 48.150 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.317     | 20.317     | 20.317     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069948   | 0.069948   | 0.069948   |   0.0 |  0.34
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.32143    | 0.32143    | 0.32143    |   0.0 |  1.55
Other   |            | 0.05995    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471010 ave 471010 max 471010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471010
Ave neighs/atom = 117.752
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15332.042   -15332.042   -15483.644   -15483.644     293.2842     293.2842    59275.327    59275.327     260.9341     260.9341 
    4000   -15330.744   -15330.744   -15487.463   -15487.463    303.18354    303.18354    59286.109    59286.109   -464.86564   -464.86564 
Loop time of 21.7907 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.965 ns/day, 6.053 hours/ns, 45.891 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.249     | 21.249     | 21.249     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10025    | 0.10025    | 0.10025    |   0.0 |  0.46
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.40146    | 0.40146    | 0.40146    |   0.0 |  1.84
Other   |            | 0.0399     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471550 ave 471550 max 471550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471550
Ave neighs/atom = 117.888
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15330.744   -15330.744   -15487.463   -15487.463    303.18354    303.18354    59286.109    59286.109   -464.86564   -464.86564 
    5000   -15333.112   -15333.112   -15485.115   -15485.115    294.05922    294.05922    59274.941    59274.941    16.981862    16.981862 
Loop time of 21.5243 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.014 ns/day, 5.979 hours/ns, 46.459 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.021     | 21.021     | 21.021     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12047    | 0.12047    | 0.12047    |   0.0 |  0.56
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34314    | 0.34314    | 0.34314    |   0.0 |  1.59
Other   |            | 0.04009    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471574 ave 471574 max 471574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471574
Ave neighs/atom = 117.894
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 = 294.197593463524, Press = 222.494794763787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15333.112   -15333.112   -15485.115   -15485.115    294.05922    294.05922    59274.941    59274.941    16.981862    16.981862 
    6000   -15331.922   -15331.922   -15484.457   -15484.457    295.09022    295.09022    59299.194    59299.194   -683.32617   -683.32617 
Loop time of 21.3476 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.047 ns/day, 5.930 hours/ns, 46.844 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.959     | 20.959     | 20.959     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060529   | 0.060529   | 0.060529   |   0.0 |  0.28
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30726    | 0.30726    | 0.30726    |   0.0 |  1.44
Other   |            | 0.02024    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471884 ave 471884 max 471884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471884
Ave neighs/atom = 117.971
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 = 292.98792282645, Press = -24.5867633740837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15331.922   -15331.922   -15484.457   -15484.457    295.09022    295.09022    59299.194    59299.194   -683.32617   -683.32617 
    7000   -15336.225   -15336.225   -15483.945   -15483.945    285.77411    285.77411    59264.228    59264.228    515.49805    515.49805 
Loop time of 20.9065 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.133 ns/day, 5.807 hours/ns, 47.832 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.43      | 20.43      | 20.43      |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060331   | 0.060331   | 0.060331   |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39588    | 0.39588    | 0.39588    |   0.0 |  1.89
Other   |            | 0.02012    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471278 ave 471278 max 471278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471278
Ave neighs/atom = 117.82
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 = 293.266230209768, Press = 33.7529958862169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15336.225   -15336.225   -15483.945   -15483.945    285.77411    285.77411    59264.228    59264.228    515.49805    515.49805 
    8000    -15331.67    -15331.67   -15483.274   -15483.274    293.28799    293.28799     59260.93     59260.93     885.7414     885.7414 
Loop time of 21.1431 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.086 ns/day, 5.873 hours/ns, 47.297 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.698     | 20.698     | 20.698     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080001   | 0.080001   | 0.080001   |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.34554    | 0.34554    | 0.34554    |   0.0 |  1.63
Other   |            | 0.01974    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471944 ave 471944 max 471944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471944
Ave neighs/atom = 117.986
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 = 293.30675919256, Press = -3.97325819309448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -15331.67    -15331.67   -15483.274   -15483.274    293.28799    293.28799     59260.93     59260.93     885.7414     885.7414 
    9000   -15335.974   -15335.974   -15484.577   -15484.577    287.48396    287.48396    59294.612    59294.612   -566.29387   -566.29387 
Loop time of 21.5311 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.013 ns/day, 5.981 hours/ns, 46.445 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.082     | 21.082     | 21.082     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10047    | 0.10047    | 0.10047    |   0.0 |  0.47
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30811    | 0.30811    | 0.30811    |   0.0 |  1.43
Other   |            | 0.04022    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471660 ave 471660 max 471660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471660
Ave neighs/atom = 117.915
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 = 293.070551494461, Press = 1.45057520602529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15335.974   -15335.974   -15484.577   -15484.577    287.48396    287.48396    59294.612    59294.612   -566.29387   -566.29387 
   10000   -15329.325   -15329.325   -15482.114   -15482.114    295.58012    295.58012    59323.859    59323.859   -1145.2466   -1145.2466 
Loop time of 21.475 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.023 ns/day, 5.965 hours/ns, 46.566 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.935     | 20.935     | 20.935     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10244    | 0.10244    | 0.10244    |   0.0 |  0.48
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.37721    | 0.37721    | 0.37721    |   0.0 |  1.76
Other   |            | 0.0603     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471152 ave 471152 max 471152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471152
Ave neighs/atom = 117.788
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 = 293.026284062075, Press = 1.18418661034594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15329.325   -15329.325   -15482.114   -15482.114    295.58012    295.58012    59323.859    59323.859   -1145.2466   -1145.2466 
   11000   -15335.963   -15335.963   -15486.856   -15486.856     291.9133     291.9133    59240.954    59240.954    1125.0007    1125.0007 
Loop time of 20.4337 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.228 ns/day, 5.676 hours/ns, 48.939 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.965     | 19.965     | 19.965     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080518   | 0.080518   | 0.080518   |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32828    | 0.32828    | 0.32828    |   0.0 |  1.61
Other   |            | 0.06037    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470096 ave 470096 max 470096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470096
Ave neighs/atom = 117.524
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 = 293.102561682088, Press = -2.92475269652588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15335.963   -15335.963   -15486.856   -15486.856     291.9133     291.9133    59240.954    59240.954    1125.0007    1125.0007 
   12000   -15333.988   -15333.988    -15486.24    -15486.24    294.54061    294.54061    59289.538    59289.538   -495.22318   -495.22318 
Loop time of 21.2417 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.067 ns/day, 5.900 hours/ns, 47.077 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.695     | 20.695     | 20.695     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1707     | 0.1707     | 0.1707     |   0.0 |  0.80
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33603    | 0.33603    | 0.33603    |   0.0 |  1.58
Other   |            | 0.04015    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  472632 ave 472632 max 472632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472632
Ave neighs/atom = 118.158
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 = 293.341893920146, Press = -2.15277907576243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15333.988   -15333.988    -15486.24    -15486.24    294.54061    294.54061    59289.538    59289.538   -495.22318   -495.22318 
   13000   -15332.817   -15332.817    -15483.78    -15483.78    292.04857    292.04857    59246.753    59246.753    1409.4105    1409.4105 
Loop time of 20.4611 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.223 ns/day, 5.684 hours/ns, 48.873 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.802     | 19.802     | 19.802     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12076    | 0.12076    | 0.12076    |   0.0 |  0.59
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.39756    | 0.39756    | 0.39756    |   0.0 |  1.94
Other   |            | 0.1404     |            |       |  0.69

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471540 ave 471540 max 471540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471540
Ave neighs/atom = 117.885
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 = 293.244437432623, Press = 6.770701153128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15332.817   -15332.817    -15483.78    -15483.78    292.04857    292.04857    59246.753    59246.753    1409.4105    1409.4105 
   14000   -15333.973   -15333.973   -15483.141   -15483.141    288.57402    288.57402    59288.516    59288.516    -140.2078    -140.2078 
Loop time of 20.4258 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.230 ns/day, 5.674 hours/ns, 48.958 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.84      | 19.84      | 19.84      |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040089   | 0.040089   | 0.040089   |   0.0 |  0.20
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.44548    | 0.44548    | 0.44548    |   0.0 |  2.18
Other   |            | 0.1006     |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  472454 ave 472454 max 472454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472454
Ave neighs/atom = 118.114
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 = 293.072219451107, Press = -4.30603249007235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15333.973   -15333.973   -15483.141   -15483.141    288.57402    288.57402    59288.516    59288.516    -140.2078    -140.2078 
   15000   -15330.173   -15330.173   -15482.504   -15482.504    294.69531    294.69531    59289.315    59289.315    19.959003    19.959003 
Loop time of 19.7005 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.386 ns/day, 5.472 hours/ns, 50.760 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.215     | 19.215     | 19.215     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061162   | 0.061162   | 0.061162   |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38355    | 0.38355    | 0.38355    |   0.0 |  1.95
Other   |            | 0.04033    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471408 ave 471408 max 471408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471408
Ave neighs/atom = 117.852
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 = 293.098865673948, Press = 1.22010123388109
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15330.173   -15330.173   -15482.504   -15482.504    294.69531    294.69531    59289.315    59289.315    19.959003    19.959003 
   16000   -15333.601   -15333.601   -15487.064   -15487.064    296.88379    296.88379    59237.141    59237.141    1317.2981    1317.2981 
Loop time of 19.6046 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.407 ns/day, 5.446 hours/ns, 51.008 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.138     | 19.138     | 19.138     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08048    | 0.08048    | 0.08048    |   0.0 |  0.41
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.30611    | 0.30611    | 0.30611    |   0.0 |  1.56
Other   |            | 0.07994    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471670 ave 471670 max 471670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471670
Ave neighs/atom = 117.918
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 = 293.175049171237, Press = -1.81849312186624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15333.601   -15333.601   -15487.064   -15487.064    296.88379    296.88379    59237.141    59237.141    1317.2981    1317.2981 
   17000   -15332.518   -15332.518   -15483.815   -15483.815    292.69586    292.69586    59302.555    59302.555   -728.39084   -728.39084 
Loop time of 19.0272 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.541 ns/day, 5.285 hours/ns, 52.556 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.301     | 18.301     | 18.301     |   0.0 | 96.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10036    | 0.10036    | 0.10036    |   0.0 |  0.53
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.54613    | 0.54613    | 0.54613    |   0.0 |  2.87
Other   |            | 0.0799     |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  473104 ave 473104 max 473104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473104
Ave neighs/atom = 118.276
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 = 293.287002919927, Press = 1.35257497427252
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15332.518   -15332.518   -15483.815   -15483.815    292.69586    292.69586    59302.555    59302.555   -728.39084   -728.39084 
   18000   -15332.705   -15332.705   -15480.142   -15480.142    285.22814    285.22814    59232.567    59232.567    2120.9828    2120.9828 
Loop time of 19.3948 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.455 ns/day, 5.387 hours/ns, 51.560 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.879     | 18.879     | 18.879     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10086    | 0.10086    | 0.10086    |   0.0 |  0.52
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37514    | 0.37514    | 0.37514    |   0.0 |  1.93
Other   |            | 0.03993    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471514 ave 471514 max 471514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471514
Ave neighs/atom = 117.879
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 = 293.340470238769, Press = 1.35426362667162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15332.705   -15332.705   -15480.142   -15480.142    285.22814    285.22814    59232.567    59232.567    2120.9828    2120.9828 
   19000   -15330.169   -15330.169   -15483.349   -15483.349    296.33733    296.33733    59308.593    59308.593   -739.20717   -739.20717 
Loop time of 19.6043 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.407 ns/day, 5.446 hours/ns, 51.009 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.159     | 19.159     | 19.159     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10013    | 0.10013    | 0.10013    |   0.0 |  0.51
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30501    | 0.30501    | 0.30501    |   0.0 |  1.56
Other   |            | 0.03982    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  472446 ave 472446 max 472446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472446
Ave neighs/atom = 118.112
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.385699163264, Press = -3.40714948169357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15330.169   -15330.169   -15483.349   -15483.349    296.33733    296.33733    59308.593    59308.593   -739.20717   -739.20717 
   20000   -15333.517   -15333.517   -15484.381   -15484.381    291.85609    291.85609    59271.005    59271.005    362.16723    362.16723 
Loop time of 19.8952 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.343 ns/day, 5.526 hours/ns, 50.263 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.417     | 19.417     | 19.417     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080961   | 0.080961   | 0.080961   |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33665    | 0.33665    | 0.33665    |   0.0 |  1.69
Other   |            | 0.06014    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470888 ave 470888 max 470888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470888
Ave neighs/atom = 117.722
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 = 293.516448217074, Press = 3.23313563771775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15333.517   -15333.517   -15484.381   -15484.381    291.85609    291.85609    59271.005    59271.005    362.16723    362.16723 
   21000    -15332.67    -15332.67   -15482.487   -15482.487    289.83166    289.83166    59277.589    59277.589    357.33403    357.33403 
Loop time of 18.4817 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.675 ns/day, 5.134 hours/ns, 54.108 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.985     | 17.985     | 17.985     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10027    | 0.10027    | 0.10027    |   0.0 |  0.54
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.35603    | 0.35603    | 0.35603    |   0.0 |  1.93
Other   |            | 0.0399     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  472250 ave 472250 max 472250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472250
Ave neighs/atom = 118.062
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 = 293.429662283201, Press = 0.538090087996062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -15332.67    -15332.67   -15482.487   -15482.487    289.83166    289.83166    59277.589    59277.589    357.33403    357.33403 
   22000   -15336.124   -15336.124   -15488.256   -15488.256    294.31022    294.31022    59288.445    59288.445   -604.74446   -604.74446 
Loop time of 19.2224 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.495 ns/day, 5.340 hours/ns, 52.023 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.676     | 18.676     | 18.676     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14073    | 0.14073    | 0.14073    |   0.0 |  0.73
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36554    | 0.36554    | 0.36554    |   0.0 |  1.90
Other   |            | 0.03991    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471018 ave 471018 max 471018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471018
Ave neighs/atom = 117.754
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 = 293.36125978573, Press = -0.785815608254455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15336.124   -15336.124   -15488.256   -15488.256    294.31022    294.31022    59288.445    59288.445   -604.74446   -604.74446 
   23000   -15334.815   -15334.815   -15484.295   -15484.295    289.17912    289.17912    59274.157    59274.157    60.460634    60.460634 
Loop time of 19.9258 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.336 ns/day, 5.535 hours/ns, 50.186 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.482     | 19.482     | 19.482     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10078    | 0.10078    | 0.10078    |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32287    | 0.32287    | 0.32287    |   0.0 |  1.62
Other   |            | 0.02015    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  472070 ave 472070 max 472070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472070
Ave neighs/atom = 118.017
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 = 293.337128456772, Press = 0.964750973748857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15334.815   -15334.815   -15484.295   -15484.295    289.17912    289.17912    59274.157    59274.157    60.460634    60.460634 
   24000    -15328.11    -15328.11   -15484.317   -15484.317    302.19314    302.19314    59278.933    59278.933    168.43969    168.43969 
Loop time of 18.098 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.774 ns/day, 5.027 hours/ns, 55.255 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.59      | 17.59      | 17.59      |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1005     | 0.1005     | 0.1005     |   0.0 |  0.56
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38778    | 0.38778    | 0.38778    |   0.0 |  2.14
Other   |            | 0.02       |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471892 ave 471892 max 471892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471892
Ave neighs/atom = 117.973
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 = 293.406761256545, Press = -2.85463578359263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -15328.11    -15328.11   -15484.317   -15484.317    302.19314    302.19314    59278.933    59278.933    168.43969    168.43969 
   25000   -15332.524   -15332.524   -15486.154   -15486.154    297.20778    297.20778     59290.91     59290.91   -556.23271   -556.23271 
Loop time of 17.0125 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.079 ns/day, 4.726 hours/ns, 58.780 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.524     | 16.524     | 16.524     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16113    | 0.16113    | 0.16113    |   0.0 |  0.95
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28769    | 0.28769    | 0.28769    |   0.0 |  1.69
Other   |            | 0.04009    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471696 ave 471696 max 471696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471696
Ave neighs/atom = 117.924
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 = 293.464753364583, Press = 1.5597693208665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15332.524   -15332.524   -15486.154   -15486.154    297.20778    297.20778     59290.91     59290.91   -556.23271   -556.23271 
   26000    -15336.14    -15336.14   -15486.954   -15486.954    291.76138    291.76138    59276.551    59276.551   -113.05375   -113.05375 
Loop time of 14.9913 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.763 ns/day, 4.164 hours/ns, 66.706 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.604     | 14.604     | 14.604     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080639   | 0.080639   | 0.080639   |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28646    | 0.28646    | 0.28646    |   0.0 |  1.91
Other   |            | 0.01995    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471616 ave 471616 max 471616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471616
Ave neighs/atom = 117.904
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 = 293.385463328652, Press = 0.276812566728753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -15336.14    -15336.14   -15486.954   -15486.954    291.76138    291.76138    59276.551    59276.551   -113.05375   -113.05375 
   27000   -15329.838   -15329.838   -15482.395   -15482.395    295.13354    295.13354    59303.891    59303.891   -502.31008   -502.31008 
Loop time of 16.8342 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.132 ns/day, 4.676 hours/ns, 59.403 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.466     | 16.466     | 16.466     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061754   | 0.061754   | 0.061754   |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28506    | 0.28506    | 0.28506    |   0.0 |  1.69
Other   |            | 0.02098    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471980 ave 471980 max 471980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471980
Ave neighs/atom = 117.995
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 = 293.371042373313, Press = 0.709095855642676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15329.838   -15329.838   -15482.395   -15482.395    295.13354    295.13354    59303.891    59303.891   -502.31008   -502.31008 
   28000   -15333.077   -15333.077   -15485.579   -15485.579    295.02614    295.02614    59183.432    59183.432     3224.445     3224.445 
Loop time of 15.6012 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.538 ns/day, 4.334 hours/ns, 64.098 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.155     | 15.155     | 15.155     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060425   | 0.060425   | 0.060425   |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34576    | 0.34576    | 0.34576    |   0.0 |  2.22
Other   |            | 0.03983    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471048 ave 471048 max 471048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471048
Ave neighs/atom = 117.762
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 = 293.400836685168, Press = -0.0413128104197569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -15333.077   -15333.077   -15485.579   -15485.579    295.02614    295.02614    59183.432    59183.432     3224.445     3224.445 
   29000   -15330.523   -15330.523   -15484.926   -15484.926    298.70152    298.70152    59337.057    59337.057   -1941.1188   -1941.1188 
Loop time of 17.5844 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.913 ns/day, 4.885 hours/ns, 56.868 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    | 17.036     | 17.036     | 17.036     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080872   | 0.080872   | 0.080872   |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42719    | 0.42719    | 0.42719    |   0.0 |  2.43
Other   |            | 0.04007    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  473966 ave 473966 max 473966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473966
Ave neighs/atom = 118.492
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 = 293.376567322681, Press = -0.3158090923144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -15330.523   -15330.523   -15484.926   -15484.926    298.70152    298.70152    59337.057    59337.057   -1941.1188   -1941.1188 
   30000   -15332.471   -15332.471   -15485.016   -15485.016    295.10786    295.10786    59270.866    59270.866    313.94457    313.94457 
Loop time of 15.3831 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.617 ns/day, 4.273 hours/ns, 65.006 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.957     | 14.957     | 14.957     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080327   | 0.080327   | 0.080327   |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30593    | 0.30593    | 0.30593    |   0.0 |  1.99
Other   |            | 0.03999    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470668 ave 470668 max 470668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470668
Ave neighs/atom = 117.667
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 = 293.315534644855, Press = 0.988679785753831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -15332.471   -15332.471   -15485.016   -15485.016    295.10786    295.10786    59270.866    59270.866    313.94457    313.94457 
   31000   -15333.713   -15333.713   -15485.937   -15485.937    294.48723    294.48723     59299.26     59299.26   -820.85651   -820.85651 
Loop time of 16.3343 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.289 ns/day, 4.537 hours/ns, 61.221 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.916     | 15.916     | 15.916     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090609   | 0.090609   | 0.090609   |   0.0 |  0.55
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30764    | 0.30764    | 0.30764    |   0.0 |  1.88
Other   |            | 0.02009    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  472324 ave 472324 max 472324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472324
Ave neighs/atom = 118.081
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
59281.3559950208

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0