diff --git a/examples/voronoi/in.voronoi.2d b/examples/voronoi/in.voronoi.2d index 74bde73f1b..25628bd19a 100644 --- a/examples/voronoi/in.voronoi.2d +++ b/examples/voronoi/in.voronoi.2d @@ -7,46 +7,46 @@ variable len equal 4.0 variable lenz equal 10.0 dimension 2 -units metal -boundary p p p +units metal +boundary p p p #lattice sq 1.0 origin 0.5 0.5 0.0 lattice hex 1.0 origin 0.5 0.5 0.0 -atom_style atomic +atom_style atomic -region box block 0 ${len} 0 ${len} 0.0 ${lenz} +region box block 0 ${len} 0 ${len} -0.5 0.5 region atoms block 0 ${len} 0 ${len} 0.0 0.0 create_box 1 box create_atoms 1 region atoms -mass 1 1.0 +mass 1 1.0 pair_style lj/cut ${rcut} pair_coeff 1 1 0.0 1.0 -neighbor ${rskin} nsq +neighbor ${rskin} nsq # set the minimum communication cut-off comm_modify cutoff ${rcomm} -compute v1 all voronoi/atom neighbors yes -compute volvor all reduce sum c_v1[1] -variable volsys equal lz*lx*ly -variable err equal c_volvor-v_volsys -thermo_style custom c_volvor v_volsys vol v_err -thermo 1 +compute v1 all voronoi/atom neighbors yes +compute volvor all reduce sum c_v1[1] +variable volsys equal lz*lx*ly +variable err equal c_volvor-v_volsys +thermo_style custom c_volvor v_volsys vol v_err +thermo 1 # # TEST 1: Volume check for 2d bulk system # -run 0 +run 0 # # TEST 2: Volume check for 2d finite system # add margins in x and y directions # -change_box all boundary f f p -run 0 +change_box all boundary f f p +run 0 diff --git a/examples/voronoi/in.voronoi.data b/examples/voronoi/in.voronoi.data index e5d925c498..cbcc530649 100644 --- a/examples/voronoi/in.voronoi.data +++ b/examples/voronoi/in.voronoi.data @@ -4,24 +4,24 @@ variable len equal 4.0 variable lenz equal 10.0 dimension 2 -units metal -boundary f f p +units metal +boundary f f p lattice hex 1.0 origin 0.25 0.25 0.0 -atom_style atomic +atom_style atomic -region box block 0 ${len} 0 ${len} 0.0 ${lenz} +region box block 0 ${len} 0 ${len} -0.5 0.5 region atoms block 0 ${len} 0 ${len} 0.0 0.0 create_box 1 box create_atoms 1 region atoms -mass 1 1.0 +mass 1 1.0 pair_style lj/cut 2.5 pair_coeff 1 1 0.0 1.0 -neighbor 1.0 nsq +neighbor 1.0 nsq # # TEST 1: @@ -30,11 +30,11 @@ neighbor 1.0 nsq # This compute voronoi generates all three # types of quantity: per-atom, local, and global -compute v1 all voronoi/atom neighbors yes edge_histo 6 +compute v1 all voronoi/atom neighbors yes edge_histo 6 # write voronoi per-atom quantities to a file -dump dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2] +dump dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2] # writing voronoi local quantities to a file @@ -42,17 +42,17 @@ dump dlocal all local 1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3] # sum up a voronoi per-atom quantity -compute volvor all reduce sum c_v1[1] +compute volvor all reduce sum c_v1[1] -variable volsys equal lz*lx*ly -variable err equal c_volvor-v_volsys +variable volsys equal lz*lx*ly +variable err equal c_volvor-v_volsys # output voronoi global quantities -thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] -thermo 1 +thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] +thermo 1 -run 0 +run 0 uncompute v1 uncompute volvor @@ -65,7 +65,7 @@ undump dlocal # This compute voronoi generates peratom and local and global quantities -compute v2 all voronoi/atom neighbors yes edge_histo 6 +compute v2 all voronoi/atom neighbors yes edge_histo 6 # write voronoi local quantities to a file @@ -73,11 +73,11 @@ dump d2 all local 1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3] # sum up a voronoi local quantity -compute sumarea all reduce sum c_v2[3] inputs local +compute sumarea all reduce sum c_v2[3] inputs local # output voronoi global quantities -thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] -thermo 1 +thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] +thermo 1 -run 0 +run 0 diff --git a/examples/voronoi/log.27Nov18.voronoi.data.g++.1 b/examples/voronoi/log.27Nov18.voronoi.data.g++.1 deleted file mode 100644 index 04bc629d87..0000000000 --- a/examples/voronoi/log.27Nov18.voronoi.data.g++.1 +++ /dev/null @@ -1,170 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Exercise different output data options - -variable len equal 4.0 -variable lenz equal 10.0 - -dimension 2 -units metal -boundary f f p - -lattice hex 1.0 origin 0.25 0.25 0.0 -Lattice spacing in x,y,z = 1 1.73205 1 - -atom_style atomic - -region box block 0 ${len} 0 ${len} 0.0 ${lenz} -region box block 0 4 0 ${len} 0.0 ${lenz} -region box block 0 4 0 4 0.0 ${lenz} -region box block 0 4 0 4 0.0 10 -region atoms block 0 ${len} 0 ${len} 0.0 0.0 -region atoms block 0 4 0 ${len} 0.0 0.0 -region atoms block 0 4 0 4 0.0 0.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (4 6.9282 10) - 1 by 1 by 1 MPI processor grid -create_atoms 1 region atoms -Created 32 atoms - Time spent = 0.000315666 secs - -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 0.0 1.0 - -neighbor 1.0 nsq - -# -# TEST 1: -# - -# This compute voronoi generates all three -# types of quantity: per-atom, local, and global - -compute v1 all voronoi/atom neighbors yes edge_histo 6 - -# write voronoi per-atom quantities to a file - -dump dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2] - -# writing voronoi local quantities to a file - -dump dlocal all local 1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3] - -# sum up a voronoi per-atom quantity - -compute volvor all reduce sum c_v1[1] - -variable volsys equal lz*lx*ly -variable err equal c_volvor-v_volsys - -# output voronoi global quantities - -thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] -thermo 1 - -run 0 -WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.5 - ghost atom cutoff = 3.5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/nsq/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 10.04 | 10.04 | 10.04 Mbytes -c_volvor v_volsys Volume v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] - 277.12813 277.12813 27.712813 3.9790393e-13 0 186 12 36 0 -Loop time of 7.15256e-07 on 1 procs for 0 steps with 32 atoms - -0.0% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 7.153e-07 | | |100.00 - -Nlocal: 32 ave 32 max 32 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 325 ave 325 max 325 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 325 -Ave neighs/atom = 10.1562 -Neighbor list builds = 0 -Dangerous builds = 0 - -uncompute v1 -uncompute volvor -undump dperatom -undump dlocal - -# -# TEST 2: -# - -# This compute voronoi generates -# local and global quantities, but -# not per-atom quantities - -compute v2 all voronoi/atom neighbors yes edge_histo 6 peratom no - -# write voronoi local quantities to a file - -dump d2 all local 1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3] - -# sum up a voronoi local quantity - -compute sumarea all reduce sum c_v2[3] - -# output voronoi global quantities - -thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] -thermo 1 - -run 0 -WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) -Per MPI rank memory allocation (min/avg/max) = 8.787 | 8.787 | 8.787 Mbytes -c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] - 1215.0706 0 186 12 36 0 -Loop time of 7.15256e-07 on 1 procs for 0 steps with 32 atoms - -139.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 7.153e-07 | | |100.00 - -Nlocal: 32 ave 32 max 32 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 325 ave 325 max 325 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 325 -Ave neighs/atom = 10.1562 -Neighbor list builds = 0 -Dangerous builds = 0 - - - -Total wall time: 0:00:00 diff --git a/examples/voronoi/log.27Nov18.voronoi.data.g++.4 b/examples/voronoi/log.27Nov18.voronoi.data.g++.4 deleted file mode 100644 index be028e4d2f..0000000000 --- a/examples/voronoi/log.27Nov18.voronoi.data.g++.4 +++ /dev/null @@ -1,170 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Exercise different output data options - -variable len equal 4.0 -variable lenz equal 10.0 - -dimension 2 -units metal -boundary f f p - -lattice hex 1.0 origin 0.25 0.25 0.0 -Lattice spacing in x,y,z = 1 1.73205 1 - -atom_style atomic - -region box block 0 ${len} 0 ${len} 0.0 ${lenz} -region box block 0 4 0 ${len} 0.0 ${lenz} -region box block 0 4 0 4 0.0 ${lenz} -region box block 0 4 0 4 0.0 10 -region atoms block 0 ${len} 0 ${len} 0.0 0.0 -region atoms block 0 4 0 ${len} 0.0 0.0 -region atoms block 0 4 0 4 0.0 0.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (4 6.9282 10) - 2 by 2 by 1 MPI processor grid -create_atoms 1 region atoms -Created 32 atoms - Time spent = 0.000311136 secs - -mass 1 1.0 - -pair_style lj/cut 2.5 -pair_coeff 1 1 0.0 1.0 - -neighbor 1.0 nsq - -# -# TEST 1: -# - -# This compute voronoi generates all three -# types of quantity: per-atom, local, and global - -compute v1 all voronoi/atom neighbors yes edge_histo 6 - -# write voronoi per-atom quantities to a file - -dump dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2] - -# writing voronoi local quantities to a file - -dump dlocal all local 1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3] - -# sum up a voronoi per-atom quantity - -compute volvor all reduce sum c_v1[1] - -variable volsys equal lz*lx*ly -variable err equal c_volvor-v_volsys - -# output voronoi global quantities - -thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] -thermo 1 - -run 0 -WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.5 - ghost atom cutoff = 3.5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/nsq/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 9.922 | 9.922 | 9.922 Mbytes -c_volvor v_volsys Volume v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] - 277.12813 277.12813 27.712813 3.4106051e-13 0 186 12 36 0 -Loop time of 1.40667e-05 on 4 procs for 0 steps with 32 atoms - -46.2% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.407e-05 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 24 ave 24 max 24 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 81.25 ave 84 max 77 min -Histogram: 1 0 0 0 1 0 0 0 0 2 - -Total # of neighbors = 325 -Ave neighs/atom = 10.1562 -Neighbor list builds = 0 -Dangerous builds = 0 - -uncompute v1 -uncompute volvor -undump dperatom -undump dlocal - -# -# TEST 2: -# - -# This compute voronoi generates -# local and global quantities, but -# not per-atom quantities - -compute v2 all voronoi/atom neighbors yes edge_histo 6 peratom no - -# write voronoi local quantities to a file - -dump d2 all local 1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3] - -# sum up a voronoi local quantity - -compute sumarea all reduce sum c_v2[3] - -# output voronoi global quantities - -thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] -thermo 1 - -run 0 -WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) -Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes -c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] - 1215.0706 0 186 12 36 0 -Loop time of 2.71797e-05 on 4 procs for 0 steps with 32 atoms - -57.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.718e-05 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 24 ave 24 max 24 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 81.25 ave 84 max 77 min -Histogram: 1 0 0 0 1 0 0 0 0 2 - -Total # of neighbors = 325 -Ave neighs/atom = 10.1562 -Neighbor list builds = 0 -Dangerous builds = 0 - - - -Total wall time: 0:00:00 diff --git a/examples/voronoi/log.27Nov18.voronoi.2d.g++.1 b/examples/voronoi/log.6Dec23.voronoi.2d.g++.1 similarity index 53% rename from examples/voronoi/log.27Nov18.voronoi.2d.g++.1 rename to examples/voronoi/log.6Dec23.voronoi.2d.g++.1 index a591db8b4f..0f1bc89bb9 100644 --- a/examples/voronoi/log.27Nov18.voronoi.2d.g++.1 +++ b/examples/voronoi/log.6Dec23.voronoi.2d.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (27 Nov 2018) +LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Test volume definitions for 2d and finite systems @@ -9,57 +10,58 @@ variable len equal 4.0 variable lenz equal 10.0 dimension 2 -units metal -boundary p p p +units metal +boundary p p p #lattice sq 1.0 origin 0.5 0.5 0.0 lattice hex 1.0 origin 0.5 0.5 0.0 -Lattice spacing in x,y,z = 1 1.73205 1 +Lattice spacing in x,y,z = 1 1.7320508 1 -atom_style atomic +atom_style atomic -region box block 0 ${len} 0 ${len} 0.0 ${lenz} -region box block 0 4 0 ${len} 0.0 ${lenz} -region box block 0 4 0 4 0.0 ${lenz} -region box block 0 4 0 4 0.0 10 +region box block 0 ${len} 0 ${len} -0.5 0.5 +region box block 0 4 0 ${len} -0.5 0.5 +region box block 0 4 0 4 -0.5 0.5 region atoms block 0 ${len} 0 ${len} 0.0 0.0 region atoms block 0 4 0 ${len} 0.0 0.0 region atoms block 0 4 0 4 0.0 0.0 create_box 1 box -Created orthogonal box = (0 0 0) to (4 6.9282 10) +Created orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) 1 by 1 by 1 MPI processor grid create_atoms 1 region atoms Created 32 atoms - Time spent = 0.000315905 secs + using lattice units in orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) + create_atoms CPU = 0.000 seconds -mass 1 1.0 +mass 1 1.0 pair_style lj/cut ${rcut} pair_style lj/cut 10 pair_coeff 1 1 0.0 1.0 -neighbor ${rskin} nsq -neighbor 2 nsq +neighbor ${rskin} nsq +neighbor 2 nsq # set the minimum communication cut-off comm_modify cutoff ${rcomm} comm_modify cutoff 20 -compute v1 all voronoi/atom neighbors yes -compute volvor all reduce sum c_v1[1] -variable volsys equal lz*lx*ly -variable err equal c_volvor-v_volsys -thermo_style custom c_volvor v_volsys vol v_err -thermo 1 +compute v1 all voronoi/atom neighbors yes +compute volvor all reduce sum c_v1[1] +variable volsys equal lz*lx*ly +variable err equal c_volvor-v_volsys +thermo_style custom c_volvor v_volsys vol v_err +thermo 1 # # TEST 1: Volume check for 2d bulk system # -run 0 -WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 20 @@ -69,12 +71,12 @@ Neighbor list info ... pair build: half/nsq/newton stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 3.007 | 3.007 | 3.007 Mbytes -c_volvor v_volsys Volume v_err - 277.12813 277.12813 27.712813 5.6843419e-14 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 32 atoms +Per MPI rank memory allocation (min/avg/max) = 3.008 | 3.008 | 3.008 Mbytes + c_volvor v_volsys Volume v_err + 27.712813 27.712813 27.712813 -3.5527137e-15 +Loop time of 6.33e-07 on 1 procs for 0 steps with 32 atoms -209.7% CPU use with 1 MPI tasks x 1 OpenMP threads +316.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -84,13 +86,13 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 6.33e-07 | | |100.00 -Nlocal: 32 ave 32 max 32 min +Nlocal: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2415 ave 2415 max 2415 min +Nghost: 2415 ave 2415 max 2415 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 8256 ave 8256 max 8256 min +Neighs: 8256 ave 8256 max 8256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8256 @@ -103,15 +105,17 @@ Dangerous builds = 0 # add margins in x and y directions # -change_box all boundary f f p -run 0 -WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +change_box all boundary f f p +Changing box ... +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 7.688 | 7.688 | 7.688 Mbytes -c_volvor v_volsys Volume v_err - 277.12813 277.12813 27.712813 3.4106051e-13 -Loop time of 4.76837e-07 on 1 procs for 0 steps with 32 atoms + c_volvor v_volsys Volume v_err + 27.712813 27.712813 27.712813 3.5527137e-14 +Loop time of 3.93e-07 on 1 procs for 0 steps with 32 atoms -209.7% CPU use with 1 MPI tasks x 1 OpenMP threads +254.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -121,13 +125,13 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 4.768e-07 | | |100.00 +Other | | 3.93e-07 | | |100.00 -Nlocal: 32 ave 32 max 32 min +Nlocal: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min +Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 496 ave 496 max 496 min +Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 diff --git a/examples/voronoi/log.27Nov18.voronoi.2d.g++.4 b/examples/voronoi/log.6Dec23.voronoi.2d.g++.4 similarity index 51% rename from examples/voronoi/log.27Nov18.voronoi.2d.g++.4 rename to examples/voronoi/log.6Dec23.voronoi.2d.g++.4 index 841f8dcb81..f5a5052c4f 100644 --- a/examples/voronoi/log.27Nov18.voronoi.2d.g++.4 +++ b/examples/voronoi/log.6Dec23.voronoi.2d.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (27 Nov 2018) +LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Test volume definitions for 2d and finite systems @@ -9,57 +10,58 @@ variable len equal 4.0 variable lenz equal 10.0 dimension 2 -units metal -boundary p p p +units metal +boundary p p p #lattice sq 1.0 origin 0.5 0.5 0.0 lattice hex 1.0 origin 0.5 0.5 0.0 -Lattice spacing in x,y,z = 1 1.73205 1 +Lattice spacing in x,y,z = 1 1.7320508 1 -atom_style atomic +atom_style atomic -region box block 0 ${len} 0 ${len} 0.0 ${lenz} -region box block 0 4 0 ${len} 0.0 ${lenz} -region box block 0 4 0 4 0.0 ${lenz} -region box block 0 4 0 4 0.0 10 +region box block 0 ${len} 0 ${len} -0.5 0.5 +region box block 0 4 0 ${len} -0.5 0.5 +region box block 0 4 0 4 -0.5 0.5 region atoms block 0 ${len} 0 ${len} 0.0 0.0 region atoms block 0 4 0 ${len} 0.0 0.0 region atoms block 0 4 0 4 0.0 0.0 create_box 1 box -Created orthogonal box = (0 0 0) to (4 6.9282 10) +Created orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) 2 by 2 by 1 MPI processor grid create_atoms 1 region atoms Created 32 atoms - Time spent = 0.000319481 secs + using lattice units in orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) + create_atoms CPU = 0.000 seconds -mass 1 1.0 +mass 1 1.0 pair_style lj/cut ${rcut} pair_style lj/cut 10 pair_coeff 1 1 0.0 1.0 -neighbor ${rskin} nsq -neighbor 2 nsq +neighbor ${rskin} nsq +neighbor 2 nsq # set the minimum communication cut-off comm_modify cutoff ${rcomm} comm_modify cutoff 20 -compute v1 all voronoi/atom neighbors yes -compute volvor all reduce sum c_v1[1] -variable volsys equal lz*lx*ly -variable err equal c_volvor-v_volsys -thermo_style custom c_volvor v_volsys vol v_err -thermo 1 +compute v1 all voronoi/atom neighbors yes +compute volvor all reduce sum c_v1[1] +variable volsys equal lz*lx*ly +variable err equal c_volvor-v_volsys +thermo_style custom c_volvor v_volsys vol v_err +thermo 1 # # TEST 1: Volume check for 2d bulk system # -run 0 -WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 20 @@ -69,12 +71,12 @@ Neighbor list info ... pair build: half/nsq/newton stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 3.042 | 3.042 | 3.042 Mbytes -c_volvor v_volsys Volume v_err - 277.12813 277.12813 27.712813 5.1159077e-13 -Loop time of 2.79546e-05 on 4 procs for 0 steps with 32 atoms +Per MPI rank memory allocation (min/avg/max) = 3.038 | 3.038 | 3.038 Mbytes + c_volvor v_volsys Volume v_err + 27.712813 27.712813 27.712813 2.1316282e-14 +Loop time of 2.18725e-06 on 4 procs for 0 steps with 32 atoms -51.9% CPU use with 4 MPI tasks x 1 OpenMP threads +45.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -84,13 +86,13 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.795e-05 | | |100.00 +Other | | 2.187e-06 | | |100.00 -Nlocal: 8 ave 8 max 8 min +Nlocal: 8 ave 8 max 8 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 2159 ave 2159 max 2159 min +Nghost: 2159 ave 2159 max 2159 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 2064 ave 2077 max 2051 min +Neighs: 2064 ave 2077 max 2051 min Histogram: 1 0 0 1 0 0 1 0 0 1 Total # of neighbors = 8256 @@ -103,15 +105,17 @@ Dangerous builds = 0 # add margins in x and y directions # -change_box all boundary f f p -run 0 -WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) -Per MPI rank memory allocation (min/avg/max) = 7.678 | 7.678 | 7.678 Mbytes -c_volvor v_volsys Volume v_err - 277.12813 277.12813 27.712813 3.4106051e-13 -Loop time of 1.88947e-05 on 4 procs for 0 steps with 32 atoms +change_box all boundary f f p +Changing box ... +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 7.671 | 7.671 | 7.671 Mbytes + c_volvor v_volsys Volume v_err + 27.712813 27.712813 27.712813 3.907985e-14 +Loop time of 2.22e-06 on 4 procs for 0 steps with 32 atoms -47.6% CPU use with 4 MPI tasks x 1 OpenMP threads +112.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -121,13 +125,13 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.889e-05 | | |100.00 +Other | | 2.22e-06 | | |100.00 -Nlocal: 8 ave 8 max 8 min +Nlocal: 8 ave 8 max 8 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 24 ave 24 max 24 min +Nghost: 24 ave 24 max 24 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 124 ave 124 max 124 min +Neighs: 124 ave 124 max 124 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 diff --git a/examples/voronoi/log.6Dec23.voronoi.data.g++.1 b/examples/voronoi/log.6Dec23.voronoi.data.g++.1 new file mode 100644 index 0000000000..b598b251dc --- /dev/null +++ b/examples/voronoi/log.6Dec23.voronoi.data.g++.1 @@ -0,0 +1,168 @@ +LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Exercise different output data options + +variable len equal 4.0 +variable lenz equal 10.0 + +dimension 2 +units metal +boundary f f p + +lattice hex 1.0 origin 0.25 0.25 0.0 +Lattice spacing in x,y,z = 1 1.7320508 1 + +atom_style atomic + +region box block 0 ${len} 0 ${len} -0.5 0.5 +region box block 0 4 0 ${len} -0.5 0.5 +region box block 0 4 0 4 -0.5 0.5 +region atoms block 0 ${len} 0 ${len} 0.0 0.0 +region atoms block 0 4 0 ${len} 0.0 0.0 +region atoms block 0 4 0 4 0.0 0.0 +create_box 1 box +Created orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region atoms +Created 32 atoms + using lattice units in orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) + create_atoms CPU = 0.000 seconds + +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 0.0 1.0 + +neighbor 1.0 nsq + +# +# TEST 1: +# + +# This compute voronoi generates all three +# types of quantity: per-atom, local, and global + +compute v1 all voronoi/atom neighbors yes edge_histo 6 + +# write voronoi per-atom quantities to a file + +dump dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2] + +# writing voronoi local quantities to a file + +dump dlocal all local 1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3] + +# sum up a voronoi per-atom quantity + +compute volvor all reduce sum c_v1[1] + +variable volsys equal lz*lx*ly +variable err equal c_volvor-v_volsys + +# output voronoi global quantities + +thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] +thermo 1 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.5 + ghost atom cutoff = 3.5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/nsq/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.03 | 3.03 | 3.03 Mbytes + c_volvor v_volsys Volume v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] + 27.712813 27.712813 27.712813 3.1974423e-14 0 186 12 36 0 +Loop time of 7.96e-07 on 1 procs for 0 steps with 32 atoms + +125.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 7.96e-07 | | |100.00 + +Nlocal: 32 ave 32 max 32 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 325 ave 325 max 325 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 325 +Ave neighs/atom = 10.15625 +Neighbor list builds = 0 +Dangerous builds = 0 + +uncompute v1 +uncompute volvor +undump dperatom +undump dlocal + +# +# TEST 2: +# + +# This compute voronoi generates peratom and local and global quantities + +compute v2 all voronoi/atom neighbors yes edge_histo 6 + +# write voronoi local quantities to a file + +dump d2 all local 1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3] + +# sum up a voronoi local quantity + +compute sumarea all reduce sum c_v2[3] inputs local + +# output voronoi global quantities + +thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] +thermo 1 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.03 | 3.03 | 3.03 Mbytes + c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] + 171.39013 0 186 12 36 0 +Loop time of 3.74e-07 on 1 procs for 0 steps with 32 atoms + +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.74e-07 | | |100.00 + +Nlocal: 32 ave 32 max 32 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 325 ave 325 max 325 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 325 +Ave neighs/atom = 10.15625 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/voronoi/log.6Dec23.voronoi.data.g++.4 b/examples/voronoi/log.6Dec23.voronoi.data.g++.4 new file mode 100644 index 0000000000..dc0855c2c7 --- /dev/null +++ b/examples/voronoi/log.6Dec23.voronoi.data.g++.4 @@ -0,0 +1,168 @@ +LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Exercise different output data options + +variable len equal 4.0 +variable lenz equal 10.0 + +dimension 2 +units metal +boundary f f p + +lattice hex 1.0 origin 0.25 0.25 0.0 +Lattice spacing in x,y,z = 1 1.7320508 1 + +atom_style atomic + +region box block 0 ${len} 0 ${len} -0.5 0.5 +region box block 0 4 0 ${len} -0.5 0.5 +region box block 0 4 0 4 -0.5 0.5 +region atoms block 0 ${len} 0 ${len} 0.0 0.0 +region atoms block 0 4 0 ${len} 0.0 0.0 +region atoms block 0 4 0 4 0.0 0.0 +create_box 1 box +Created orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) + 2 by 2 by 1 MPI processor grid +create_atoms 1 region atoms +Created 32 atoms + using lattice units in orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) + create_atoms CPU = 0.000 seconds + +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 0.0 1.0 + +neighbor 1.0 nsq + +# +# TEST 1: +# + +# This compute voronoi generates all three +# types of quantity: per-atom, local, and global + +compute v1 all voronoi/atom neighbors yes edge_histo 6 + +# write voronoi per-atom quantities to a file + +dump dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2] + +# writing voronoi local quantities to a file + +dump dlocal all local 1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3] + +# sum up a voronoi per-atom quantity + +compute volvor all reduce sum c_v1[1] + +variable volsys equal lz*lx*ly +variable err equal c_volvor-v_volsys + +# output voronoi global quantities + +thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] +thermo 1 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.5 + ghost atom cutoff = 3.5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/nsq/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 2.921 | 2.921 | 2.921 Mbytes + c_volvor v_volsys Volume v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] + 27.712813 27.712813 27.712813 3.907985e-14 0 186 12 36 0 +Loop time of 2.21425e-06 on 4 procs for 0 steps with 32 atoms + +45.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.214e-06 | | |100.00 + +Nlocal: 8 ave 8 max 8 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 24 ave 24 max 24 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 81.25 ave 84 max 77 min +Histogram: 1 0 0 0 1 0 0 0 0 2 + +Total # of neighbors = 325 +Ave neighs/atom = 10.15625 +Neighbor list builds = 0 +Dangerous builds = 0 + +uncompute v1 +uncompute volvor +undump dperatom +undump dlocal + +# +# TEST 2: +# + +# This compute voronoi generates peratom and local and global quantities + +compute v2 all voronoi/atom neighbors yes edge_histo 6 + +# write voronoi local quantities to a file + +dump d2 all local 1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3] + +# sum up a voronoi local quantity + +compute sumarea all reduce sum c_v2[3] inputs local + +# output voronoi global quantities + +thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] +thermo 1 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 2.921 | 2.921 | 2.921 Mbytes + c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] + 171.39013 0 186 12 36 0 +Loop time of 1.82375e-06 on 4 procs for 0 steps with 32 atoms + +82.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.824e-06 | | |100.00 + +Nlocal: 8 ave 8 max 8 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 24 ave 24 max 24 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 81.25 ave 84 max 77 min +Histogram: 1 0 0 0 1 0 0 0 0 2 + +Total # of neighbors = 325 +Ave neighs/atom = 10.15625 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00