# 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 5.152935631573201*${_u_distance}
variable latticeconst_converted equal 5.152935631573201*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.1529356315732
Lattice spacing in x,y,z = 5.1529356 5.1529356 5.1529356
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (51.529356 51.529356 51.529356)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (51.529356 51.529356 51.529356)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 140.116*${_u_mass}
variable mass_converted equal 140.116*1

kim interactions Ce
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style reaxff NULL mincap 200 safezone 2
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXerI7ZG/ReaxFF_HOSiCeNaCl.txt Ce
WARNING: Van der Waals parameters for element SI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251)
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296)
fix reaxqeq all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 140.116

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 136824.58903756    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 136824.58903756/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 136824.58903756/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 136824.58903756/(1*1*${_u_distance})
variable      V0_metal equal 136824.58903756/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 136824.58903756*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 136824.58903756 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1000
timestep ${timestep_converted}
timestep 1

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.01*${_u_time}
variable Tdamp_converted equal 0.01*1000
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*0.986923266716013
variable Pdamp_converted equal 0.1*${_u_time}
variable Pdamp_converted equal 0.1*1000

# 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 10               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 10               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 10               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 10               iso 0 0 100

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/23.0605480120695
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/23.0605480120695
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/0.986923266716013
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 1000
fix           avgmyPress all ave/time 5 20 100 v_P_metal  ave running start 1000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal  ave running start 1000

# 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 - 1.0"
variable      T_up  equal  "293.15 + 1.0"
variable      P_low equal  "0.0 - 5.0"
variable      P_up  equal  "0.0 + 5.0"

# 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM Project: doi:10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_282799919035_000#item-citation

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reaxff, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 302 | 302 | 302 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -365743.67     -15860.146     -369238.09     -16011.679      293.15         293.15         136824.59      136824.59      1167.4846      1182.9538    
      1000  -362482.08     -15718.711     -365912.6      -15867.472      287.78827      287.78827      160391.67      160391.67      132.29948      134.05245    
Loop time of 171.991 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.502 ns/day, 47.775 hours/ns, 5.814 timesteps/s, 23.257 katom-step/s
88.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.42     | 155.42     | 155.42     |   0.0 | 90.37
Neigh   | 0.36711    | 0.36711    | 0.36711    |   0.0 |  0.21
Comm    | 0.036638   | 0.036638   | 0.036638   |   0.0 |  0.02
Output  | 0.00010793 | 0.00010793 | 0.00010793 |   0.0 |  0.00
Modify  | 16.122     | 16.122     | 16.122     |   0.0 |  9.37
Other   |            | 0.04196    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447327 ave      447327 max      447327 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447327
Ave neighs/atom = 111.83175
Neighbor list builds = 9
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 = 292.666646859522, Press = 5.98926572843805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -362482.08     -15718.711     -365912.6      -15867.472      287.78827      287.78827      160391.67      160391.67      132.29948      134.05245    
      2000  -362301.97     -15710.9       -365791.12     -15862.204      292.70762      292.70762      160765.19      160765.19     -1581.6082     -1602.5645    
Loop time of 140.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.115 hours/ns, 7.102 timesteps/s, 28.406 katom-step/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.77     | 126.77     | 126.77     |   0.0 | 90.03
Neigh   | 0.13801    | 0.13801    | 0.13801    |   0.0 |  0.10
Comm    | 0.033369   | 0.033369   | 0.033369   |   0.0 |  0.02
Output  | 6.2026e-05 | 6.2026e-05 | 6.2026e-05 |   0.0 |  0.00
Modify  | 13.852     | 13.852     | 13.852     |   0.0 |  9.84
Other   |            | 0.01897    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         446625 ave      446625 max      446625 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 446625
Ave neighs/atom = 111.65625
Neighbor list builds = 5
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 = 293.301561621513, Press = -14.0958995817587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -362301.97     -15710.9       -365791.12     -15862.204      292.70762      292.70762      160765.19      160765.19     -1581.6082     -1602.5645    
      3000  -362191.51     -15706.11      -365597.6      -15853.812      285.73919      285.73919      160593.1       160593.1      -267.79341     -271.34167    
Loop time of 147.558 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.586 ns/day, 40.988 hours/ns, 6.777 timesteps/s, 27.108 katom-step/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.53     | 133.53     | 133.53     |   0.0 | 90.49
Neigh   | 0.11138    | 0.11138    | 0.11138    |   0.0 |  0.08
Comm    | 0.03477    | 0.03477    | 0.03477    |   0.0 |  0.02
Output  | 5.849e-05  | 5.849e-05  | 5.849e-05  |   0.0 |  0.00
Modify  | 13.865     | 13.865     | 13.865     |   0.0 |  9.40
Other   |            | 0.02065    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         446598 ave      446598 max      446598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 446598
Ave neighs/atom = 111.6495
Neighbor list builds = 4
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 = 293.255787844148, Press = -9.91669741643013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -362191.51     -15706.11      -365597.6      -15853.812      285.73919      285.73919      160593.1       160593.1      -267.79341     -271.34167    
      4000  -362173.42     -15705.326     -365688.03     -15857.734      294.84272      294.84272      160808.77      160808.77     -910.01843     -922.07618    
Loop time of 144.911 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.596 ns/day, 40.253 hours/ns, 6.901 timesteps/s, 27.603 katom-step/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.98     | 130.98     | 130.98     |   0.0 | 90.38
Neigh   | 0.13908    | 0.13908    | 0.13908    |   0.0 |  0.10
Comm    | 0.034599   | 0.034599   | 0.034599   |   0.0 |  0.02
Output  | 5.3921e-05 | 5.3921e-05 | 5.3921e-05 |   0.0 |  0.00
Modify  | 13.74      | 13.74      | 13.74      |   0.0 |  9.48
Other   |            | 0.02017    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         446581 ave      446581 max      446581 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 446581
Ave neighs/atom = 111.64525
Neighbor list builds = 5
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 = 293.066158942026, Press = -9.65459789880963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -362173.42     -15705.326     -365688.03     -15857.734      294.84272      294.84272      160808.77      160808.77     -910.01843     -922.07618    
      5000  -362523.28     -15720.497     -365971.48     -15870.025      289.2717       289.2717       160778.73      160778.73      429.40803      435.09769    
Loop time of 148.588 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.581 ns/day, 41.274 hours/ns, 6.730 timesteps/s, 26.920 katom-step/s
97.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.24     | 134.24     | 134.24     |   0.0 | 90.34
Neigh   | 0.10992    | 0.10992    | 0.10992    |   0.0 |  0.07
Comm    | 0.03421    | 0.03421    | 0.03421    |   0.0 |  0.02
Output  | 6.4541e-05 | 6.4541e-05 | 6.4541e-05 |   0.0 |  0.00
Modify  | 14.189     | 14.189     | 14.189     |   0.0 |  9.55
Other   |            | 0.01957    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         446798 ave      446798 max      446798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 446798
Ave neighs/atom = 111.6995
Neighbor list builds = 4
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 = 293.136864510705, Press = -6.63090378071233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -362523.28     -15720.497     -365971.48     -15870.025      289.2717       289.2717       160778.73      160778.73      429.40803      435.09769    
      6000  -362392.46     -15714.824     -365842.89     -15864.449      289.4594       289.4594       160460.14      160460.14      1400.8477      1419.409     
Loop time of 148.118 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.583 ns/day, 41.144 hours/ns, 6.751 timesteps/s, 27.006 katom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.15     | 134.15     | 134.15     |   0.0 | 90.57
Neigh   | 0.1385     | 0.1385     | 0.1385     |   0.0 |  0.09
Comm    | 0.034979   | 0.034979   | 0.034979   |   0.0 |  0.02
Output  | 5.9151e-05 | 5.9151e-05 | 5.9151e-05 |   0.0 |  0.00
Modify  | 13.773     | 13.773     | 13.773     |   0.0 |  9.30
Other   |            | 0.02062    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         446674 ave      446674 max      446674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 446674
Ave neighs/atom = 111.6685
Neighbor list builds = 5
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 = 293.097061707177, Press = -6.56495067269021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -362392.46     -15714.824     -365842.89     -15864.449      289.4594       289.4594       160460.14      160460.14      1400.8477      1419.409     
      7000  -362223.61     -15707.502     -365763.85     -15861.022      296.99318      296.99318      160646.22      160646.22      382.21941      387.28382    
Loop time of 146.763 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.589 ns/day, 40.767 hours/ns, 6.814 timesteps/s, 27.255 katom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.84     | 132.84     | 132.84     |   0.0 | 90.51
Neigh   | 0.13849    | 0.13849    | 0.13849    |   0.0 |  0.09
Comm    | 0.035175   | 0.035175   | 0.035175   |   0.0 |  0.02
Output  | 5.7528e-05 | 5.7528e-05 | 5.7528e-05 |   0.0 |  0.00
Modify  | 13.728     | 13.728     | 13.728     |   0.0 |  9.35
Other   |            | 0.0205     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447208 ave      447208 max      447208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447208
Ave neighs/atom = 111.802
Neighbor list builds = 5
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 = 293.124937098236, Press = -7.41616484114544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -362223.61     -15707.502     -365763.85     -15861.022      296.99318      296.99318      160646.22      160646.22      382.21941      387.28382    
      8000  -362183.89     -15705.78      -365724.49     -15859.315      297.02423      297.02423      160435.21      160435.21      1287.8473      1304.9113    
Loop time of 146.493 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.590 ns/day, 40.692 hours/ns, 6.826 timesteps/s, 27.305 katom-step/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.55     | 132.55     | 132.55     |   0.0 | 90.48
Neigh   | 0.11128    | 0.11128    | 0.11128    |   0.0 |  0.08
Comm    | 0.034613   | 0.034613   | 0.034613   |   0.0 |  0.02
Output  | 7.3197e-05 | 7.3197e-05 | 7.3197e-05 |   0.0 |  0.00
Modify  | 13.776     | 13.776     | 13.776     |   0.0 |  9.40
Other   |            | 0.02021    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         446419 ave      446419 max      446419 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 446419
Ave neighs/atom = 111.60475
Neighbor list builds = 4
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 = 293.12998389071, Press = -6.45095876278958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -362183.89     -15705.78      -365724.49     -15859.315      297.02423      297.02423      160435.21      160435.21      1287.8473      1304.9113    
      9000  -362323.71     -15711.843     -365850.7      -15864.788      295.88204      295.88204      160647.09      160647.09      152.95841      154.98511    
Loop time of 147.604 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.585 ns/day, 41.001 hours/ns, 6.775 timesteps/s, 27.099 katom-step/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.61     | 133.61     | 133.61     |   0.0 | 90.52
Neigh   | 0.14554    | 0.14554    | 0.14554    |   0.0 |  0.10
Comm    | 0.035617   | 0.035617   | 0.035617   |   0.0 |  0.02
Output  | 6.927e-05  | 6.927e-05  | 6.927e-05  |   0.0 |  0.00
Modify  | 13.794     | 13.794     | 13.794     |   0.0 |  9.35
Other   |            | 0.02045    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447088 ave      447088 max      447088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447088
Ave neighs/atom = 111.772
Neighbor list builds = 5
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 = 293.102880008371, Press = -5.23333947104644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -362323.71     -15711.843     -365850.7      -15864.788      295.88204      295.88204      160647.09      160647.09      152.95841      154.98511    
     10000  -362231.63     -15707.85      -365728.16     -15859.474      293.32683      293.32683      160680.88      160680.88     -370.13647     -375.04078    
Loop time of 147.938 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.584 ns/day, 41.094 hours/ns, 6.760 timesteps/s, 27.038 katom-step/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.81     | 133.81     | 133.81     |   0.0 | 90.45
Neigh   | 0.11014    | 0.11014    | 0.11014    |   0.0 |  0.07
Comm    | 0.03664    | 0.03664    | 0.03664    |   0.0 |  0.02
Output  | 7.8217e-05 | 7.8217e-05 | 7.8217e-05 |   0.0 |  0.00
Modify  | 13.955     | 13.955     | 13.955     |   0.0 |  9.43
Other   |            | 0.02092    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         446929 ave      446929 max      446929 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 446929
Ave neighs/atom = 111.73225
Neighbor list builds = 4
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
160666.062429485

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0