diff --git a/examples/mscg/log.16Mar23.g++.1 b/examples/mscg/log.16Mar23.g++.1 new file mode 100644 index 0000000000..8c99fd3e15 --- /dev/null +++ b/examples/mscg/log.16Mar23.g++.1 @@ -0,0 +1,105 @@ +LAMMPS (8 Feb 2023) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +units real +atom_style full +pair_style zero 10.0 + +read_data data.meoh +Reading data file ... + orthogonal box = (-20.6917 -20.6917 -20.6917) to (20.6917 20.6917 20.6917) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1000 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.007 seconds +pair_coeff * * + +thermo 1 +thermo_style custom step + +# Test 1a: range finder functionality +fix 1 all mscg 1 range on +rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz +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 = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.045 | 6.045 | 6.045 Mbytes + Step + 0 + 250 + 500 + 750 + 1000 + 1250 + 1500 + 1750 + 2000 + 2250 + 2500 + 2750 + 3000 + 3250 + 3500 + 3750 + 4000 + 4250 + 4500 +Loop time of 0.245891 on 1 procs for 19 steps with 1000 atoms + +print "TEST_1a mscg range finder" +TEST_1a mscg range finder +unfix 1 + +# Test 1b: force matching functionality +fix 1 all mscg 1 +rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz +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) = 6.045 | 6.045 | 6.045 Mbytes + Step + 0 + 250 + 500 + 750 + 1000 + 1250 + 1500 + 1750 + 2000 + 2250 + 2500 + 2750 + 3000 + 3250 + 3500 + 3750 + 4000 + 4250 + 4500 +Loop time of 0.433986 on 1 procs for 19 steps with 1000 atoms + +print "TEST_1b mscg force matching" +TEST_1b mscg force matching + +print TEST_DONE +TEST_DONE +Total wall time: 0:00:00 diff --git a/examples/mscg/log.31Mar17.g++.1 b/examples/mscg/log.31Mar17.g++.1 deleted file mode 100644 index c67bc483db..0000000000 --- a/examples/mscg/log.31Mar17.g++.1 +++ /dev/null @@ -1,145 +0,0 @@ -LAMMPS (13 Apr 2017) -units real -atom_style full -pair_style zero 10.0 - -read_data data.meoh - orthogonal box = (-20.6917 -20.6917 -20.6917) to (20.6917 20.6917 20.6917) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1000 atoms - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -pair_coeff * * - -thermo 1 -thermo_style custom step - -# Test 1a: range finder functionality -fix 1 all mscg 1 range on -rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 7 7 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.794 | 5.794 | 5.794 Mbytes -Step - 0 - 250 - 500 - 750 - 1000 - 1250 - 1500 - 1750 - 2000 - 2250 - 2500 - 2750 - 3000 - 3250 - 3500 - 3750 - 4000 - 4250 - 4500 -Loop time of 0.581537 on 1 procs for 19 steps with 1000 atoms - -Performance: 2.823 ns/day, 8.502 hours/ns, 32.672 timesteps/s -99.2% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 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 | | 0.5815 | | |100.00 - -Nlocal: 1000 ave 1000 max 1000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2934 ave 2934 max 2934 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 50654 ave 50654 max 50654 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 50654 -Ave neighs/atom = 50.654 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -print "TEST_1a mscg range finder" -TEST_1a mscg range finder -unfix 1 - -# Test 1b: force matching functionality -fix 1 all mscg 1 -rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz -Per MPI rank memory allocation (min/avg/max) = 5.794 | 5.794 | 5.794 Mbytes -Step - 0 - 250 - 500 - 750 - 1000 - 1250 - 1500 - 1750 - 2000 - 2250 - 2500 - 2750 - 3000 - 3250 - 3500 - 3750 - 4000 - 4250 - 4500 -Loop time of 0.841917 on 1 procs for 19 steps with 1000 atoms - -Performance: 1.950 ns/day, 12.309 hours/ns, 22.568 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 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 | | 0.8419 | | |100.00 - -Nlocal: 1000 ave 1000 max 1000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2934 ave 2934 max 2934 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 50654 ave 50654 max 50654 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 50654 -Ave neighs/atom = 50.654 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -print "TEST_1b mscg force matching" -TEST_1b mscg force matching - -print TEST_DONE -TEST_DONE -Total wall time: 0:00:01 diff --git a/examples/mscg/output_16Mar23/1_1.dat b/examples/mscg/output_16Mar23/1_1.dat new file mode 100644 index 0000000000..d73cd05fe6 --- /dev/null +++ b/examples/mscg/output_16Mar23/1_1.dat @@ -0,0 +1,71 @@ +3.000000 9.109433117503674e+00 +3.100000 6.562933520937051e+00 +3.200000 3.803570347770783e+00 +3.300000 1.524835163098694e+00 +3.400000 3.680752991750511e-02 +3.500000 -6.369395346711866e-01 +3.600000 -6.624341032589213e-01 +3.700000 -2.983998819283989e-01 +3.800000 1.996942072449469e-01 +3.900000 6.507540486137935e-01 +4.000000 9.561503221901252e-01 +4.100000 1.082978861799261e+00 +4.200000 1.046366050930359e+00 +4.300000 8.917742185869113e-01 +4.400000 6.773070351372578e-01 +4.500000 4.561974686292022e-01 +4.600000 2.640422255436971e-01 +4.700000 1.180848207166380e-01 +4.800000 2.124502216672507e-02 +4.900000 -3.366915456585443e-02 +5.000000 -5.974945208074427e-02 +5.100000 -7.177537677873873e-02 +5.200000 -8.204929079011507e-02 +5.300000 -9.745573177789707e-02 +5.400000 -1.196283642109915e-01 +5.500000 -1.463411396781238e-01 +5.600000 -1.729465415853768e-01 +5.700000 -1.938138298537278e-01 +5.800000 -2.037672856165882e-01 +5.900000 -1.995060297815394e-01 +6.000000 -1.805447650094144e-01 +6.100000 -1.489384048916932e-01 +6.200000 -1.085276302304308e-01 +6.300000 -6.416601955090541e-02 +6.400000 -2.094717961426480e-02 +6.500000 1.656812406982645e-02 +6.600000 4.511482523443927e-02 +6.700000 6.322611594801032e-02 +6.800000 7.107524696431811e-02 +6.900000 7.005702917383723e-02 +7.000000 6.235932355899154e-02 +7.100000 5.053453114940768e-02 +7.200000 3.707108297716843e-02 +7.300000 2.397003518601587e-02 +7.400000 1.245439896007831e-02 +7.500000 3.015413982707119e-03 +7.600000 -4.408442264121739e-03 +7.700000 -1.024733994435217e-02 +7.800000 -1.511598231239246e-02 +7.900000 -1.962949115765983e-02 +8.000000 -2.422153184874873e-02 +8.100000 -2.902066868449916e-02 +8.200000 -3.387453677654857e-02 +8.300000 -3.843224513464188e-02 +8.400000 -4.222901944115068e-02 +8.500000 -4.477084482559266e-02 +8.600000 -4.561910863915099e-02 +8.700000 -4.447439067652353e-02 +8.800000 -4.123808661911404e-02 +8.900000 -3.601776131390161e-02 +9.000000 -2.911033476210515e-02 +9.100000 -2.098441550402311e-02 +9.200000 -1.226263400387303e-02 +9.300000 -3.703976034631109e-03 +9.400000 3.815231963949414e-03 +9.500000 9.355387087425532e-03 +9.600000 1.205664749783030e-02 +9.700000 1.131702059340882e-02 +9.800000 6.971799313021964e-03 +9.900000 -5.270015594498346e-04 +10.000000 -9.931209090702869e-03 diff --git a/examples/mscg/output_16Mar23/1_1.table b/examples/mscg/output_16Mar23/1_1.table new file mode 100644 index 0000000000..148d909ad3 --- /dev/null +++ b/examples/mscg/output_16Mar23/1_1.table @@ -0,0 +1,104 @@ +# Header information on force file + +1_1 +N 99 R 0.200000 10.000000 + +1 0.200000 127.263594 80.411422 +2 0.300000 119.349776 77.864922 +3 0.400000 111.690609 75.318423 +4 0.500000 104.286092 72.771923 +5 0.600000 97.136225 70.225423 +6 0.700000 90.241007 67.678924 +7 0.800000 83.600440 65.132424 +8 0.900000 77.214522 62.585925 +9 1.000000 71.083255 60.039425 +10 1.100000 65.206637 57.492925 +11 1.200000 59.584670 54.946426 +12 1.300000 54.217352 52.399926 +13 1.400000 49.104684 49.853427 +14 1.500000 44.246667 47.306927 +15 1.600000 39.643299 44.760427 +16 1.700000 35.294581 42.213928 +17 1.800000 31.200513 39.667428 +18 1.900000 27.361096 37.120929 +19 2.000000 23.776328 34.574429 +20 2.100000 20.446210 32.027929 +21 2.200000 17.370742 29.481430 +22 2.300000 14.549924 26.934930 +23 2.400000 11.983756 24.388431 +24 2.500000 9.672238 21.841931 +25 2.600000 7.615370 19.295432 +26 2.700000 5.813151 16.748932 +27 2.800000 4.265583 14.202432 +28 2.900000 2.972665 11.655933 +29 3.000000 1.934397 9.109433 +30 3.100000 1.150778 6.562934 +31 3.200000 0.632453 3.803570 +32 3.300000 0.366033 1.524835 +33 3.400000 0.287951 0.036808 +34 3.500000 0.317957 -0.636940 +35 3.600000 0.382926 -0.662434 +36 3.700000 0.430968 -0.298400 +37 3.800000 0.435903 0.199694 +38 3.900000 0.393381 0.650754 +39 4.000000 0.313035 0.956150 +40 4.100000 0.211079 1.082979 +41 4.200000 0.104612 1.046366 +42 4.300000 0.007705 0.891774 +43 4.400000 -0.070749 0.677307 +44 4.500000 -0.127425 0.456197 +45 4.600000 -0.163437 0.264042 +46 4.700000 -0.182543 0.118085 +47 4.800000 -0.189509 0.021245 +48 4.900000 -0.188888 -0.033669 +49 5.000000 -0.184217 -0.059749 +50 5.100000 -0.177641 -0.071775 +51 5.200000 -0.169950 -0.082049 +52 5.300000 -0.160975 -0.097456 +53 5.400000 -0.150120 -0.119628 +54 5.500000 -0.136822 -0.146341 +55 5.600000 -0.120858 -0.172947 +56 5.700000 -0.102520 -0.193814 +57 5.800000 -0.082640 -0.203767 +58 5.900000 -0.062477 -0.199506 +59 6.000000 -0.043474 -0.180545 +60 6.100000 -0.027000 -0.148938 +61 6.200000 -0.014127 -0.108528 +62 6.300000 -0.005492 -0.064166 +63 6.400000 -0.001236 -0.020947 +64 6.500000 -0.001018 0.016568 +65 6.600000 -0.004102 0.045115 +66 6.700000 -0.009519 0.063226 +67 6.800000 -0.016234 0.071075 +68 6.900000 -0.023290 0.070057 +69 7.000000 -0.029911 0.062359 +70 7.100000 -0.035556 0.050535 +71 7.200000 -0.039936 0.037071 +72 7.300000 -0.042988 0.023970 +73 7.400000 -0.044809 0.012454 +74 7.500000 -0.045583 0.003015 +75 7.600000 -0.045513 -0.004408 +76 7.700000 -0.044781 -0.010247 +77 7.800000 -0.043512 -0.015116 +78 7.900000 -0.041775 -0.019629 +79 8.000000 -0.039583 -0.024222 +80 8.100000 -0.036920 -0.029021 +81 8.200000 -0.033776 -0.033875 +82 8.300000 -0.030160 -0.038432 +83 8.400000 -0.026127 -0.042229 +84 8.500000 -0.021777 -0.044771 +85 8.600000 -0.017258 -0.045619 +86 8.700000 -0.012753 -0.044474 +87 8.800000 -0.008467 -0.041238 +88 8.900000 -0.004605 -0.036018 +89 9.000000 -0.001348 -0.029110 +90 9.100000 0.001156 -0.020984 +91 9.200000 0.002819 -0.012263 +92 9.300000 0.003617 -0.003704 +93 9.400000 0.003612 0.003815 +94 9.500000 0.002953 0.009355 +95 9.600000 0.001882 0.012057 +96 9.700000 0.000714 0.011317 +97 9.800000 -0.000201 0.006972 +98 9.900000 -0.000523 -0.000527 +99 10.000000 0.000000 -0.009931 diff --git a/examples/mscg/output_16Mar23/b-spline.out b/examples/mscg/output_16Mar23/b-spline.out new file mode 100644 index 0000000000..8571ede9b7 --- /dev/null +++ b/examples/mscg/output_16Mar23/b-spline.out @@ -0,0 +1,2 @@ +n: 1 1 6 11 3.000000000000000e+00 1.000000000000000e+01 +9.109454054135307e+00 6.178334150703818e+00 -6.242976259059743e+00 4.778144787445235e+00 -1.082885612852992e+00 4.521835893850554e-01 -6.477047196208028e-01 2.947887062333265e-01 -4.195609079009661e-02 1.111775827831465e-02 -8.823466147380592e-02 -1.696076806027540e-02 3.192205281984208e-02 3.656991607866288e-03 -9.931306149957592e-03 diff --git a/examples/mscg/output_9Jan17/rmin.in b/examples/mscg/output_16Mar23/rmin.in similarity index 100% rename from examples/mscg/output_9Jan17/rmin.in rename to examples/mscg/output_16Mar23/rmin.in diff --git a/examples/mscg/output_9Jan17/rmin_b.in b/examples/mscg/output_16Mar23/rmin_b.in similarity index 100% rename from examples/mscg/output_9Jan17/rmin_b.in rename to examples/mscg/output_16Mar23/rmin_b.in diff --git a/examples/mscg/output_16Mar23/sol_info.out b/examples/mscg/output_16Mar23/sol_info.out new file mode 100644 index 0000000000..eb4460f9ce --- /dev/null +++ b/examples/mscg/output_16Mar23/sol_info.out @@ -0,0 +1,17 @@ +fm_matrix_rows:3000; fm_matrix_columns:15; +Singular vector: +2.307693e+00 +1.998418e+00 +1.400114e+00 +1.183608e+00 +9.718949e-01 +7.471241e-01 +5.277965e-01 +5.084369e-01 +3.510398e-01 +2.997000e-01 +2.142454e-01 +1.201800e-01 +7.143923e-02 +3.077326e-02 +1.835581e-02 diff --git a/examples/mscg/output_16Mar23/x.out b/examples/mscg/output_16Mar23/x.out new file mode 100644 index 0000000000..d9ae514466 --- /dev/null +++ b/examples/mscg/output_16Mar23/x.out @@ -0,0 +1,2 @@ +ٝ\ +8"@!D:@vH@H3HSԖ p??俀% s?:yD{zAĆ?#Tgl#)^YX?KpkDm? XV \ No newline at end of file diff --git a/examples/mscg/output_9Jan17/1_1.dat b/examples/mscg/output_9Jan17/1_1.dat deleted file mode 100644 index fcfbe0d7c8..0000000000 --- a/examples/mscg/output_9Jan17/1_1.dat +++ /dev/null @@ -1,77 +0,0 @@ -2.500000 5.670970817963099e+02 -2.600000 2.404059283529051e+02 -2.700000 9.157060823529977e+01 -2.800000 3.428273061369140e+01 -2.900000 1.619868149395266e+01 -3.000000 1.039607214301755e+01 -3.100000 6.830187514267188e+00 -3.200000 3.861970842349535e+00 -3.300000 1.645948643278161e+00 -3.400000 2.395428971623918e-01 -3.500000 -4.276763637833773e-01 -3.600000 -5.132022977965877e-01 -3.700000 -2.208024961234051e-01 -3.800000 2.402697744243800e-01 -3.900000 6.956064296165573e-01 -4.000000 1.034070044257954e+00 -4.100000 1.205997975111669e+00 -4.200000 1.209501102128581e+00 -4.300000 1.076304670380924e+00 -4.400000 8.575891319958883e-01 -4.500000 6.098309880892070e-01 -4.600000 3.807992942746473e-01 -4.700000 1.995994191469442e-01 -4.800000 7.699059877424269e-02 -4.900000 9.750744163981299e-03 -5.000000 -1.480308769532222e-02 -5.100000 -1.429422279228416e-02 -5.200000 -6.765899050869768e-03 -5.300000 -6.214398421078919e-03 -5.400000 -1.951586041390797e-02 -5.500000 -4.689090237947263e-02 -5.600000 -8.376292122940529e-02 -5.700000 -1.226699982917263e-01 -5.800000 -1.551768041657136e-01 -5.900000 -1.737865035767736e-01 -6.000000 -1.738272491408507e-01 -6.100000 -1.546779867768825e-01 -6.200000 -1.193171291488982e-01 -6.300000 -7.321054075616322e-02 -6.400000 -2.317411193286228e-02 -6.500000 2.376366715221714e-02 -6.600000 6.149913249600215e-02 -6.700000 8.597538938112201e-02 -6.800000 9.590170060736655e-02 -6.900000 9.245100462148878e-02 -7.000000 7.855487875847664e-02 -7.100000 5.818301960249692e-02 -7.200000 3.562272334783877e-02 -7.300000 1.475836615985744e-02 -7.400000 -1.639617536128255e-03 -7.500000 -1.237881063914745e-02 -7.600000 -1.768202571195587e-02 -7.700000 -1.877757119362295e-02 -7.800000 -1.748001968416543e-02 -7.900000 -1.577097622918088e-02 -8.000000 -1.537984660448136e-02 -8.100000 -1.737044400054951e-02 -8.200000 -2.187939410237979e-02 -8.300000 -2.823987455760605e-02 -8.400000 -3.525715284001425e-02 -8.500000 -4.148996251287761e-02 -8.600000 -4.553187949229211e-02 -8.700000 -4.629269831051163e-02 -8.800000 -4.327548798226762e-02 -8.900000 -3.674131754868225e-02 -9.000000 -2.758883541814894e-02 -9.100000 -1.712151838480657e-02 -9.200000 -6.810600249997737e-03 -9.300000 1.941999556272785e-03 -9.400000 8.040747353879739e-03 -9.500000 1.092691524686838e-02 -9.600000 1.063606620723048e-02 -9.700000 7.416550438142138e-03 -9.800000 1.175066786686231e-03 -9.900000 -9.084427187675534e-03 -10.000000 -2.582180514463068e-02 -10.100000 -5.352186189454393e-02 diff --git a/examples/mscg/output_9Jan17/1_1.table b/examples/mscg/output_9Jan17/1_1.table deleted file mode 100644 index 9d78fabc77..0000000000 --- a/examples/mscg/output_9Jan17/1_1.table +++ /dev/null @@ -1,82 +0,0 @@ -# Header information on force file - 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