# 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 5.7913857132196505*${_u_distance}
variable latticeconst_converted equal 5.7913857132196505*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.79138571321965
Lattice spacing in x,y,z = 5.79139 5.79139 5.79139
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (57.9139 57.9139 57.9139)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000478983 secs

variable mass_converted equal 85.4678*${_u_mass}
variable mass_converted equal 85.4678*1

kim_interactions Rb
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_004
pair_coeff * * Rb 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 85.4678

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 194243.936722195    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 194243.936722195/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 194243.936722195/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 194243.936722195/(1*1*${_u_distance})
variable      V0_metal equal 194243.936722195/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 194243.936722195*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 194243.936722195 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 = 21.5283
  ghost atom cutoff = 21.5283
  binsize = 10.7642, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 21.5283
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.659 | 6.659 | 6.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1487.6416   -1487.6416    -1563.389    -1563.389       293.15       293.15    194243.94    194243.94    416.52253    416.52253 
    1000   -1388.6427   -1388.6427   -1466.5917   -1466.5917    301.67058    301.67058    209686.27    209686.27   -70.146127   -70.146127 
Loop time of 46.3161 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.865 ns/day, 12.866 hours/ns, 21.591 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.654     | 45.654     | 45.654     |   0.0 | 98.57
Neigh   | 0.30966    | 0.30966    | 0.30966    |   0.0 |  0.67
Comm    | 0.11784    | 0.11784    | 0.11784    |   0.0 |  0.25
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.18373    | 0.18373    | 0.18373    |   0.0 |  0.40
Other   |            | 0.05101    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8584 ave 8584 max 8584 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:  785804 ave 785804 max 785804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785804
Ave neighs/atom = 392.902
Neighbor list builds = 7
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) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1388.6427   -1388.6427   -1466.5917   -1466.5917    301.67058    301.67058    209686.27    209686.27   -70.146127   -70.146127 
    2000   -1401.1742   -1401.1742   -1478.8786   -1478.8786     300.7239     300.7239    207835.02    207835.02   -15.733749   -15.733749 
Loop time of 36.6937 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.355 ns/day, 10.193 hours/ns, 27.253 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.047     | 36.047     | 36.047     |   0.0 | 98.24
Neigh   | 0.40411    | 0.40411    | 0.40411    |   0.0 |  1.10
Comm    | 0.1038     | 0.1038     | 0.1038     |   0.0 |  0.28
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.12151    | 0.12151    | 0.12151    |   0.0 |  0.33
Other   |            | 0.01745    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8570 ave 8570 max 8570 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:  793662 ave 793662 max 793662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793662
Ave neighs/atom = 396.831
Neighbor list builds = 7
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) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1401.1742   -1401.1742   -1478.8786   -1478.8786     300.7239     300.7239    207835.02    207835.02   -15.733749   -15.733749 
    3000    -1404.569    -1404.569   -1479.1168   -1479.1168    288.50777    288.50777    207112.33    207112.33    24.431076    24.431076 
Loop time of 36.0025 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.400 ns/day, 10.001 hours/ns, 27.776 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.48      | 35.48      | 35.48      |   0.0 | 98.55
Neigh   | 0.28545    | 0.28545    | 0.28545    |   0.0 |  0.79
Comm    | 0.086361   | 0.086361   | 0.086361   |   0.0 |  0.24
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.13301    | 0.13301    | 0.13301    |   0.0 |  0.37
Other   |            | 0.01789    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8604 ave 8604 max 8604 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:  795426 ave 795426 max 795426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795426
Ave neighs/atom = 397.713
Neighbor list builds = 7
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) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -1404.569    -1404.569   -1479.1168   -1479.1168    288.50777    288.50777    207112.33    207112.33    24.431076    24.431076 
    4000   -1403.6931   -1403.6931   -1477.6122   -1477.6122    286.07435    286.07435    207023.72    207023.72    33.041786    33.041786 
Loop time of 40.0208 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.159 ns/day, 11.117 hours/ns, 24.987 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.435     | 39.435     | 39.435     |   0.0 | 98.54
Neigh   | 0.29643    | 0.29643    | 0.29643    |   0.0 |  0.74
Comm    | 0.11624    | 0.11624    | 0.11624    |   0.0 |  0.29
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.15488    | 0.15488    | 0.15488    |   0.0 |  0.39
Other   |            | 0.01775    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8557 ave 8557 max 8557 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:  791712 ave 791712 max 791712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 791712
Ave neighs/atom = 395.856
Neighbor list builds = 7
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) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1403.6931   -1403.6931   -1477.6122   -1477.6122    286.07435    286.07435    207023.72    207023.72    33.041786    33.041786 
    5000   -1406.8357   -1406.8357   -1481.1352   -1481.1352    287.54668    287.54668    208278.51    208278.51   -82.519125   -82.519125 
Loop time of 42.3752 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.039 ns/day, 11.771 hours/ns, 23.599 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.811     | 41.811     | 41.811     |   0.0 | 98.67
Neigh   | 0.30311    | 0.30311    | 0.30311    |   0.0 |  0.72
Comm    | 0.11223    | 0.11223    | 0.11223    |   0.0 |  0.26
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.11814    | 0.11814    | 0.11814    |   0.0 |  0.28
Other   |            | 0.03089    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8629 ave 8629 max 8629 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:  789030 ave 789030 max 789030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789030
Ave neighs/atom = 394.515
Neighbor list builds = 7
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 = 287.949651301481, Press = -82.1538470846249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1406.8357   -1406.8357   -1481.1352   -1481.1352    287.54668    287.54668    208278.51    208278.51   -82.519125   -82.519125 
    6000   -1405.7237   -1405.7237   -1479.5767   -1479.5767     285.8188     285.8188    207631.75    207631.75   -32.326429   -32.326429 
Loop time of 40.3983 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.139 ns/day, 11.222 hours/ns, 24.754 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.822     | 39.822     | 39.822     |   0.0 | 98.57
Neigh   | 0.2932     | 0.2932     | 0.2932     |   0.0 |  0.73
Comm    | 0.099127   | 0.099127   | 0.099127   |   0.0 |  0.25
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.16637    | 0.16637    | 0.16637    |   0.0 |  0.41
Other   |            | 0.01764    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8651 ave 8651 max 8651 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:  795260 ave 795260 max 795260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795260
Ave neighs/atom = 397.63
Neighbor list builds = 7
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 = 292.775519388065, Press = -2.53443724642662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1405.7237   -1405.7237   -1479.5767   -1479.5767     285.8188     285.8188    207631.75    207631.75   -32.326429   -32.326429 
    7000   -1404.9505   -1404.9505   -1479.4092   -1479.4092    288.16285    288.16285    207050.31    207050.31      18.8489      18.8489 
Loop time of 38.467 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.246 ns/day, 10.685 hours/ns, 25.996 timesteps/s
73.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.941     | 37.941     | 37.941     |   0.0 | 98.63
Neigh   | 0.29916    | 0.29916    | 0.29916    |   0.0 |  0.78
Comm    | 0.073513   | 0.073513   | 0.073513   |   0.0 |  0.19
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12314    | 0.12314    | 0.12314    |   0.0 |  0.32
Other   |            | 0.03062    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8679 ave 8679 max 8679 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:  794996 ave 794996 max 794996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794996
Ave neighs/atom = 397.498
Neighbor list builds = 7
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 = 293.947424036266, Press = -1.9332242343318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1404.9505   -1404.9505   -1479.4092   -1479.4092    288.16285    288.16285    207050.31    207050.31      18.8489      18.8489 
    8000   -1402.1373   -1402.1373    -1478.727    -1478.727    296.41009    296.41009    207264.81    207264.81    18.441871    18.441871 
Loop time of 39.8973 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.166 ns/day, 11.083 hours/ns, 25.064 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.345     | 39.345     | 39.345     |   0.0 | 98.62
Neigh   | 0.29894    | 0.29894    | 0.29894    |   0.0 |  0.75
Comm    | 0.074487   | 0.074487   | 0.074487   |   0.0 |  0.19
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.16127    | 0.16127    | 0.16127    |   0.0 |  0.40
Other   |            | 0.0177     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8636 ave 8636 max 8636 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:  794162 ave 794162 max 794162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794162
Ave neighs/atom = 397.081
Neighbor list builds = 7
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 = 293.115495007452, Press = -1.68916776969117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1402.1373   -1402.1373    -1478.727    -1478.727    296.41009    296.41009    207264.81    207264.81    18.441871    18.441871 
    9000   -1401.7346   -1401.7346   -1477.3046   -1477.3046      292.464      292.464    207831.47    207831.47   -16.937631   -16.937631 
Loop time of 38.1344 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.266 ns/day, 10.593 hours/ns, 26.223 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.564     | 37.564     | 37.564     |   0.0 | 98.50
Neigh   | 0.29156    | 0.29156    | 0.29156    |   0.0 |  0.76
Comm    | 0.097718   | 0.097718   | 0.097718   |   0.0 |  0.26
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.16276    | 0.16276    | 0.16276    |   0.0 |  0.43
Other   |            | 0.0181     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8629 ave 8629 max 8629 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:  793090 ave 793090 max 793090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793090
Ave neighs/atom = 396.545
Neighbor list builds = 7
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 = 293.435290861106, Press = -0.409213981851534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1401.7346   -1401.7346   -1477.3046   -1477.3046      292.464      292.464    207831.47    207831.47   -16.937631   -16.937631 
   10000   -1402.4881   -1402.4881   -1476.3502   -1476.3502    285.85396    285.85396    205998.59    205998.59    115.46115    115.46115 
Loop time of 39.0759 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.211 ns/day, 10.854 hours/ns, 25.591 timesteps/s
73.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.479     | 38.479     | 38.479     |   0.0 | 98.47
Neigh   | 0.31666    | 0.31666    | 0.31666    |   0.0 |  0.81
Comm    | 0.099725   | 0.099725   | 0.099725   |   0.0 |  0.26
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.1622     | 0.1622     | 0.1622     |   0.0 |  0.42
Other   |            | 0.01778    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8612 ave 8612 max 8612 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:  799900 ave 799900 max 799900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 799900
Ave neighs/atom = 399.95
Neighbor list builds = 8
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 = 293.221013009965, Press = -0.49809447579275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1402.4881   -1402.4881   -1476.3502   -1476.3502    285.85396    285.85396    205998.59    205998.59    115.46115    115.46115 
   11000   -1399.6304   -1399.6304   -1476.9218   -1476.9218    299.12571    299.12571    208172.06    208172.06   -31.540043   -31.540043 
Loop time of 37.1555 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.325 ns/day, 10.321 hours/ns, 26.914 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.554     | 36.554     | 36.554     |   0.0 | 98.38
Neigh   | 0.33351    | 0.33351    | 0.33351    |   0.0 |  0.90
Comm    | 0.082115   | 0.082115   | 0.082115   |   0.0 |  0.22
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.16826    | 0.16826    | 0.16826    |   0.0 |  0.45
Other   |            | 0.01802    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8624 ave 8624 max 8624 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:  789326 ave 789326 max 789326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789326
Ave neighs/atom = 394.663
Neighbor list builds = 8
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 = 293.531857183635, Press = -1.83140074897856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1399.6304   -1399.6304   -1476.9218   -1476.9218    299.12571    299.12571    208172.06    208172.06   -31.540043   -31.540043 
   12000   -1401.3492   -1401.3492   -1477.3552   -1477.3552    294.15106    294.15106    208210.37    208210.37   -47.038867   -47.038867 
Loop time of 35.6298 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.425 ns/day, 9.897 hours/ns, 28.066 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.112     | 35.112     | 35.112     |   0.0 | 98.55
Neigh   | 0.23455    | 0.23455    | 0.23455    |   0.0 |  0.66
Comm    | 0.10096    | 0.10096    | 0.10096    |   0.0 |  0.28
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1643     | 0.1643     | 0.1643     |   0.0 |  0.46
Other   |            | 0.01804    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8639 ave 8639 max 8639 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:  791810 ave 791810 max 791810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 791810
Ave neighs/atom = 395.905
Neighbor list builds = 7
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 = 293.480540944564, Press = -0.373315296465495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1401.3492   -1401.3492   -1477.3552   -1477.3552    294.15106    294.15106    208210.37    208210.37   -47.038867   -47.038867 
   13000   -1403.6191   -1403.6191   -1479.3266   -1479.3266    292.99608    292.99608    206788.09    206788.09    41.971003    41.971003 
Loop time of 47.881 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.804 ns/day, 13.300 hours/ns, 20.885 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.083     | 47.083     | 47.083     |   0.0 | 98.33
Neigh   | 0.43907    | 0.43907    | 0.43907    |   0.0 |  0.92
Comm    | 0.10143    | 0.10143    | 0.10143    |   0.0 |  0.21
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.22501    | 0.22501    | 0.22501    |   0.0 |  0.47
Other   |            | 0.0328     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8654 ave 8654 max 8654 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:  795258 ave 795258 max 795258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795258
Ave neighs/atom = 397.629
Neighbor list builds = 7
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 = 293.605363278225, Press = -1.19298425946466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1403.6191   -1403.6191   -1479.3266   -1479.3266    292.99608    292.99608    206788.09    206788.09    41.971003    41.971003 
   14000   -1404.3378   -1404.3378   -1478.7479   -1478.7479    287.97492    287.97492       207783       207783   -31.488148   -31.488148 
Loop time of 37.7011 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.292 ns/day, 10.473 hours/ns, 26.524 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.145     | 37.145     | 37.145     |   0.0 | 98.53
Neigh   | 0.27039    | 0.27039    | 0.27039    |   0.0 |  0.72
Comm    | 0.1001     | 0.1001     | 0.1001     |   0.0 |  0.27
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.16768    | 0.16768    | 0.16768    |   0.0 |  0.44
Other   |            | 0.01775    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8661 ave 8661 max 8661 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:  790156 ave 790156 max 790156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790156
Ave neighs/atom = 395.078
Neighbor list builds = 7
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 = 293.597238635327, Press = -1.02942103655077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1404.3378   -1404.3378   -1478.7479   -1478.7479    287.97492    287.97492       207783       207783   -31.488148   -31.488148 
   15000   -1403.6691   -1403.6691   -1479.1787   -1479.1787    292.22975    292.22975    207792.73    207792.73   -32.589211   -32.589211 
Loop time of 35.7104 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.419 ns/day, 9.920 hours/ns, 28.003 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.17      | 35.17      | 35.17      |   0.0 | 98.49
Neigh   | 0.25145    | 0.25145    | 0.25145    |   0.0 |  0.70
Comm    | 0.13106    | 0.13106    | 0.13106    |   0.0 |  0.37
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.14005    | 0.14005    | 0.14005    |   0.0 |  0.39
Other   |            | 0.01789    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8656 ave 8656 max 8656 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:  790950 ave 790950 max 790950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790950
Ave neighs/atom = 395.475
Neighbor list builds = 7
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 = 293.676973089588, Press = -0.946454134326914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1403.6691   -1403.6691   -1479.1787   -1479.1787    292.22975    292.22975    207792.73    207792.73   -32.589211   -32.589211 
   16000   -1405.2671   -1405.2671   -1479.2525   -1479.2525     286.3313     286.3313    207972.52    207972.52   -52.728092   -52.728092 
Loop time of 37.4351 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.308 ns/day, 10.399 hours/ns, 26.713 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.852     | 36.852     | 36.852     |   0.0 | 98.44
Neigh   | 0.30383    | 0.30383    | 0.30383    |   0.0 |  0.81
Comm    | 0.12237    | 0.12237    | 0.12237    |   0.0 |  0.33
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.13874    | 0.13874    | 0.13874    |   0.0 |  0.37
Other   |            | 0.01817    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8646 ave 8646 max 8646 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:  790340 ave 790340 max 790340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790340
Ave neighs/atom = 395.17
Neighbor list builds = 7
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 = 293.610679138721, Press = -0.871630058551711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -1405.2671   -1405.2671   -1479.2525   -1479.2525     286.3313     286.3313    207972.52    207972.52   -52.728092   -52.728092 
   17000   -1402.7829   -1402.7829   -1479.9723   -1479.9723    298.73087    298.73087    207315.25    207315.25    11.768837    11.768837 
Loop time of 34.3402 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.516 ns/day, 9.539 hours/ns, 29.120 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.771     | 33.771     | 33.771     |   0.0 | 98.34
Neigh   | 0.33018    | 0.33018    | 0.33018    |   0.0 |  0.96
Comm    | 0.074507   | 0.074507   | 0.074507   |   0.0 |  0.22
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.14626    | 0.14626    | 0.14626    |   0.0 |  0.43
Other   |            | 0.01799    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8640 ave 8640 max 8640 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:  793238 ave 793238 max 793238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793238
Ave neighs/atom = 396.619
Neighbor list builds = 8
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 = 293.485078992856, Press = 0.247913034701941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -1402.7829   -1402.7829   -1479.9723   -1479.9723    298.73087    298.73087    207315.25    207315.25    11.768837    11.768837 
   18000   -1401.4092   -1401.4092   -1478.5253   -1478.5253    298.44725    298.44725    205405.52    205405.52    161.18013    161.18013 
Loop time of 35.3272 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.446 ns/day, 9.813 hours/ns, 28.307 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.783     | 34.783     | 34.783     |   0.0 | 98.46
Neigh   | 0.28491    | 0.28491    | 0.28491    |   0.0 |  0.81
Comm    | 0.1044     | 0.1044     | 0.1044     |   0.0 |  0.30
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.13666    | 0.13666    | 0.13666    |   0.0 |  0.39
Other   |            | 0.01824    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8643 ave 8643 max 8643 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:  799086 ave 799086 max 799086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 799086
Ave neighs/atom = 399.543
Neighbor list builds = 8
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 = 293.507817357727, Press = -0.846955284195844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -1401.4092   -1401.4092   -1478.5253   -1478.5253    298.44725    298.44725    205405.52    205405.52    161.18013    161.18013 
   19000   -1403.1485   -1403.1485   -1479.0696   -1479.0696    293.82278    293.82278    208235.68    208235.68   -60.428195   -60.428195 
Loop time of 38.9682 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.217 ns/day, 10.825 hours/ns, 25.662 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.328     | 38.328     | 38.328     |   0.0 | 98.36
Neigh   | 0.33517    | 0.33517    | 0.33517    |   0.0 |  0.86
Comm    | 0.098306   | 0.098306   | 0.098306   |   0.0 |  0.25
Output  | 0.013063   | 0.013063   | 0.013063   |   0.0 |  0.03
Modify  | 0.16266    | 0.16266    | 0.16266    |   0.0 |  0.42
Other   |            | 0.03077    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8616 ave 8616 max 8616 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:  789408 ave 789408 max 789408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789408
Ave neighs/atom = 394.704
Neighbor list builds = 7
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 = 293.563282570117, Press = -0.484981543082347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -1403.1485   -1403.1485   -1479.0696   -1479.0696    293.82278    293.82278    208235.68    208235.68   -60.428195   -60.428195 
   20000   -1403.7269   -1403.7269     -1480.64     -1480.64    297.66137    297.66137    206714.48    206714.48    46.666261    46.666261 
Loop time of 34.2445 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.523 ns/day, 9.512 hours/ns, 29.202 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.781     | 33.781     | 33.781     |   0.0 | 98.65
Neigh   | 0.2358     | 0.2358     | 0.2358     |   0.0 |  0.69
Comm    | 0.07282    | 0.07282    | 0.07282    |   0.0 |  0.21
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.13604    | 0.13604    | 0.13604    |   0.0 |  0.40
Other   |            | 0.01882    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8655 ave 8655 max 8655 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:  796602 ave 796602 max 796602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 796602
Ave neighs/atom = 398.301
Neighbor list builds = 7
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 = 293.436936988528, Press = -0.107819235014854
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -1403.7269   -1403.7269     -1480.64     -1480.64    297.66137    297.66137    206714.48    206714.48    46.666261    46.666261 
   21000    -1400.503    -1400.503   -1478.0281   -1478.0281     300.0304     300.0304     206385.4     206385.4    91.697377    91.697377 
Loop time of 29.1864 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.960 ns/day, 8.107 hours/ns, 34.263 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.735     | 28.735     | 28.735     |   0.0 | 98.45
Neigh   | 0.23524    | 0.23524    | 0.23524    |   0.0 |  0.81
Comm    | 0.074142   | 0.074142   | 0.074142   |   0.0 |  0.25
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.12398    | 0.12398    | 0.12398    |   0.0 |  0.42
Other   |            | 0.018      |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8670 ave 8670 max 8670 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:  795336 ave 795336 max 795336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795336
Ave neighs/atom = 397.668
Neighbor list builds = 7
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 = 293.366366934318, Press = -0.471464423947043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -1400.503    -1400.503   -1478.0281   -1478.0281     300.0304     300.0304     206385.4     206385.4    91.697377    91.697377 
   22000    -1406.905    -1406.905   -1480.6606   -1480.6606    285.44188    285.44188    207922.74    207922.74   -62.040516   -62.040516 
Loop time of 34.9592 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.471 ns/day, 9.711 hours/ns, 28.605 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.451     | 34.451     | 34.451     |   0.0 | 98.55
Neigh   | 0.22627    | 0.22627    | 0.22627    |   0.0 |  0.65
Comm    | 0.12663    | 0.12663    | 0.12663    |   0.0 |  0.36
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.13735    | 0.13735    | 0.13735    |   0.0 |  0.39
Other   |            | 0.01812    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8603 ave 8603 max 8603 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:  786288 ave 786288 max 786288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786288
Ave neighs/atom = 393.144
Neighbor list builds = 7
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 = 293.308973470309, Press = -0.885741813453351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -1406.905    -1406.905   -1480.6606   -1480.6606    285.44188    285.44188    207922.74    207922.74   -62.040516   -62.040516 
   23000   -1400.3566   -1400.3566   -1478.4256   -1478.4256    302.13484    302.13484       207906       207906   -24.725318   -24.725318 
Loop time of 29.3091 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.948 ns/day, 8.141 hours/ns, 34.119 timesteps/s
98.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.891     | 28.891     | 28.891     |   0.0 | 98.57
Neigh   | 0.20152    | 0.20152    | 0.20152    |   0.0 |  0.69
Comm    | 0.073755   | 0.073755   | 0.073755   |   0.0 |  0.25
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.12388    | 0.12388    | 0.12388    |   0.0 |  0.42
Other   |            | 0.01852    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8649 ave 8649 max 8649 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:  791726 ave 791726 max 791726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 791726
Ave neighs/atom = 395.863
Neighbor list builds = 7
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
207448.852301545

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0