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0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 + 0.000000000000000e+00 diff --git a/examples/USER/pafi/README b/examples/USER/pafi/README new file mode 100644 index 0000000000..619d15bd3b --- /dev/null +++ b/examples/USER/pafi/README @@ -0,0 +1,25 @@ +Run an example constrained sample for USER-PAFI calculation + +Author: +Thomas Swinburne, CNRS / CINaM, Marseille +swinburne@cinam.univ-mrs.fr +tomswinburne.github.io + + +PAFI performs constrained force averages on hyperplanes to a reference pathway in order to compute unbiased free energy barriers + + +Paper: +T. D. Swinburne and M. C. Marinica +Unsupervised calculation of free energy barriers in large crystalline systems +Physical Review Letters 276, 1 2018 + + +Also see https://github.com/tomswinburne/pafi/ for PAFI++ code which uses the USER-PAFI package when loading LAMMPS as a C++ library + +To run example: + +mpirun -np NUMPROCS lmp_machine < in.lammps + +where NUMPROCS = # of procs and lmp_machine = e.g. lmp_mpi + diff --git a/examples/USER/pafi/pafi.lammps b/examples/USER/pafi/pafi.lammps new file mode 100644 index 0000000000..9560645bc1 --- /dev/null +++ b/examples/USER/pafi/pafi.lammps @@ -0,0 +1,30 @@ +units metal + +atom_style pafipath + +atom_modify map array sort 0 0.0 +neigh_modify every 2 delay 10 check yes page 1000000 one 100000 + +read_data pafipath.dat + +pair_style eam/fs +pair_coeff * * Fe.eam.fs Fe +mass * 55.85 + +# fix id group name temperature friction seed overdamped on/off center of mass fix on/off +# when overdamped is on temperature readout will be zero +fix hp all hp 100.0 0.1 234 overdamped 1 com 1 + +run 0 + +fix ad all ave/deviation 1 1000 1000 +fix af all ave/time 1 100 100 f_hp[1] f_hp[2] f_hp[3] f_hp[4] +thermo 100 + +dump avedump all custom 1000 dump.* f_ad[1] f_ad[2] f_ad[3] + +thermo_style custom step temp pe etotal f_af[1] f_af[2] f_af[3] f_hp[4] + + +run 5000 +write_data test.dat diff --git a/examples/USER/pafi/pafipath.dat b/examples/USER/pafi/pafipath.dat new file mode 100644 index 0000000000..99260d10c3 --- /dev/null +++ b/examples/USER/pafi/pafipath.dat @@ -0,0 +1,701 @@ +# USER-PAFI test data - +687 atoms +1 atom types + +0.0000000000000000e+00 1.9987183999999999e+01 xlo xhi +0.0000000000000000e+00 1.9987183999999999e+01 ylo yhi +0.0000000000000000e+00 1.9987183999999999e+01 zlo zhi + +Masses + +1 55.85 + +Atoms + +1 1 0.00528407 0.00391426 8.11661e-05 0.00528407 0.00391426 8.11661e-05 0.000767572 0.00111511 -0.000166277 -0.00377177 -0.0049179 -0.00439707 +2 1 1.42764 1.42466 1.42317 1.42764 1.42466 1.42317 7.47824e-05 0.00125596 0.0012307 -0.00203625 -0.00449787 -0.00648731 +3 1 2.85714 -0.000255876 -0.00153 2.85714 -0.000255876 -0.00153 -0.00106602 -0.000212421 -0.000631336 -0.000147838 -0.00503994 -0.00401106 +4 1 4.28079 1.42345 1.42477 4.28079 1.42345 1.42477 -0.00222258 -0.000289482 0.000691063 -0.00156566 -0.00481694 -0.0057688 +5 1 5.70926 0.000158292 0.000358096 5.70926 0.000158292 0.000358096 -0.0019074 -0.000194266 -0.000244595 0.00119338 -0.00388245 -0.00302279 +6 1 7.13582 1.42509 1.426 7.13582 1.42509 1.426 -0.00175543 -0.000289931 0.000396184 -0.000432025 -0.00361814 -0.00407675 +7 1 8.56295 0.00210881 0.00191953 8.56295 0.00210881 0.00191953 -0.00108245 9.40954e-05 -0.000100762 -9.62382e-05 -0.00344981 -0.00294758 +8 1 9.9915 1.42684 1.42641 9.9915 1.42684 1.42641 -0.000350697 8.02598e-05 0.000332227 -0.00134018 -0.00305391 -0.0035603 +9 1 11.4186 0.00381771 0.00257888 11.4186 0.00381771 0.00257888 -7.52155e-06 0.000298516 -1.65638e-05 -0.00386419 -0.00396842 -0.00366937 +10 1 12.848 1.42809 1.42614 12.848 1.42809 1.42614 0.00102374 0.000272868 0.000273626 -0.00315584 -0.00407909 -0.00469268 +11 1 14.2762 0.00527717 0.00264919 14.2762 0.00527717 0.00264919 0.000956334 0.000454751 -5.62877e-05 -0.00658801 -0.0049753 -0.00446512 +12 1 15.7058 1.42859 1.42522 15.7058 1.42859 1.42522 0.00154352 0.000846248 0.000329792 -0.00401604 -0.00514458 -0.00660247 +13 1 17.1355 0.00606398 0.00212618 17.1355 0.00606398 0.00212618 0.00139875 0.000863472 -0.000151595 -0.00632357 -0.00557103 -0.00490958 +14 1 18.5637 1.42741 1.42356 18.5637 1.42741 1.42356 0.000143879 0.00202908 0.000975811 -0.00490872 -0.00418106 -0.00644345 +15 1 -0.000150615 2.85343 19.983 -0.000150615 2.85343 19.983 -0.000128541 0.000632719 0.00042672 -0.00344931 -0.0028788 -0.00483557 +16 1 1.42393 4.27658 1.42232 1.42393 4.27658 1.42232 -0.000357723 -0.000183469 0.0017389 -0.00264663 -0.00260847 -0.00665447 +17 1 2.85251 2.85039 19.9849 2.85251 2.85039 19.9849 -0.00255591 -0.001496 0.00139399 -0.0030254 -0.00424403 -0.00280289 +18 1 4.27748 4.27589 1.424 4.27748 4.27589 1.424 -0.00194345 -0.000992627 0.00138422 -0.00287336 -0.0025294 -0.00618728 +19 1 5.70805 2.85119 19.9869 5.70805 2.85119 19.9869 -0.00316391 -0.00281188 0.00179728 -0.00139168 -0.00365908 -0.00218531 +20 1 7.13536 4.2786 1.42615 7.13536 4.2786 1.42615 -0.00222062 -0.00250025 0.000378804 -0.00313306 -0.00350951 -0.00553194 +21 1 8.56425 2.85332 19.9874 8.56425 2.85332 19.9874 -0.00109273 -0.00259068 0.00162362 -0.000819593 -0.00249621 -0.0021929 +22 1 9.99214 4.28064 1.42653 9.99214 4.28064 1.42653 -0.000154857 -0.00211135 0.000468947 -0.00166371 -0.00294621 -0.00496945 +23 1 11.4201 2.85464 19.9872 11.4201 2.85464 19.9872 0.000940593 -0.00217636 0.00142777 -0.0019616 -0.00255243 -0.00295861 +24 1 12.8485 4.28099 1.42598 12.8485 4.28099 1.42598 0.00168169 -0.00164006 0.000313136 -0.000143403 -0.00378211 -0.00661101 +25 1 14.2764 2.85503 19.9865 14.2764 2.85503 19.9865 0.00212352 -0.00154342 0.00109064 -0.00349336 -0.00364583 -0.00453921 +26 1 15.7066 4.27941 1.42359 15.7066 4.27941 1.42359 0.000763543 0.000229995 0.00116733 -0.00193804 -0.00347941 -0.00716025 +27 1 17.1335 2.85444 19.9846 17.1335 2.85444 19.9846 0.00126671 -4.73457e-05 0.00072677 -0.00415537 -0.00377393 -0.00491983 +28 1 18.561 4.27939 1.42235 18.561 4.27939 1.42235 -0.00102235 0.00097607 0.00166057 -0.00415587 -0.00279248 -0.0069204 +29 1 -0.000711408 5.70629 19.9844 -0.000711408 5.70629 19.9844 9.12732e-05 -0.00038427 0.000661296 -0.00339026 -0.000392853 -0.00512547 +30 1 1.42445 7.13388 1.42369 1.42445 7.13388 1.42369 -0.000127474 -0.000908847 0.00119628 -0.00303436 -0.000796793 -0.00577805 +31 1 2.85033 5.70508 19.9866 2.85033 5.70508 19.9866 -0.00257482 -0.00147387 0.00164881 -0.00325287 -0.000288907 -0.00333424 +32 1 4.27723 7.13388 1.42567 4.27723 7.13388 1.42567 -0.00196162 -0.00113521 0.000782615 -0.00338407 -0.000894822 -0.00490392 +33 1 5.70585 5.70544 19.9891 5.70585 5.70544 19.9891 -0.00338917 -0.00273897 0.00233513 -0.00198909 0.000105412 -0.00335341 +34 1 7.1339 7.13458 1.42812 7.1339 7.13458 1.42812 -0.00144547 -0.00149223 0.000139319 -0.00302056 -0.00198931 -0.00492574 +35 1 8.56379 5.70818 19.9894 8.56379 5.70818 19.9894 -0.00193984 -0.00342312 0.00198372 -0.00293893 -0.000517137 -0.00336247 +36 1 9.99191 7.13715 1.42913 9.99191 7.13715 1.42913 -0.000402837 -0.0023052 -0.000865872 -0.00187119 -0.00374866 -0.00559846 +37 1 11.4204 5.70946 19.9886 11.4204 5.70946 19.9886 0.00108284 -0.00295488 0.00163542 -0.00205394 -0.000760476 -0.00406791 +38 1 12.8493 7.13633 1.42737 12.8493 7.13633 1.42737 0.000230511 -0.000667919 -0.000273516 -0.000623738 -0.00203069 -0.00604876 +39 1 14.2769 5.70883 19.9871 14.2769 5.70883 19.9871 0.00167504 -0.00133129 0.00142855 -0.00211408 -0.00109321 -0.0043951 +40 1 15.7055 7.13629 1.42459 15.7055 7.13629 1.42459 -0.00045407 0.000375669 0.000763734 -0.00248471 -0.00043761 -0.00547017 +41 1 17.1318 5.70888 19.9846 17.1318 5.70888 19.9846 0.000297501 7.27373e-05 0.000775642 -0.00346742 -0.000710185 -0.00462388 +42 1 18.5617 7.13458 1.42349 18.5617 7.13458 1.42349 -0.000565706 -0.000648364 0.00114902 -0.00357857 -0.00113297 -0.00622094 +43 1 0.000947509 8.56274 19.9868 0.000947509 8.56274 19.9868 0.000439557 -0.000700938 0.00044846 -0.00355036 0.000877265 -0.00456664 +44 1 1.42618 9.99293 1.42538 1.42618 9.99293 1.42538 0.000174834 -0.00104732 0.000695552 -0.00270091 -0.000646927 -0.0039761 +45 1 2.85104 8.56344 19.9883 2.85104 8.56344 19.9883 -0.00193572 -0.000457081 0.00103517 -0.00291766 0.00123107 -0.00305929 +46 1 4.27901 9.99308 1.42737 4.27901 9.99308 1.42737 -0.00155577 -0.000857053 0.000382379 -0.00262162 -0.00150207 -0.00280365 +47 1 5.70602 8.56339 19.9903 5.70602 8.56339 19.9903 -0.00291675 -0.00139792 0.0016412 -0.00190806 -1.03773e-06 -0.00286887 +48 1 7.13597 9.9917 1.42997 7.13597 9.9917 1.42997 -0.00183555 -0.000521443 -0.000918741 -0.00331339 -0.00179985 -0.00306906 +49 1 8.56328 8.56429 19.9895 8.56328 8.56429 19.9895 -0.00196427 -0.002146 0.00141456 -0.00331222 -0.00139432 -0.00329164 +50 1 9.99254 9.99129 1.43063 9.99254 9.99129 1.43063 -0.000868659 -0.000154001 -0.00148403 -0.00274789 -0.00213289 -0.00235166 +51 1 11.4205 8.56557 19.9886 11.4205 8.56557 19.9886 -0.000193923 -0.00157227 0.000522513 -0.00341882 -0.00125986 -0.00297646 +52 1 12.8485 9.99351 1.42898 12.8485 9.99351 1.42898 -0.000274864 -4.49747e-05 -0.000983572 -0.00249317 -0.00137552 -0.00265699 +53 1 14.2755 8.5662 19.9879 14.2755 8.5662 19.9879 -4.59091e-05 4.35522e-05 0.000206059 -0.0035957 0.000413879 -0.00352099 +54 1 15.7064 9.99332 1.42624 15.7064 9.99332 1.42624 -0.000110635 -0.000872581 0.000292242 -0.00315787 -0.000604779 -0.00380882 +55 1 17.1336 8.56352 19.9877 17.1336 8.56352 19.9877 0.00068499 -0.000733552 0.000766508 -0.00372151 0.000559544 -0.00434904 +56 1 18.5631 9.99238 1.42502 18.5631 9.99238 1.42502 -0.000379486 -0.00114151 0.000601799 -0.00443302 -0.000263279 -0.00435515 +57 1 0.0028007 11.4213 0.00166032 0.0028007 11.4213 0.00166032 0.000652723 -0.000808215 0.000170191 -0.00375362 -0.000474426 -0.00366083 +58 1 1.42829 12.8517 1.42696 1.42829 12.8517 1.42696 0.000174859 -0.000727777 0.000133222 -0.00224224 -0.0024152 -0.00277403 +59 1 2.85256 11.4223 0.00227196 2.85256 11.4223 0.00227196 -0.0014774 0.000158593 0.000523988 -0.00203436 4.41682e-05 -0.00205552 +60 1 4.28147 12.8505 1.42894 4.28147 12.8505 1.42894 -0.00185181 0.000125207 -0.000274744 -0.00210406 -0.00239477 -0.00205636 +61 1 5.70738 11.4214 0.00406528 5.70738 11.4214 0.00406528 -0.00248084 0.000523887 0.000871045 -0.00120289 -0.000994035 -0.0021129 +62 1 7.13791 12.8478 1.4306 7.13791 12.8478 1.4306 -0.00197303 0.000644072 -0.00140854 -0.00206432 -0.00310502 -0.000644631 +63 1 8.56439 11.4205 0.00292891 8.56439 11.4205 0.00292891 -0.00144457 -8.78533e-05 0.000134776 -0.0027572 -0.00236983 -0.00177008 +64 1 9.9936 12.8467 1.4311 9.9936 12.8467 1.4311 -0.000217177 0.000416179 -0.00166206 -0.00210172 -0.00394061 -0.000237384 +65 1 11.4209 11.4216 0.00186068 11.4209 11.4216 0.00186068 -0.000586461 -0.00058127 -0.000995609 -0.00461539 -0.00299511 -0.00218967 +66 1 12.8492 12.85 1.42978 12.8492 12.85 1.42978 0.000421942 -0.000187028 -0.00119637 -0.00420508 -0.00419885 -0.000848837 +67 1 14.2777 11.4221 0.00200513 14.2777 11.4221 0.00200513 0.000125103 -0.000561279 -0.000486214 -0.00552879 -0.00125638 -0.00294183 +68 1 15.7072 12.8514 1.42744 15.7072 12.8514 1.42744 0.000245497 -0.000839847 -0.000303315 -0.00583879 -0.0028319 -0.00168856 +69 1 17.1357 11.4212 0.0027393 17.1357 11.4212 0.0027393 0.000337839 -0.000608333 0.000145137 -0.00574943 -0.000126572 -0.003985 +70 1 18.5644 12.8515 1.42638 18.5644 12.8515 1.42638 -0.000212513 -0.00117999 0.000120316 -0.00535241 -0.00249643 -0.00308948 +71 1 0.00470877 14.2804 0.00311382 0.00470877 14.2804 0.00311382 0.000788048 -0.000712245 -0.000314331 -0.00394074 -0.00340428 -0.00291295 +72 1 1.43072 15.7085 1.42819 1.43072 15.7085 1.42819 4.52542e-05 0.000107246 -0.000744433 -0.00200331 -0.00450259 -0.00381664 +73 1 2.85453 14.2802 0.00315465 2.85453 14.2802 0.00315465 -0.00116081 0.000375601 -0.000408725 -0.000679933 -0.00281428 -0.002277 +74 1 4.28375 15.7059 1.43009 4.28375 15.7059 1.43009 -0.00205977 0.00113284 -0.00144786 -0.000947761 -0.00336531 -0.00336116 +75 1 5.70903 14.2785 0.00476075 5.70903 14.2785 0.00476075 -0.00184771 0.000902795 -0.000198163 0.000125444 -0.00351056 -0.00167611 +76 1 7.13878 15.7033 1.43099 7.13878 15.7033 1.43099 -0.00125094 0.000708018 -0.00168351 -0.000155559 -0.00454383 -0.00159189 +77 1 8.56572 14.2759 0.00432671 8.56572 14.2759 0.00432671 -0.000372602 3.69874e-05 -0.000723538 -0.00130542 -0.00506488 -0.00167805 +78 1 9.99229 15.7045 1.43092 9.99229 15.7045 1.43092 -0.00033965 0.000875521 -0.00158353 -0.00221587 -0.00517286 -0.000642729 +79 1 11.4204 14.2784 0.00381346 11.4204 14.2784 0.00381346 -0.000107663 0.000107118 -0.000921574 -0.0047695 -0.00524253 -0.0023018 +80 1 12.8481 15.7068 1.43016 12.8481 15.7068 1.43016 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17.1275 -0.00531667 -0.00594361 -0.00391015 -0.0126999 -0.0120191 0.00216559 +654 1 12.8518 12.8536 18.5673 12.8518 12.8536 18.5673 -0.00216221 -0.00228603 -0.00111346 -0.00937614 -0.00506738 -0.00818044 +655 1 14.285 11.421 17.1393 14.285 11.421 17.1393 0.00174378 -0.00397353 0.00318086 0.000161504 -0.00173177 0.00647352 +656 1 15.7108 12.8514 18.5687 15.7108 12.8514 18.5687 -1.95726e-06 -0.000422489 -0.00030018 -0.00695319 -2.86589e-05 -0.0040597 +657 1 17.1454 11.4162 17.1477 17.1454 11.4162 17.1477 0.0022123 -0.00148145 0.00183156 -0.00616314 -0.000893687 -0.00512648 +658 1 18.5674 12.8499 18.568 18.5674 12.8499 18.568 0.00147126 -0.000800337 0.000542401 -0.00565675 -0.00161256 -0.00361055 +659 1 0.00274004 14.2804 17.1366 0.00274004 14.2804 17.1366 0.00117838 -0.000615356 -0.00109605 -0.00294814 -0.00205517 -0.000983896 +660 1 1.42926 15.7089 18.5629 1.42926 15.7089 18.5629 0.0011276 -0.000954414 -0.00212191 -0.00118817 -0.00379831 -0.00163962 +661 1 2.85162 14.281 17.1369 2.85162 14.281 17.1369 0.00283867 -0.00185319 -0.00430711 -0.000476544 -0.00192797 -0.00218454 +662 1 4.27952 15.7102 18.5657 4.27952 15.7102 18.5657 -0.00106111 -3.32022e-06 -0.0011934 0.00223272 -0.00513373 -0.00333534 +663 1 5.69967 14.2877 17.145 5.69967 14.2877 17.145 -0.00191642 0.000676944 0.00017895 0.00239996 -0.0063223 -0.00842064 +664 1 7.13688 15.7066 18.5657 7.13688 15.7066 18.5657 -0.000838595 -0.000515701 -0.000696317 0.00012165 -0.00606048 -0.0038761 +665 1 8.56371 14.2794 17.141 8.56371 14.2794 17.141 -0.000147469 -0.00191349 1.52185e-05 -0.00443401 -0.00699653 -0.0089517 +666 1 9.99006 15.7094 18.5683 9.99006 15.7094 18.5683 -0.00161526 0.000791275 0.000356042 -0.00541445 -0.00512191 -0.00384567 +667 1 11.4191 14.2886 17.1425 11.4191 14.2886 17.1425 -0.00409258 0.00142232 0.00243072 -0.0101449 -0.00356307 -0.00381393 +668 1 12.8494 15.713 18.5701 12.8494 15.713 18.5701 3.32148e-06 -0.000352429 -0.000590472 -0.00710915 -0.00672242 -0.00564505 +669 1 14.2935 14.2956 17.1556 14.2935 14.2956 17.1556 -0.00293018 -0.00314827 -0.00158003 -0.0133908 -0.00832654 -0.0154117 +670 1 15.7142 15.7165 18.5714 15.7142 15.7165 18.5714 -0.000318789 -0.000986522 -0.00162364 -0.0107585 -0.0066418 -0.00512375 +671 1 17.1519 14.2857 17.1548 17.1519 14.2857 17.1548 0.00282726 -0.000178781 0.00232923 -0.00718615 -0.00138681 -0.00355683 +672 1 18.5703 15.7126 18.5703 18.5703 15.7126 18.5703 0.00177454 -8.59996e-05 0.000304791 -0.00596565 -0.00409423 -0.0022834 +673 1 0.0047464 17.1386 17.1364 0.0047464 17.1386 17.1364 0.00145626 -0.000249517 -0.00108591 -0.00281981 -0.00343083 0.000771384 +674 1 1.43083 18.5637 18.5608 1.43083 18.5637 18.5608 0.000808953 -0.000821179 -0.00204755 -0.000907537 -0.00511082 -0.00165412 +675 1 2.85422 17.1368 17.135 2.85422 17.1368 17.135 0.00277672 -0.00335488 -0.00438345 0.00166673 -0.00515032 -0.00153346 +676 1 4.28407 18.561 18.5602 4.28407 18.561 18.5602 -0.000797823 -0.00103208 -0.00158367 0.00196743 -0.00504769 -0.00201608 +677 1 5.71038 17.1346 17.1348 5.71038 17.1346 17.1348 -0.00035404 -0.00229238 -0.00253461 0.00170964 -0.00565755 -0.00358807 +678 1 7.13475 18.5639 18.564 7.13475 18.5639 18.564 -0.00192875 9.45881e-05 -0.000262752 0.000317875 -0.00398297 -0.00232273 +679 1 8.55731 17.1427 17.1437 8.55731 17.1427 17.1437 -0.00345156 0.000563692 0.000584855 -0.00349648 -0.00450597 -0.00444895 +680 1 9.9885 18.5671 18.5669 9.9885 18.5671 18.5669 -0.00112416 0.000422696 8.59973e-05 -0.00286298 -0.00473802 -0.00387171 +681 1 11.4142 17.149 17.1498 11.4142 17.149 17.1498 -0.00179607 0.000964405 0.00104077 -0.00542361 -0.00642182 -0.0066187 +682 1 12.8469 18.5696 18.5688 12.8469 18.5696 18.5688 -0.00011424 0.000659006 0.00038274 -0.00680772 -0.00554022 -0.00439037 +683 1 14.2843 17.1553 17.156 14.2843 17.1553 17.156 3.36173e-05 0.00189075 0.00201196 -0.0103955 -0.00781061 -0.00703611 +684 1 15.7095 18.5724 18.5703 15.7095 18.5724 18.5703 0.00112776 0.000930463 0.000421995 -0.00878223 -0.00614574 -0.0038771 +685 1 17.1546 17.157 17.1559 17.1546 17.157 17.1559 0.00319802 0.00242263 0.00223538 -0.00908754 -0.00595537 -0.00276044 +686 1 18.57 18.5717 18.5686 18.57 18.5717 18.5686 0.00198459 0.0010239 0.000169766 -0.00600572 -0.00563487 -0.00214845 +687 1 10.4921 10.683 11.2164 10.4921 10.683 11.2164 0.328595 -0.0571837 0.384537 -0.123219 0.0413041 -0.0278179 diff --git a/src/Makefile b/src/Makefile index 3be4e3e78f..3bded34efd 100644 --- a/src/Makefile +++ b/src/Makefile @@ -62,7 +62,7 @@ PACKUSER = user-adios user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-c user-diffraction user-dpd user-drude user-eff user-fep user-h5md \ user-intel user-lb user-manifold user-meamc user-meso \ user-mgpt user-misc user-mofff user-molfile \ - user-netcdf user-omp user-phonon user-plumed user-ptm user-qmmm \ + user-netcdf user-omp user-pafi user-phonon user-plumed user-ptm user-qmmm \ user-qtb user-quip user-reaxc user-scafacos user-smd user-smtbq \ user-sdpd user-sph user-tally user-uef user-vtk user-yaff diff --git a/src/USER-PAFI/atom_vec_pafi.cpp b/src/USER-PAFI/atom_vec_pafi.cpp new file mode 100644 index 0000000000..c07468aaac --- /dev/null +++ b/src/USER-PAFI/atom_vec_pafi.cpp @@ -0,0 +1,951 @@ +/* ---------------------------------------------------------------------- + + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + +------------------------------------------------------------------------- */ + +/* ------------------------------------------------------------------------ + Contributing authors: Thomas Swinburne (CNRS & CINaM, Marseille, France) + + Please cite the related publication: + T.D. Swinburne and M.-C. Marinica, Unsupervised calculation of free energy barriers in large crystalline systems, Physical Review Letters 2018 +------------------------------------------------------------------------- */ +#include +#include +#include +#include "atom.h" +#include "atom_vec_pafi.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "fix.h" +#include "memory.h" +#include "modify.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +AtomVecPAFI::AtomVecPAFI(LAMMPS *lmp) : AtomVec(lmp) +{ + molecular = 0; + mass_type = 1; + comm_x_only = 1; + comm_f_only = 1; + size_forward = 3; + size_reverse = 3; + size_border = 15; + size_velocity = 3; + size_data_atom = 5;//14; + size_data_vel = 4; + xcol_data = 3; + atom->pafi_flag = 1; +} + + +/* ---------------------------------------------------------------------- + grow atom arrays + n = 0 grows arrays by a chunk + n > 0 allocates arrays to size n +------------------------------------------------------------------------- */ + +void AtomVecPAFI::grow(int n) +{ + if (n == 0) grow_nmax(); + else nmax = n; + atom->nmax = nmax; + if (nmax < 0 || nmax > MAXSMALLINT) + error->one(FLERR,"Per-processor system is too big"); + + tag = memory->grow(atom->tag,nmax,"atom:tag"); + type = memory->grow(atom->type,nmax,"atom:type"); + mask = memory->grow(atom->mask,nmax,"atom:mask"); + image = memory->grow(atom->image,nmax,"atom:image"); + + // allocating mech. quantities + + x = memory->grow(atom->x,nmax,3,"atom:x"); + v = memory->grow(atom->v,nmax,3,"atom:v"); + f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f"); + + // allocating path quantities + path = memory->grow(atom->path,nmax,3,"atom:path"); + norm = memory->grow(atom->norm,nmax,3,"atom:norm"); + dnorm = memory->grow(atom->dnorm,nmax,3,"atom:dnorm"); + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); +} + +/* ---------------------------------------------------------------------- + reset local array ptrs +------------------------------------------------------------------------- */ + +void AtomVecPAFI::grow_reset() +{ + tag = atom->tag; type = atom->type; + mask = atom->mask; image = atom->image; + x = atom->x; v = atom->v; f = atom->f; + path = atom->path; norm = atom->norm; dnorm = atom->dnorm; +} + + +/* ---------------------------------------------------------------------- + copy atom I info to atom J +------------------------------------------------------------------------- */ + +void AtomVecPAFI::copy(int i, int j, int delflag) +{ + tag[j] = tag[i]; + type[j] = type[i]; + mask[j] = mask[i]; + image[j] = image[i]; + x[j][0] = x[i][0]; + x[j][1] = x[i][1]; + x[j][2] = x[i][2]; + + v[j][0] = v[i][0]; + v[j][1] = v[i][1]; + v[j][2] = v[i][2]; + + path[j][0] = path[i][0]; + path[j][1] = path[i][1]; + path[j][2] = path[i][2]; + + norm[j][0] = norm[i][0]; + norm[j][1] = norm[i][1]; + norm[j][2] = norm[i][2]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecPAFI::pack_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecPAFI::pack_comm_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + if (mask[i] & deform_groupbit) { + buf[m++] = v[j][0] + dvx; + buf[m++] = v[j][1] + dvy; + buf[m++] = v[j][2] + dvz; + } else { + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecPAFI::unpack_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecPAFI::unpack_comm_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + v[i][0] = buf[m++]; + v[i][1] = buf[m++]; + v[i][2] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecPAFI::pack_reverse(int n, int first, double *buf) +{ + int i,m,last; + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = f[i][0]; + buf[m++] = f[i][1]; + buf[m++] = f[i][2]; + } + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecPAFI::unpack_reverse(int n, int *list, double *buf) +{ + int i,j,m; + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + f[j][0] += buf[m++]; + f[j][1] += buf[m++]; + f[j][2] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecPAFI::pack_border(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = path[j][0]; + buf[m++] = path[j][1]; + buf[m++] = path[j][2]; + buf[m++] = norm[j][0]; + buf[m++] = norm[j][1]; + buf[m++] = norm[j][2]; + buf[m++] = dnorm[j][0]; + buf[m++] = dnorm[j][1]; + buf[m++] = dnorm[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = path[j][0]; + buf[m++] = path[j][1]; + buf[m++] = path[j][2]; + buf[m++] = norm[j][0]; + buf[m++] = norm[j][1]; + buf[m++] = norm[j][2]; + buf[m++] = dnorm[j][0]; + buf[m++] = dnorm[j][1]; + buf[m++] = dnorm[j][2]; + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecPAFI::pack_border_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = path[j][0]; + buf[m++] = path[j][1]; + buf[m++] = path[j][2]; + buf[m++] = norm[j][0]; + buf[m++] = norm[j][1]; + buf[m++] = norm[j][2]; + buf[m++] = dnorm[j][0]; + buf[m++] = dnorm[j][1]; + buf[m++] = dnorm[j][2]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = path[j][0]; + buf[m++] = path[j][1]; + buf[m++] = path[j][2]; + buf[m++] = norm[j][0]; + buf[m++] = norm[j][1]; + buf[m++] = norm[j][2]; + buf[m++] = dnorm[j][0]; + buf[m++] = dnorm[j][1]; + buf[m++] = dnorm[j][2]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = path[j][0]; + buf[m++] = path[j][1]; + buf[m++] = path[j][2]; + buf[m++] = norm[j][0]; + buf[m++] = norm[j][1]; + buf[m++] = norm[j][2]; + buf[m++] = dnorm[j][0]; + buf[m++] = dnorm[j][1]; + buf[m++] = dnorm[j][2]; + if (mask[i] & deform_groupbit) { + buf[m++] = v[j][0] + dvx; + buf[m++] = v[j][1] + dvy; + buf[m++] = v[j][2] + dvz; + } else { + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecPAFI::pack_border_hybrid(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = path[j][0]; + buf[m++] = path[j][1]; + buf[m++] = path[j][2]; + buf[m++] = norm[j][0]; + buf[m++] = norm[j][1]; + buf[m++] = norm[j][2]; + buf[m++] = dnorm[j][0]; + buf[m++] = dnorm[j][1]; + buf[m++] = dnorm[j][2]; + } + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecPAFI::unpack_border(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + tag[i] = (tagint) ubuf(buf[m++]).i; + type[i] = (int) ubuf(buf[m++]).i; + mask[i] = (int) ubuf(buf[m++]).i; + path[i][0] = buf[m++]; + path[i][1] = buf[m++]; + path[i][2] = buf[m++]; + norm[i][0] = buf[m++]; + norm[i][1] = buf[m++]; + norm[i][2] = buf[m++]; + dnorm[i][0] = buf[m++]; + dnorm[i][1] = buf[m++]; + dnorm[i][2] = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); + +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecPAFI::unpack_border_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + tag[i] = (tagint) ubuf(buf[m++]).i; + type[i] = (int) ubuf(buf[m++]).i; + mask[i] = (int) ubuf(buf[m++]).i; + path[i][0] = buf[m++]; + path[i][1] = buf[m++]; + path[i][2] = buf[m++]; + norm[i][0] = buf[m++]; + norm[i][1] = buf[m++]; + norm[i][2] = buf[m++]; + dnorm[i][0] = buf[m++]; + dnorm[i][1] = buf[m++]; + dnorm[i][2] = buf[m++]; + v[i][0] = buf[m++]; + v[i][1] = buf[m++]; + v[i][2] = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); + +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecPAFI::unpack_border_hybrid(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + path[i][0] = buf[m++]; + path[i][1] = buf[m++]; + path[i][2] = buf[m++]; + norm[i][0] = buf[m++]; + norm[i][1] = buf[m++]; + norm[i][2] = buf[m++]; + dnorm[i][0] = buf[m++]; + dnorm[i][1] = buf[m++]; + dnorm[i][2] = buf[m++]; + } + + return m; +} + +/* ---------------------------------------------------------------------- + pack all atom quantities for shipping to another proc + xyz must be 1st 3 values, so that comm::exchange can test on them +------------------------------------------------------------------------- */ + +int AtomVecPAFI::pack_exchange(int i, double *buf) +{ + int m = 1; + buf[m++] = x[i][0]; + buf[m++] = x[i][1]; + buf[m++] = x[i][2]; + buf[m++] = v[i][0]; + buf[m++] = v[i][1]; + buf[m++] = v[i][2]; + buf[m++] = ubuf(tag[i]).d; + buf[m++] = ubuf(type[i]).d; + buf[m++] = ubuf(mask[i]).d; + buf[m++] = ubuf(image[i]).d; + + buf[m++] = path[i][0]; + buf[m++] = path[i][1]; + buf[m++] = path[i][2]; + buf[m++] = norm[i][0]; + buf[m++] = norm[i][1]; + buf[m++] = norm[i][2]; + buf[m++] = dnorm[i][0]; + buf[m++] = dnorm[i][1]; + buf[m++] = dnorm[i][2]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecPAFI::unpack_exchange(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + int m = 1; + x[nlocal][0] = buf[m++]; + x[nlocal][1] = buf[m++]; + x[nlocal][2] = buf[m++]; + v[nlocal][0] = buf[m++]; + v[nlocal][1] = buf[m++]; + v[nlocal][2] = buf[m++]; + tag[nlocal] = (tagint) ubuf(buf[m++]).i; + type[nlocal] = (int) ubuf(buf[m++]).i; + mask[nlocal] = (int) ubuf(buf[m++]).i; + image[nlocal] = (imageint) ubuf(buf[m++]).i; + + path[nlocal][0] = buf[m++]; + path[nlocal][1] = buf[m++]; + path[nlocal][2] = buf[m++]; + norm[nlocal][0] = buf[m++]; + norm[nlocal][1] = buf[m++]; + norm[nlocal][2] = buf[m++]; + dnorm[nlocal][0] = buf[m++]; + dnorm[nlocal][1] = buf[m++]; + dnorm[nlocal][2] = buf[m++]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]-> + unpack_exchange(nlocal,&buf[m]); + + atom->nlocal++; + + return m; +} + +/* ---------------------------------------------------------------------- + size of restart data for all atoms owned by this proc + include extra data stored by fixes +------------------------------------------------------------------------- */ + +int AtomVecPAFI::size_restart() +{ + int i; + + int nlocal = atom->nlocal; + int n = 20 * nlocal; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + for (i = 0; i < nlocal; i++) + n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); + + return n; +} + +/* ---------------------------------------------------------------------- + pack atom I's data for restart file including extra quantities + xyz must be 1st 3 values, so that read_restart can test on them + molecular types may be negative, but write as positive +------------------------------------------------------------------------- */ + +int AtomVecPAFI::pack_restart(int i, double *buf) +{ + int m = 1; + + buf[m++] = x[i][0]; + buf[m++] = x[i][1]; + buf[m++] = x[i][2]; + buf[m++] = ubuf(tag[i]).d; + buf[m++] = ubuf(type[i]).d; + buf[m++] = ubuf(mask[i]).d; + buf[m++] = ubuf(image[i]).d; + buf[m++] = v[i][0]; + buf[m++] = v[i][1]; + buf[m++] = v[i][2]; + + buf[m++] = path[i][0]; + buf[m++] = path[i][1]; + buf[m++] = path[i][2]; + buf[m++] = norm[i][0]; + buf[m++] = norm[i][1]; + buf[m++] = norm[i][2]; + buf[m++] = dnorm[i][0]; + buf[m++] = dnorm[i][1]; + buf[m++] = dnorm[i][2]; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- + unpack data for one atom from restart file including extra quantities +------------------------------------------------------------------------- */ + +int AtomVecPAFI::unpack_restart(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + grow(0); + if (atom->nextra_store) + memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); + } + + int m = 1; + x[nlocal][0] = buf[m++]; + x[nlocal][1] = buf[m++]; + x[nlocal][2] = buf[m++]; + tag[nlocal] = (tagint) ubuf(buf[m++]).i; + type[nlocal] = (int) ubuf(buf[m++]).i; + mask[nlocal] = (int) ubuf(buf[m++]).i; + image[nlocal] = (imageint) ubuf(buf[m++]).i; + v[nlocal][0] = buf[m++]; + v[nlocal][1] = buf[m++]; + v[nlocal][2] = buf[m++]; + + path[nlocal][0] = buf[m++]; + path[nlocal][1] = buf[m++]; + path[nlocal][2] = buf[m++]; + norm[nlocal][0] = buf[m++]; + norm[nlocal][1] = buf[m++]; + norm[nlocal][2] = buf[m++]; + dnorm[nlocal][0] = buf[m++]; + dnorm[nlocal][1] = buf[m++]; + dnorm[nlocal][2] = buf[m++]; + + double **extra = atom->extra; + if (atom->nextra_store) { + int size = static_cast (buf[0]) - m; + for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; + } + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + create one atom of itype at coord + set other values to defaults +------------------------------------------------------------------------- */ + +void AtomVecPAFI::create_atom(int itype, double *coord) +{ + + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + tag[nlocal] = 0; + type[nlocal] = itype; + x[nlocal][0] = coord[0]; + x[nlocal][1] = coord[1]; + x[nlocal][2] = coord[2]; + mask[nlocal] = 1; + image[nlocal] = ((imageint) IMGMAX << IMG2BITS) | + ((imageint) IMGMAX << IMGBITS) | IMGMAX; + v[nlocal][0] = 0.0; + v[nlocal][1] = 0.0; + v[nlocal][2] = 0.0; + + path[nlocal][0] = 0.0; + path[nlocal][1] = 0.0; + path[nlocal][2] = 0.0; + norm[nlocal][0] = 0.0; + norm[nlocal][1] = 0.0; + norm[nlocal][2] = 0.0; + dnorm[nlocal][0] = 0.0; + dnorm[nlocal][1] = 0.0; + dnorm[nlocal][2] = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack one line from Atoms section of data file + initialize other atom quantities +------------------------------------------------------------------------- */ + +void AtomVecPAFI::data_atom(double *coord, imageint imagetmp, char **values) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + tag[nlocal] = ATOTAGINT(values[0]); + type[nlocal] = atoi(values[1]); + if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) + error->one(FLERR,"Invalid atom type in Atoms section of data file"); + + x[nlocal][0] = coord[0]; + x[nlocal][1] = coord[1]; + x[nlocal][2] = coord[2]; + + path[nlocal][0] = 0.; + path[nlocal][1] = 0.; + path[nlocal][2] = 0.; + + norm[nlocal][0] = 0.; + norm[nlocal][1] = 0.; + norm[nlocal][2] = 0.; + + dnorm[nlocal][0] = 0.; + dnorm[nlocal][1] = 0.; + dnorm[nlocal][2] = 0.; + + image[nlocal] = imagetmp; + + mask[nlocal] = 1; + v[nlocal][0] = 0.0; + v[nlocal][1] = 0.0; + v[nlocal][2] = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack hybrid quantities from one line in Atoms section of data file + initialize other atom quantities for this sub-style +------------------------------------------------------------------------- */ + +int AtomVecPAFI::data_atom_hybrid(int nlocal, char **values) +{ + + path[nlocal][0] = atof(values[0]); + path[nlocal][1] = atof(values[1]); + path[nlocal][2] = atof(values[2]); + + norm[nlocal][0] = atof(values[3]); + norm[nlocal][1] = atof(values[4]); + norm[nlocal][2] = atof(values[5]); + + dnorm[nlocal][0] = atof(values[6]); + dnorm[nlocal][1] = atof(values[7]); + dnorm[nlocal][2] = atof(values[8]); + + return 9; +} + +/* ---------------------------------------------------------------------- + pack atom info for data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecPAFI::pack_data(double **buf) +{ + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + buf[i][0] = ubuf(tag[i]).d; + buf[i][1] = ubuf(type[i]).d; + buf[i][2] = x[i][0]; + buf[i][3] = x[i][1]; + buf[i][4] = x[i][2]; + + buf[i][5] = ubuf((image[i] & IMGMASK) - IMGMAX).d; + buf[i][6] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; + buf[i][7] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d; + } +} + +/* ---------------------------------------------------------------------- + pack hybrid atom info for data file +------------------------------------------------------------------------- */ + +int AtomVecPAFI::pack_data_hybrid(int i, double *buf) +{ + buf[0] = path[i][0]; + buf[1] = path[i][1]; + buf[2] = path[i][2]; + + buf[3] = norm[i][0]; + buf[4] = norm[i][1]; + buf[5] = norm[i][2]; + + buf[6] = dnorm[i][0]; + buf[7] = dnorm[i][1]; + buf[8] = dnorm[i][2]; + return 9; +} + +/* ---------------------------------------------------------------------- + write atom info to data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecPAFI::write_data(FILE *fp, int n, double **buf) +{ + for (int i = 0; i < n; i++) + fprintf(fp,TAGINT_FORMAT \ + " %d %-1.16e %-1.16e %-1.16e %d %d %d\n", + (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, + buf[i][2],buf[i][3],buf[i][4], + (int) ubuf(buf[i][5]).i,(int) ubuf(buf[i][6]).i, + (int) ubuf(buf[i][7]).i); +} + +/* ---------------------------------------------------------------------- + write hybrid atom info to data file +------------------------------------------------------------------------- */ + +int AtomVecPAFI::write_data_hybrid(FILE *fp, double *buf) +{ + fprintf(fp,"%-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e", + buf[0],buf[1],buf[2], + buf[3],buf[4],buf[5], + buf[6],buf[7],buf[8]); + return 9; +} + +/* ---------------------------------------------------------------------- + return # of bytes of allocated memory +------------------------------------------------------------------------- */ + +bigint AtomVecPAFI::memory_usage() +{ + bigint bytes = 0; + + if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); + if (atom->memcheck("type")) bytes += memory->usage(type,nmax); + if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); + if (atom->memcheck("image")) bytes += memory->usage(image,nmax); + if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); + if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); + if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3); + + if (atom->memcheck("path")) bytes += memory->usage(path,nmax,3); + if (atom->memcheck("norm")) bytes += memory->usage(norm,nmax,3); + if (atom->memcheck("dnorm")) bytes += memory->usage(dnorm,nmax,3); + + return bytes; +} diff --git a/src/USER-PAFI/atom_vec_pafi.h b/src/USER-PAFI/atom_vec_pafi.h new file mode 100644 index 0000000000..68f2a4a4e8 --- /dev/null +++ b/src/USER-PAFI/atom_vec_pafi.h @@ -0,0 +1,91 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Thomas Swinburne (CNRS & CINaM, Marseille, France) + + Please cite the related publication: + T.D. Swinburne and M.-C. Marinica, Unsupervised calculation of free energy barriers in large crystalline systems, Physical Review Letters 2018 +------------------------------------------------------------------------- */ + + +#ifdef ATOM_CLASS + +AtomStyle(pafi,AtomVecPAFI) + +#else + +#ifndef LMP_ATOM_VEC_PAFI_H +#define LMP_ATOM_VEC_PAFI_H + +#include "atom_vec.h" + +namespace LAMMPS_NS { + +class AtomVecPAFI : public AtomVec { + public: + AtomVecPAFI(class LAMMPS *); + void grow(int); + void grow_reset(); + void copy(int, int, int); + int pack_comm(int, int *, double *, int, int *); + int pack_comm_vel(int, int *, double *, int, int *); + void unpack_comm(int, int, double *); + void unpack_comm_vel(int, int, double *); + int pack_reverse(int, int, double *); + void unpack_reverse(int, int *, double *); + int pack_border(int, int *, double *, int, int *); + int pack_border_vel(int, int *, double *, int, int *); + int pack_border_hybrid(int, int *, double *); + void unpack_border(int, int, double *); + void unpack_border_vel(int, int, double *); + int unpack_border_hybrid(int, int, double *); + int pack_exchange(int, double *); + int unpack_exchange(double *); + int size_restart(); + int pack_restart(int, double *); + int unpack_restart(double *); + void create_atom(int, double *); + virtual void data_atom(double *, imageint, char **); + virtual int data_atom_hybrid(int, char **); + virtual void pack_data(double **); + virtual int pack_data_hybrid(int, double *); + virtual void write_data(FILE *, int, double **); + virtual int write_data_hybrid(FILE *, double *); + bigint memory_usage(); + + private: + tagint *tag; + int *type,*mask; + imageint *image; + double **x,**v,**f; // lattice quantities + // 0th, 1st and 2nd derivative of reference path w.r.t. to path coordinate r + double **path,**norm,**dnorm; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/USER-PAFI/atom_vec_pafipath.cpp b/src/USER-PAFI/atom_vec_pafipath.cpp new file mode 100644 index 0000000000..592ca1aca1 --- /dev/null +++ b/src/USER-PAFI/atom_vec_pafipath.cpp @@ -0,0 +1,968 @@ +/* ---------------------------------------------------------------------- + + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + +------------------------------------------------------------------------- */ + +/* ------------------------------------------------------------------------ + Contributing authors: Thomas Swinburne (CNRS & CINaM, Marseille, France) + + Please cite the related publication: + T.D. Swinburne and M.-C. Marinica, Unsupervised calculation of free energy barriers in large crystalline systems, Physical Review Letters 2018 +------------------------------------------------------------------------- */ +#include +#include +#include +#include "atom.h" +#include "atom_vec_pafipath.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "fix.h" +#include "memory.h" +#include "modify.h" + +using namespace LAMMPS_NS; + + +/* ---------------------------------------------------------------------- */ + +AtomVecPAFIPATH::AtomVecPAFIPATH(LAMMPS *lmp) : AtomVec(lmp) +{ + molecular = 0; + mass_type = 1; + comm_x_only = 1; + comm_f_only = 1; + size_forward = 3; + size_reverse = 3; + size_border = 15; + size_velocity = 3; + size_data_atom = 14; + size_data_vel = 4; + xcol_data = 3; + atom->pafi_flag = 1; +} + + +/* ---------------------------------------------------------------------- + grow atom arrays + n = 0 grows arrays by a chunk + n > 0 allocates arrays to size n +------------------------------------------------------------------------- */ + +void AtomVecPAFIPATH::grow(int n) +{ + if (n == 0) grow_nmax(); + else nmax = n; + atom->nmax = nmax; + if (nmax < 0 || nmax > MAXSMALLINT) + error->one(FLERR,"Per-processor system is too big"); + + tag = memory->grow(atom->tag,nmax,"atom:tag"); + type = memory->grow(atom->type,nmax,"atom:type"); + mask = memory->grow(atom->mask,nmax,"atom:mask"); + image = memory->grow(atom->image,nmax,"atom:image"); + + // allocating mech. quantities + + x = memory->grow(atom->x,nmax,3,"atom:x"); + v = memory->grow(atom->v,nmax,3,"atom:v"); + f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f"); + + // allocating path quantities + path = memory->grow(atom->path,nmax,3,"atom:path"); + norm = memory->grow(atom->norm,nmax,3,"atom:norm"); + dnorm = memory->grow(atom->dnorm,nmax,3,"atom:dnorm"); + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); +} + +/* ---------------------------------------------------------------------- + reset local array ptrs +------------------------------------------------------------------------- */ + +void AtomVecPAFIPATH::grow_reset() +{ + tag = atom->tag; type = atom->type; + mask = atom->mask; image = atom->image; + x = atom->x; v = atom->v; f = atom->f; + path = atom->path; norm = atom->norm; dnorm = atom->dnorm; +} + + +/* ---------------------------------------------------------------------- + copy atom I info to atom J +------------------------------------------------------------------------- */ + +void AtomVecPAFIPATH::copy(int i, int j, int delflag) +{ + tag[j] = tag[i]; + type[j] = type[i]; + mask[j] = mask[i]; + image[j] = image[i]; + x[j][0] = x[i][0]; + x[j][1] = x[i][1]; + x[j][2] = x[i][2]; + + v[j][0] = v[i][0]; + v[j][1] = v[i][1]; + v[j][2] = v[i][2]; + + path[j][0] = path[i][0]; + path[j][1] = path[i][1]; + path[j][2] = path[i][2]; + + norm[j][0] = norm[i][0]; + norm[j][1] = norm[i][1]; + norm[j][2] = norm[i][2]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecPAFIPATH::pack_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecPAFIPATH::pack_comm_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + if (mask[i] & deform_groupbit) { + buf[m++] = v[j][0] + dvx; + buf[m++] = v[j][1] + dvy; + buf[m++] = v[j][2] + dvz; + } else { + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecPAFIPATH::unpack_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecPAFIPATH::unpack_comm_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + v[i][0] = buf[m++]; + v[i][1] = buf[m++]; + v[i][2] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecPAFIPATH::pack_reverse(int n, int first, double *buf) +{ + int i,m,last; + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = f[i][0]; + buf[m++] = f[i][1]; + buf[m++] = f[i][2]; + } + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecPAFIPATH::unpack_reverse(int n, int *list, double *buf) +{ + int i,j,m; + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + f[j][0] += buf[m++]; + f[j][1] += buf[m++]; + f[j][2] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecPAFIPATH::pack_border(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = path[j][0]; + buf[m++] = path[j][1]; + buf[m++] = path[j][2]; + buf[m++] = norm[j][0]; + buf[m++] = norm[j][1]; + buf[m++] = norm[j][2]; + buf[m++] = dnorm[j][0]; + buf[m++] = dnorm[j][1]; + buf[m++] = dnorm[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = path[j][0]; + buf[m++] = path[j][1]; + buf[m++] = path[j][2]; + buf[m++] = norm[j][0]; + buf[m++] = norm[j][1]; + buf[m++] = norm[j][2]; + buf[m++] = dnorm[j][0]; + buf[m++] = dnorm[j][1]; + buf[m++] = dnorm[j][2]; + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecPAFIPATH::pack_border_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = path[j][0]; + buf[m++] = path[j][1]; + buf[m++] = path[j][2]; + buf[m++] = norm[j][0]; + buf[m++] = norm[j][1]; + buf[m++] = norm[j][2]; + buf[m++] = dnorm[j][0]; + buf[m++] = dnorm[j][1]; + buf[m++] = dnorm[j][2]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = path[j][0]; + buf[m++] = path[j][1]; + buf[m++] = path[j][2]; + buf[m++] = norm[j][0]; + buf[m++] = norm[j][1]; + buf[m++] = norm[j][2]; + buf[m++] = dnorm[j][0]; + buf[m++] = dnorm[j][1]; + buf[m++] = dnorm[j][2]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = path[j][0]; + buf[m++] = path[j][1]; + buf[m++] = path[j][2]; + buf[m++] = norm[j][0]; + buf[m++] = norm[j][1]; + buf[m++] = norm[j][2]; + buf[m++] = dnorm[j][0]; + buf[m++] = dnorm[j][1]; + buf[m++] = dnorm[j][2]; + if (mask[i] & deform_groupbit) { + buf[m++] = v[j][0] + dvx; + buf[m++] = v[j][1] + dvy; + buf[m++] = v[j][2] + dvz; + } else { + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecPAFIPATH::pack_border_hybrid(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = path[j][0]; + buf[m++] = path[j][1]; + buf[m++] = path[j][2]; + buf[m++] = norm[j][0]; + buf[m++] = norm[j][1]; + buf[m++] = norm[j][2]; + buf[m++] = dnorm[j][0]; + buf[m++] = dnorm[j][1]; + buf[m++] = dnorm[j][2]; + } + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecPAFIPATH::unpack_border(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + tag[i] = (tagint) ubuf(buf[m++]).i; + type[i] = (int) ubuf(buf[m++]).i; + mask[i] = (int) ubuf(buf[m++]).i; + path[i][0] = buf[m++]; + path[i][1] = buf[m++]; + path[i][2] = buf[m++]; + norm[i][0] = buf[m++]; + norm[i][1] = buf[m++]; + norm[i][2] = buf[m++]; + dnorm[i][0] = buf[m++]; + dnorm[i][1] = buf[m++]; + dnorm[i][2] = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); + +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecPAFIPATH::unpack_border_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + tag[i] = (tagint) ubuf(buf[m++]).i; + type[i] = (int) ubuf(buf[m++]).i; + mask[i] = (int) ubuf(buf[m++]).i; + path[i][0] = buf[m++]; + path[i][1] = buf[m++]; + path[i][2] = buf[m++]; + norm[i][0] = buf[m++]; + norm[i][1] = buf[m++]; + norm[i][2] = buf[m++]; + dnorm[i][0] = buf[m++]; + dnorm[i][1] = buf[m++]; + dnorm[i][2] = buf[m++]; + v[i][0] = buf[m++]; + v[i][1] = buf[m++]; + v[i][2] = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); + +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecPAFIPATH::unpack_border_hybrid(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + path[i][0] = buf[m++]; + path[i][1] = buf[m++]; + path[i][2] = buf[m++]; + norm[i][0] = buf[m++]; + norm[i][1] = buf[m++]; + norm[i][2] = buf[m++]; + dnorm[i][0] = buf[m++]; + dnorm[i][1] = buf[m++]; + dnorm[i][2] = buf[m++]; + } + + return m; +} + +/* ---------------------------------------------------------------------- + pack all atom quantities for shipping to another proc + xyz must be 1st 3 values, so that comm::exchange can test on them +------------------------------------------------------------------------- */ + +int AtomVecPAFIPATH::pack_exchange(int i, double *buf) +{ + int m = 1; + buf[m++] = x[i][0]; + buf[m++] = x[i][1]; + buf[m++] = x[i][2]; + buf[m++] = v[i][0]; + buf[m++] = v[i][1]; + buf[m++] = v[i][2]; + buf[m++] = ubuf(tag[i]).d; + buf[m++] = ubuf(type[i]).d; + buf[m++] = ubuf(mask[i]).d; + buf[m++] = ubuf(image[i]).d; + + buf[m++] = path[i][0]; + buf[m++] = path[i][1]; + buf[m++] = path[i][2]; + buf[m++] = norm[i][0]; + buf[m++] = norm[i][1]; + buf[m++] = norm[i][2]; + buf[m++] = dnorm[i][0]; + buf[m++] = dnorm[i][1]; + buf[m++] = dnorm[i][2]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecPAFIPATH::unpack_exchange(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + int m = 1; + x[nlocal][0] = buf[m++]; + x[nlocal][1] = buf[m++]; + x[nlocal][2] = buf[m++]; + v[nlocal][0] = buf[m++]; + v[nlocal][1] = buf[m++]; + v[nlocal][2] = buf[m++]; + tag[nlocal] = (tagint) ubuf(buf[m++]).i; + type[nlocal] = (int) ubuf(buf[m++]).i; + mask[nlocal] = (int) ubuf(buf[m++]).i; + image[nlocal] = (imageint) ubuf(buf[m++]).i; + + path[nlocal][0] = buf[m++]; + path[nlocal][1] = buf[m++]; + path[nlocal][2] = buf[m++]; + norm[nlocal][0] = buf[m++]; + norm[nlocal][1] = buf[m++]; + norm[nlocal][2] = buf[m++]; + dnorm[nlocal][0] = buf[m++]; + dnorm[nlocal][1] = buf[m++]; + dnorm[nlocal][2] = buf[m++]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]-> + unpack_exchange(nlocal,&buf[m]); + + atom->nlocal++; + + return m; +} + +/* ---------------------------------------------------------------------- + size of restart data for all atoms owned by this proc + include extra data stored by fixes +------------------------------------------------------------------------- */ + +int AtomVecPAFIPATH::size_restart() +{ + int i; + + int nlocal = atom->nlocal; + int n = 20 * nlocal; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + for (i = 0; i < nlocal; i++) + n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); + + return n; +} + +/* ---------------------------------------------------------------------- + pack atom I's data for restart file including extra quantities + xyz must be 1st 3 values, so that read_restart can test on them + molecular types may be negative, but write as positive +------------------------------------------------------------------------- */ + +int AtomVecPAFIPATH::pack_restart(int i, double *buf) +{ + int m = 1; + + buf[m++] = x[i][0]; + buf[m++] = x[i][1]; + buf[m++] = x[i][2]; + buf[m++] = ubuf(tag[i]).d; + buf[m++] = ubuf(type[i]).d; + buf[m++] = ubuf(mask[i]).d; + buf[m++] = ubuf(image[i]).d; + buf[m++] = v[i][0]; + buf[m++] = v[i][1]; + buf[m++] = v[i][2]; + + buf[m++] = path[i][0]; + buf[m++] = path[i][1]; + buf[m++] = path[i][2]; + buf[m++] = norm[i][0]; + buf[m++] = norm[i][1]; + buf[m++] = norm[i][2]; + buf[m++] = dnorm[i][0]; + buf[m++] = dnorm[i][1]; + buf[m++] = dnorm[i][2]; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- + unpack data for one atom from restart file including extra quantities +------------------------------------------------------------------------- */ + +int AtomVecPAFIPATH::unpack_restart(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + grow(0); + if (atom->nextra_store) + memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); + } + + int m = 1; + x[nlocal][0] = buf[m++]; + x[nlocal][1] = buf[m++]; + x[nlocal][2] = buf[m++]; + tag[nlocal] = (tagint) ubuf(buf[m++]).i; + type[nlocal] = (int) ubuf(buf[m++]).i; + mask[nlocal] = (int) ubuf(buf[m++]).i; + image[nlocal] = (imageint) ubuf(buf[m++]).i; + v[nlocal][0] = buf[m++]; + v[nlocal][1] = buf[m++]; + v[nlocal][2] = buf[m++]; + + path[nlocal][0] = buf[m++]; + path[nlocal][1] = buf[m++]; + path[nlocal][2] = buf[m++]; + norm[nlocal][0] = buf[m++]; + norm[nlocal][1] = buf[m++]; + norm[nlocal][2] = buf[m++]; + dnorm[nlocal][0] = buf[m++]; + dnorm[nlocal][1] = buf[m++]; + dnorm[nlocal][2] = buf[m++]; + + double **extra = atom->extra; + if (atom->nextra_store) { + int size = static_cast (buf[0]) - m; + for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; + } + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + create one atom of itype at coord + set other values to defaults +------------------------------------------------------------------------- */ + +void AtomVecPAFIPATH::create_atom(int itype, double *coord) +{ + + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + tag[nlocal] = 0; + type[nlocal] = itype; + x[nlocal][0] = coord[0]; + x[nlocal][1] = coord[1]; + x[nlocal][2] = coord[2]; + mask[nlocal] = 1; + image[nlocal] = ((imageint) IMGMAX << IMG2BITS) | + ((imageint) IMGMAX << IMGBITS) | IMGMAX; + v[nlocal][0] = 0.0; + v[nlocal][1] = 0.0; + v[nlocal][2] = 0.0; + + path[nlocal][0] = 0.0; + path[nlocal][1] = 0.0; + path[nlocal][2] = 0.0; + norm[nlocal][0] = 0.0; + norm[nlocal][1] = 0.0; + norm[nlocal][2] = 0.0; + dnorm[nlocal][0] = 0.0; + dnorm[nlocal][1] = 0.0; + dnorm[nlocal][2] = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack one line from Atoms section of data file + initialize other atom quantities +------------------------------------------------------------------------- */ + +void AtomVecPAFIPATH::data_atom(double *coord, imageint imagetmp, char **values) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + tag[nlocal] = ATOTAGINT(values[0]); + type[nlocal] = atoi(values[1]); + if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) + error->one(FLERR,"Invalid atom type in Atoms section of data file"); + + x[nlocal][0] = coord[0]; + x[nlocal][1] = coord[1]; + x[nlocal][2] = coord[2]; + + path[nlocal][0] = atof(values[5]); + path[nlocal][1] = atof(values[6]); + path[nlocal][2] = atof(values[7]); + + norm[nlocal][0] = atof(values[8]); + norm[nlocal][1] = atof(values[9]); + norm[nlocal][2] = atof(values[10]); + + dnorm[nlocal][0] = atof(values[11]); + dnorm[nlocal][1] = atof(values[12]); + dnorm[nlocal][2] = atof(values[13]); + + image[nlocal] = imagetmp; + + mask[nlocal] = 1; + v[nlocal][0] = 0.0; + v[nlocal][1] = 0.0; + v[nlocal][2] = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack hybrid quantities from one line in Atoms section of data file + initialize other atom quantities for this sub-style +------------------------------------------------------------------------- */ + +int AtomVecPAFIPATH::data_atom_hybrid(int nlocal, char **values) +{ + + path[nlocal][0] = atof(values[0]); + path[nlocal][1] = atof(values[1]); + path[nlocal][2] = atof(values[2]); + + norm[nlocal][0] = atof(values[3]); + norm[nlocal][1] = atof(values[4]); + norm[nlocal][2] = atof(values[5]); + + dnorm[nlocal][0] = atof(values[6]); + dnorm[nlocal][1] = atof(values[7]); + dnorm[nlocal][2] = atof(values[8]); + + return 9; +} + +/* ---------------------------------------------------------------------- + pack atom info for data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecPAFIPATH::pack_data(double **buf) +{ + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + buf[i][0] = ubuf(tag[i]).d; + buf[i][1] = ubuf(type[i]).d; + buf[i][2] = x[i][0]; + buf[i][3] = x[i][1]; + buf[i][4] = x[i][2]; + + buf[i][5] = path[i][0]; + buf[i][6] = path[i][1]; + buf[i][7] = path[i][2]; + + buf[i][8] = norm[i][0]; + buf[i][9] = norm[i][1]; + buf[i][10] = norm[i][2]; + + buf[i][11] = dnorm[i][0]; + buf[i][12] = dnorm[i][1]; + buf[i][13] = dnorm[i][2]; + + buf[i][14] = ubuf((image[i] & IMGMASK) - IMGMAX).d; + buf[i][15] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; + buf[i][16] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d; + } +} + +/* ---------------------------------------------------------------------- + pack hybrid atom info for data file +------------------------------------------------------------------------- */ + +int AtomVecPAFIPATH::pack_data_hybrid(int i, double *buf) +{ + buf[0] = path[i][0]; + buf[1] = path[i][1]; + buf[2] = path[i][2]; + + buf[3] = norm[i][0]; + buf[4] = norm[i][1]; + buf[5] = norm[i][2]; + + buf[6] = dnorm[i][0]; + buf[7] = dnorm[i][1]; + buf[8] = dnorm[i][2]; + return 9; +} + +/* ---------------------------------------------------------------------- + write atom info to data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecPAFIPATH::write_data(FILE *fp, int n, double **buf) +{ + for (int i = 0; i < n; i++) + fprintf(fp,TAGINT_FORMAT \ + " %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e" + " %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", + (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, + buf[i][2],buf[i][3],buf[i][4], + buf[i][5],buf[i][6],buf[i][7], + buf[i][8],buf[i][9],buf[i][10], + buf[i][11],buf[i][12],buf[i][13], + (int) ubuf(buf[i][14]).i,(int) ubuf(buf[i][15]).i, + (int) ubuf(buf[i][16]).i); +} + +/* ---------------------------------------------------------------------- + write hybrid atom info to data file +------------------------------------------------------------------------- */ + +int AtomVecPAFIPATH::write_data_hybrid(FILE *fp, double *buf) +{ + fprintf(fp,"%-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e", + buf[0],buf[1],buf[2], + buf[3],buf[4],buf[5], + buf[6],buf[7],buf[8]); + return 9; +} + +/* ---------------------------------------------------------------------- + return # of bytes of allocated memory +------------------------------------------------------------------------- */ + +bigint AtomVecPAFIPATH::memory_usage() +{ + bigint bytes = 0; + + if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); + if (atom->memcheck("type")) bytes += memory->usage(type,nmax); + if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); + if (atom->memcheck("image")) bytes += memory->usage(image,nmax); + if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); + if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); + if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3); + + if (atom->memcheck("path")) bytes += memory->usage(path,nmax,3); + if (atom->memcheck("norm")) bytes += memory->usage(norm,nmax,3); + if (atom->memcheck("dnorm")) bytes += memory->usage(dnorm,nmax,3); + + return bytes; +} diff --git a/src/USER-PAFI/atom_vec_pafipath.h b/src/USER-PAFI/atom_vec_pafipath.h new file mode 100644 index 0000000000..25e13ae49f --- /dev/null +++ b/src/USER-PAFI/atom_vec_pafipath.h @@ -0,0 +1,91 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Thomas Swinburne (CNRS & CINaM, Marseille, France) + + Please cite the related publication: + T.D. Swinburne and M.-C. Marinica, Unsupervised calculation of free energy barriers in large crystalline systems, Physical Review Letters 2018 +------------------------------------------------------------------------- */ + + +#ifdef ATOM_CLASS + +AtomStyle(pafipath,AtomVecPAFIPATH) + +#else + +#ifndef LMP_ATOM_VEC_PAFIPATH_H +#define LMP_ATOM_VEC_PAFIPATH_H + +#include "atom_vec.h" + +namespace LAMMPS_NS { + +class AtomVecPAFIPATH : public AtomVec { + public: + AtomVecPAFIPATH(class LAMMPS *); + void grow(int); + void grow_reset(); + void copy(int, int, int); + int pack_comm(int, int *, double *, int, int *); + int pack_comm_vel(int, int *, double *, int, int *); + void unpack_comm(int, int, double *); + void unpack_comm_vel(int, int, double *); + int pack_reverse(int, int, double *); + void unpack_reverse(int, int *, double *); + int pack_border(int, int *, double *, int, int *); + int pack_border_vel(int, int *, double *, int, int *); + int pack_border_hybrid(int, int *, double *); + void unpack_border(int, int, double *); + void unpack_border_vel(int, int, double *); + int unpack_border_hybrid(int, int, double *); + int pack_exchange(int, double *); + int unpack_exchange(double *); + int size_restart(); + int pack_restart(int, double *); + int unpack_restart(double *); + void create_atom(int, double *); + virtual void data_atom(double *, imageint, char **); + virtual int data_atom_hybrid(int, char **); + virtual void pack_data(double **); + virtual int pack_data_hybrid(int, double *); + virtual void write_data(FILE *, int, double **); + virtual int write_data_hybrid(FILE *, double *); + bigint memory_usage(); + + private: + tagint *tag; + int *type,*mask; + imageint *image; + double **x,**v,**f; // lattice quantities + // 0th, 1st and 2nd derivative of reference path w.r.t. to path coordinate r + double **path,**norm,**dnorm; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/USER-PAFI/fix_ave_deviation.cpp b/src/USER-PAFI/fix_ave_deviation.cpp new file mode 100644 index 0000000000..1b6646db1d --- /dev/null +++ b/src/USER-PAFI/fix_ave_deviation.cpp @@ -0,0 +1,259 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +#include +#include +#include "fix_ave_deviation.h" +#include "atom.h" +#include "domain.h" +#include "update.h" +#include "modify.h" +#include "compute.h" +#include "input.h" +#include "variable.h" +#include "memory.h" +#include "error.h" +#include "force.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +#define INVOKED_PERATOM 8 + +/* ---------------------------------------------------------------------- */ + +FixAveDeviation::FixAveDeviation(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), nvalues(3), array(NULL) +{ + if (narg < 6) error->all(FLERR,"Illegal fix ave/deviation command"); + + if (!atom->pafi_flag) error->all(FLERR,"Fix ave/deviation requires atom_style pafi or pafipath"); + + nevery = force->inumeric(FLERR,arg[3]); + nrepeat = force->inumeric(FLERR,arg[4]); + peratom_freq = force->inumeric(FLERR,arg[5]); + + // this fix produces a per-atom array + nvalues = 3; + peratom_flag = 1; + array_flag = 1; + size_peratom_cols = 3; + + // perform initial allocation of atom-based array + // register with Atom class + grow_arrays(atom->nmax); + atom->add_callback(0); + + // set to initial deviation + + int nlocal = atom->nlocal; + int *mask = atom->mask; + double **x = atom->x; + double **path = atom->path; + double deviation[3] = {0.,0.,0.}; + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { + for(int j=0;j<3;j++) deviation[j] = x[i][j]-path[i][j]; // x-path + domain->minimum_image(deviation); + for(int j=0;j<3;j++) array[i][j] = deviation[j]; + } + + // nvalid = next step on which end_of_step does something + // add nvalid to all computes that store invocation times + // since don't know a priori which are invoked by this fix + // once in end_of_step() can set timestep for ones actually invoked + + irepeat = 0; + nvalid_last = -1; + nvalid = nextvalid(); + modify->addstep_compute_all(nvalid); +} + +/* ---------------------------------------------------------------------- */ + +FixAveDeviation::~FixAveDeviation() +{ + // unregister callback to this fix from Atom class + + atom->delete_callback(id,0); + memory->destroy(array); +} + +/* ---------------------------------------------------------------------- */ + +int FixAveDeviation::setmask() +{ + int mask = 0; + mask |= END_OF_STEP; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixAveDeviation::init() +{ + // need to reset nvalid if nvalid < ntimestep b/c minimize was performed + if (nvalid < update->ntimestep) { + irepeat = 0; + nvalid = nextvalid(); + modify->addstep_compute_all(nvalid); + } +} + +/* ---------------------------------------------------------------------- + only does something if nvalid = current timestep +------------------------------------------------------------------------- */ + +void FixAveDeviation::setup(int vflag) +{ + end_of_step(); +} + +/* ---------------------------------------------------------------------- */ + +void FixAveDeviation::end_of_step() +{ + int i,j,m,n; + + // skip if not step which requires doing something + // error check if timestep was reset in an invalid manner + + bigint ntimestep = update->ntimestep; + if (ntimestep < nvalid_last || ntimestep > nvalid) + error->all(FLERR,"Invalid timestep reset for fix ave/deviation"); + if (ntimestep != nvalid) return; + nvalid_last = nvalid; + + // zero if first step + + int nlocal = atom->nlocal; + + if (irepeat == 0) + for (i = 0; i < nlocal; i++) + for (m = 0; m < nvalues; m++) + array[i][m] = 0.0; + + // accumulate results of attributes,computes,fixes,variables to local copy + // compute/fix/variable may invoke computes so wrap with clear/add + + //modify->clearstep_compute(); + + int *mask = atom->mask; + double **x = atom->x; + double **path = atom->path; + double deviation[3] = {0.,0.,0.}; + for (i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + for(int j=0;j<3;j++) deviation[j] = x[i][j]-path[i][j]; // x-path + domain->minimum_image(deviation); + for(int j=0;j<3;j++) array[i][j] += deviation[j]; + } + + // done if irepeat < nrepeat + // else reset irepeat and nvalid + + irepeat++; + if (irepeat < nrepeat) { + nvalid += nevery; + //modify->addstep_compute(nvalid); + return; + } + + irepeat = 0; + nvalid = ntimestep+peratom_freq - (nrepeat-1)*nevery; + //modify->addstep_compute(nvalid); + + if (array == NULL) return; + + // average the final result for the Nfreq timestep + double repeat = nrepeat; + for (i = 0; i < nlocal; i++) + for (m = 0; m < nvalues; m++) + array[i][m] /= repeat; +} + +/* ---------------------------------------------------------------------- + return array value - need to MPI_reduce?? +------------------------------------------------------------------------- */ + +double FixAveDeviation::compute_array(int i,int j) { + return array[i][j]; +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based array +------------------------------------------------------------------------- */ + +double FixAveDeviation::memory_usage() +{ + double bytes; + bytes = atom->nmax*nvalues * sizeof(double); + return bytes; +} + +/* ---------------------------------------------------------------------- + allocate atom-based array +------------------------------------------------------------------------- */ + +void FixAveDeviation::grow_arrays(int nmax) +{ + memory->grow(array,nmax,nvalues,"fix_ave/deviation:array"); + array_atom = array; + if (array) vector_atom = array[0]; + else vector_atom = NULL; +} + +/* ---------------------------------------------------------------------- + copy values within local atom-based array +------------------------------------------------------------------------- */ + +void FixAveDeviation::copy_arrays(int i, int j, int delflag) +{ + for (int m = 0; m < nvalues; m++) + array[j][m] = array[i][m]; +} + +/* ---------------------------------------------------------------------- + pack values in local atom-based array for exchange with another proc +------------------------------------------------------------------------- */ + +int FixAveDeviation::pack_exchange(int i, double *buf) +{ + for (int m = 0; m < nvalues; m++) buf[m] = array[i][m]; + return nvalues; +} + +/* ---------------------------------------------------------------------- + unpack values in local atom-based array from exchange with another proc +------------------------------------------------------------------------- */ + +int FixAveDeviation::unpack_exchange(int nlocal, double *buf) +{ + for (int m = 0; m < nvalues; m++) array[nlocal][m] = buf[m]; + return nvalues; +} + +/* ---------------------------------------------------------------------- + calculate nvalid = next step on which end_of_step does something + can be this timestep if multiple of nfreq and nrepeat = 1 + else backup from next multiple of nfreq +------------------------------------------------------------------------- */ + +bigint FixAveDeviation::nextvalid() +{ + bigint nvalid = (update->ntimestep/peratom_freq)*peratom_freq + peratom_freq; + if (nvalid-peratom_freq == update->ntimestep && nrepeat == 1) + nvalid = update->ntimestep; + else + nvalid -= (nrepeat-1)*nevery; + if (nvalid < update->ntimestep) nvalid += peratom_freq; + return nvalid; +} diff --git a/src/USER-PAFI/fix_ave_deviation.h b/src/USER-PAFI/fix_ave_deviation.h new file mode 100644 index 0000000000..e8e165bab7 --- /dev/null +++ b/src/USER-PAFI/fix_ave_deviation.h @@ -0,0 +1,71 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(ave/deviation,FixAveDeviation) + +#else + +#ifndef LMP_FIX_AVE_DEVIATION_H +#define LMP_FIX_AVE_DEVIATION_H + +#include +#include "fix.h" + +namespace LAMMPS_NS { + +class FixAveDeviation : public Fix { + public: + FixAveDeviation(class LAMMPS *, int, char **); + ~FixAveDeviation(); + int setmask(); + void init(); + void setup(int); + void end_of_step(); + + double memory_usage(); + void grow_arrays(int); + void copy_arrays(int, int, int); + int pack_exchange(int, double *); + int unpack_exchange(int, double *); + + double compute_array(int,int); + + private: + int nvalues; + int nrepeat,irepeat; + bigint nvalid,nvalid_last; + double **array; + bigint nextvalid(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Invalid timestep reset for fix ave/deviation + +Resetting the timestep has invalidated the sequence of timesteps this +fix needs to process. + +*/ diff --git a/src/USER-PAFI/fix_hp.cpp b/src/USER-PAFI/fix_hp.cpp new file mode 100644 index 0000000000..fb169f577e --- /dev/null +++ b/src/USER-PAFI/fix_hp.cpp @@ -0,0 +1,648 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Thomas Swinburne (CNRS & CINaM, Marseille, France) + + Please cite the related publication: + T.D. Swinburne and M.-C. Marinica, Unsupervised calculation of free energy barriers in large crystalline systems, Physical Review Letters 2018 +------------------------------------------------------------------------- */ + + +#include +#include +#include +#include +#include "fix_hp.h" +#include "math_extra.h" +#include "atom.h" +#include "force.h" +#include "update.h" +#include "modify.h" +#include "compute.h" +#include "domain.h" +#include "region.h" +#include "respa.h" +#include "comm.h" +#include "input.h" +#include "variable.h" +#include "random_mars.h" +#include "memory.h" +#include "error.h" +#include "group.h" +#include "citeme.h" + + + + + +using namespace LAMMPS_NS; + +static const char cite_user_pafi_package[] = + "USER-PAFI package:\n\n" + "@article{SwinburneMarinica2018,\n" + "author={T. D. Swinburne and M. C. Marinica},\n" + "title={Unsupervised calculation of free energy barriers in large crystalline systems},\n" + "journal={Physical Review Letters},\n" + "volume={276},\n" + "number={1},\n" + "pages={154--165},\n" + "year={2018},\n" + "publisher={APS}\n" + "}\n\n"; + + +using namespace FixConst; + +enum{NONE,CONSTANT,EQUAL,ATOM}; + +/* ---------------------------------------------------------------------- */ + +FixHP::FixHP(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), idregion(NULL), random(NULL) +{ + if (lmp->citeme) lmp->citeme->add(cite_user_pafi_package); + + if (narg < 5) error->all(FLERR,"Illegal fix hp command"); + + if (!atom->pafi_flag) error->all(FLERR,"Fix hp requires atom_style pafi or pafipath"); + + dynamic_group_allow = 1; + vector_flag = 1; + size_vector = 4; + global_freq = 1; + extvector = 0; + od_flag = 0; + com_flag = 0; + + respa_level_support = 1; + ilevel_respa = nlevels_respa = 0; + + temperature = force->numeric(FLERR,arg[3]); + t_period = force->numeric(FLERR,arg[4]); + seed = force->inumeric(FLERR,arg[5]); + // TODO UNITS + gamma = 1. / t_period / force->ftm2v; + sqrtD = sqrt(1.) * sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e*temperature) / force->ftm2v; + + // optional args + iregion = -1; + idregion = NULL; + int iarg = 6; + while (iarg < narg) { + if (strcmp(arg[iarg],"region") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix hp command"); + iregion = domain->find_region(arg[iarg+1]); + if (iregion == -1) + error->all(FLERR,"Region ID for fix hp does not exist"); + int n = strlen(arg[iarg+1]) + 1; + idregion = new char[n]; + strcpy(idregion,arg[iarg+1]); + iarg += 2; + } else if (strcmp(arg[iarg],"overdamped") == 0) { + od_flag = force->inumeric(FLERR,arg[iarg+1]); + iarg += 2; + } else if (strcmp(arg[iarg],"com") == 0) { + com_flag = force->inumeric(FLERR,arg[iarg+1]); + iarg += 2; + } else error->all(FLERR,"Illegal fix hp command"); + } + force_flag = 0; + + for(int i = 0; i < 10; i++) { + c_v[i] = 0.; + c_v_all[i] = 0.; + } + for(int i=0; i<5; i++) { + proj[i] = 0.0; + proj_all[i] = 0.0; + } + for(int i=0; i<4; i++) { + results[i] = 0.0; + results_all[i] = 0.0; + } + maxatom = 1; + memory->create(h,maxatom,3,"fixhp:h"); + + // initialize Marsaglia RNG with processor-unique seed + random = new RanMars(lmp,seed + comm->me); + + // nve + dynamic_group_allow = 1; + time_integrate = 1; +} + +/* ---------------------------------------------------------------------- */ + +FixHP::~FixHP() +{ + if (copymode) return; + delete random; + delete [] idregion; + memory->destroy(h); +} + +/* ---------------------------------------------------------------------- */ + +int FixHP::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + mask |= POST_FORCE_RESPA; + mask |= MIN_POST_FORCE; + mask |= INITIAL_INTEGRATE; + // nve + mask |= FINAL_INTEGRATE; + mask |= INITIAL_INTEGRATE_RESPA; + mask |= FINAL_INTEGRATE_RESPA; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixHP::init() +{ + // set index and check validity of region + // nve + dtv = update->dt; + dtf = 0.5 * update->dt * force->ftm2v; + + if (iregion >= 0) { + iregion = domain->find_region(idregion); + if (iregion == -1) + error->all(FLERR,"Region ID for fix hp does not exist"); + } + + if (strstr(update->integrate_style,"respa")) { + step_respa = ((Respa *) update->integrate)->step; // nve + nlevels_respa = ((Respa *) update->integrate)->nlevels; + if (respa_level >= 0) ilevel_respa = MIN(respa_level,nlevels_respa-1); + else ilevel_respa = nlevels_respa-1; + } + +} + +void FixHP::setup(int vflag) +{ + if (strstr(update->integrate_style,"verlet")) + post_force(vflag); + else + for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) { + ((Respa *) update->integrate)->copy_flevel_f(ilevel); + post_force_respa(vflag,ilevel,0); + ((Respa *) update->integrate)->copy_f_flevel(ilevel); + } +} + +void FixHP::min_setup(int vflag) +{ + post_force(vflag); +} + + +void FixHP::post_force(int vflag) +{ + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + // update region if necessary + + Region *region = NULL; + if (iregion >= 0) { + region = domain->regions[iregion]; + region->prematch(); + } + // reallocate norm array if necessary + if (atom->nmax > maxatom) { + maxatom = atom->nmax; + memory->destroy(h); + memory->create(h,maxatom,3,"fixhp:h"); + } + + double **path = atom->path; + double **norm = atom->norm; + double **dnorm = atom->dnorm; + + double xum=0.; + + // proj 0,1,2 = f.n, v.n, h.n + // proj 3,4,5 = psi, f.n**2, f*(1-psi) + // c_v 0,1,2 = fxcom, fycom, fzcom etc + for(int i = 0; i < 10; i++) { + c_v[i] = 0.; + c_v_all[i] = 0.; + } + for(int i = 0; i < 5; i++) { + proj[i] = 0.; + proj_all[i] = 0.; + } + + double deviation[3] = {0.,0.,0.}; + + double fn; + + force_flag=0; + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue; + + h[i][0] = random->uniform() - 0.5; + h[i][1] = random->uniform() - 0.5; + h[i][2] = random->uniform() - 0.5; + + proj[0] += f[i][0] * norm[i][0]; // f.n + proj[0] += f[i][1] * norm[i][1]; // f.n + proj[0] += f[i][2] * norm[i][2]; // f.n + + proj[1] += v[i][0] * norm[i][0]; // v.n + proj[1] += v[i][1] * norm[i][1]; // v.n + proj[1] += v[i][2] * norm[i][2]; // v.n + + proj[2] += h[i][0] * norm[i][0]; // h.n + proj[2] += h[i][1] * norm[i][1]; // h.n + proj[2] += h[i][2] * norm[i][2]; // h.n + + deviation[0] = x[i][0]-path[i][0]; // x-path + deviation[1] = x[i][1]-path[i][1]; // x-path + deviation[2] = x[i][2]-path[i][2]; // x-path + domain->minimum_image(deviation); + + proj[3] += dnorm[i][0]*deviation[0]; // (x-path).dn/nn = psi + proj[3] += dnorm[i][1]*deviation[1]; // (x-path).dn/nn = psi + proj[3] += dnorm[i][2]*deviation[2]; // (x-path).dn/nn = psi + + proj[4] += norm[i][0]*deviation[0]; // (x-path).dn/nn = psi + proj[4] += norm[i][1]*deviation[1]; // (x-path).dn/nn = psi + proj[4] += norm[i][2]*deviation[2]; // (x-path).dn/nn = psi + + } + } + + if(com_flag == 0){ + c_v[9] += 1.0; + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue; + + c_v[0] += f[i][0]; + c_v[1] += f[i][1]; + c_v[2] += f[i][2]; + + c_v[3] += v[i][0]; + c_v[4] += v[i][1]; + c_v[5] += v[i][2]; + + c_v[6] += h[i][0]; + c_v[7] += h[i][1]; + c_v[8] += h[i][2]; + + c_v[9] += 1.0; + } + } + MPI_Allreduce(proj,proj_all,5,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(c_v,c_v_all,10,MPI_DOUBLE,MPI_SUM,world); + + // results - f.n*(1-psi), (f.n)^2*(1-psi)^2, 1-psi + if(comm->me ==0) { + results_all[0] = proj_all[0] * (1.-proj_all[3]); + results_all[1] = results_all[0] * results_all[0]; + results_all[2] = 1.-proj_all[3]; + results_all[3] = proj_all[4]; + } + MPI_Bcast(results_all,4,MPI_DOUBLE,0,world); + force_flag = 1; + + for (int i = 0; i < nlocal; i++){ + if (mask[i] & groupbit) { + if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue; + + f[i][0] -= proj_all[0] * norm[i][0] + c_v_all[0]/c_v_all[9]; + f[i][1] -= proj_all[0] * norm[i][1] + c_v_all[1]/c_v_all[9]; + f[i][2] -= proj_all[0] * norm[i][2] + c_v_all[2]/c_v_all[9]; + + v[i][0] -= proj_all[1] * norm[i][0] + c_v_all[3]/c_v_all[9]; + v[i][1] -= proj_all[1] * norm[i][1] + c_v_all[4]/c_v_all[9]; + v[i][2] -= proj_all[1] * norm[i][2] + c_v_all[5]/c_v_all[9]; + + h[i][0] -= proj_all[2] * norm[i][0] + c_v_all[6]/c_v_all[9]; + h[i][1] -= proj_all[2] * norm[i][1] + c_v_all[7]/c_v_all[9]; + h[i][2] -= proj_all[2] * norm[i][2] + c_v_all[8]/c_v_all[9]; + } + } + + + if (od_flag == 0) { + for (int i = 0; i < nlocal; i++){ + if (mask[i] & groupbit) { + if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue; + + if(rmass) mass_f = sqrt(rmass[i]); + else mass_f = sqrt(mass[type[i]]); + + f[i][0] += -gamma * mass_f * mass_f * v[i][0] + sqrtD * mass_f * h[i][0]; + f[i][1] += -gamma * mass_f * mass_f * v[i][1] + sqrtD * mass_f * h[i][1]; + f[i][2] += -gamma * mass_f * mass_f * v[i][2] + sqrtD * mass_f * h[i][2]; + } + } + } else { + for (int i = 0; i < nlocal; i++){ + if (mask[i] & groupbit) { + if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue; + + if(rmass) mass_f = sqrt(rmass[i]); + else mass_f = sqrt(mass[type[i]]); + + f[i][0] += sqrtD * h[i][0] * mass_f; + f[i][1] += sqrtD * h[i][1] * mass_f; + f[i][2] += sqrtD * h[i][2] * mass_f; + + + f[i][0] /= gamma * mass_f * mass_f; + f[i][1] /= gamma * mass_f * mass_f; + f[i][2] /= gamma * mass_f * mass_f; + + } + } + } +} + +void FixHP::post_force_respa(int vflag, int ilevel, int iloop) +{ + // set force to desired value on requested level, 0.0 on other levels + + if (ilevel == ilevel_respa) post_force(vflag); + else { + Region *region = NULL; + if (iregion >= 0) { + region = domain->regions[iregion]; + region->prematch(); + } + double **x = atom->x; + double **f = atom->f; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue; + for (int k = 0; k < 3; k++) f[i][k] = 0.0; + } + } +}; + +void FixHP::min_post_force(int vflag) +{ + post_force(vflag); +}; + +double FixHP::compute_vector(int n) +{ + return results_all[n]; +}; + + + +void FixHP::initial_integrate(int vflag) +{ + double dtfm; + + // update v and x of atoms in group + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + + double **norm = atom->norm; + + for(int i = 0; i < 10; i++) { + c_v[i] = 0.; + c_v_all[i] = 0.; + } + for(int i = 0; i < 5; i++) { + proj[i] = 0.; + proj_all[i] = 0.; + } + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + proj[0] += f[i][0] * norm[i][0]; // f.n + proj[0] += f[i][1] * norm[i][1]; // f.n + proj[0] += f[i][2] * norm[i][2]; // f.n + + proj[1] += v[i][0] * norm[i][0]; // v.n + proj[1] += v[i][1] * norm[i][1]; // v.n + proj[1] += v[i][2] * norm[i][2]; // v.n + } + } + if(com_flag == 0){ + c_v[9] += 1.0; + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + + c_v[0] += v[i][0]; + c_v[1] += v[i][1]; + c_v[2] += v[i][2]; + + c_v[3] += f[i][0]; + c_v[4] += f[i][1]; + c_v[5] += f[i][2]; + + c_v[9] += 1.0; + } + } + + + MPI_Allreduce(proj,proj_all,5,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(c_v,c_v_all,10,MPI_DOUBLE,MPI_SUM,world); + + if (od_flag == 0){ + if (rmass) { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = dtf / rmass[i]; + v[i][0] += dtfm * (f[i][0]-norm[i][0]*proj_all[0] - c_v_all[3]/c_v_all[9]); + v[i][1] += dtfm * (f[i][1]-norm[i][1]*proj_all[0] - c_v_all[4]/c_v_all[9]); + v[i][2] += dtfm * (f[i][2]-norm[i][2]*proj_all[0] - c_v_all[5]/c_v_all[9]); + x[i][0] += dtv * (v[i][0]-norm[i][0]*proj_all[1] - c_v_all[0]/c_v_all[9]); + x[i][1] += dtv * (v[i][1]-norm[i][1]*proj_all[1] - c_v_all[1]/c_v_all[9]); + x[i][2] += dtv * (v[i][2]-norm[i][2]*proj_all[1] - c_v_all[2]/c_v_all[9]); + } + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = dtf / mass[type[i]]; + v[i][0] += dtfm * (f[i][0]-norm[i][0]*proj_all[0] - c_v_all[3]/c_v_all[9]); + v[i][1] += dtfm * (f[i][1]-norm[i][1]*proj_all[0] - c_v_all[4]/c_v_all[9]); + v[i][2] += dtfm * (f[i][2]-norm[i][2]*proj_all[0] - c_v_all[5]/c_v_all[9]); + x[i][0] += dtv * (v[i][0]-norm[i][0]*proj_all[1] - c_v_all[0]/c_v_all[9]); + x[i][1] += dtv * (v[i][1]-norm[i][1]*proj_all[1] - c_v_all[1]/c_v_all[9]); + x[i][2] += dtv * (v[i][2]-norm[i][2]*proj_all[1] - c_v_all[2]/c_v_all[9]); + } + } + } else { + if (rmass) { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = dtf / rmass[i]; + v[i][0] = 0.; + v[i][1] = 0.; + v[i][2] = 0.; + x[i][0] += dtv * (f[i][0]-norm[i][0]*proj_all[0] - c_v_all[3]/c_v_all[9]); + x[i][1] += dtv * (f[i][1]-norm[i][1]*proj_all[0] - c_v_all[4]/c_v_all[9]); + x[i][2] += dtv * (f[i][2]-norm[i][2]*proj_all[0] - c_v_all[5]/c_v_all[9]); + } + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = dtf / mass[type[i]]; + v[i][0] = 0.; + v[i][1] = 0.; + v[i][2] = 0.; + x[i][0] += dtv * (f[i][0]-norm[i][0]*proj_all[0] - c_v_all[3]/c_v_all[9]); + x[i][1] += dtv * (f[i][1]-norm[i][1]*proj_all[0] - c_v_all[4]/c_v_all[9]); + x[i][2] += dtv * (f[i][2]-norm[i][2]*proj_all[0] - c_v_all[5]/c_v_all[9]); + } + } + } +}; + +/* ---------------------------------------------------------------------- */ + +void FixHP::final_integrate() +{ + double dtfm; + + // update v of atoms in group + double **v = atom->v; + double **f = atom->f; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + double **norm = atom->norm; + + for(int i = 0; i < 10; i++) { + c_v[i] = 0.; + c_v_all[i] = 0.; + } + for(int i = 0; i < 5; i++) { + proj[i] = 0.; + proj_all[i] = 0.; + } + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + proj[0] += f[i][0] * norm[i][0]; // f.n + proj[0] += f[i][1] * norm[i][1]; // f.n + proj[0] += f[i][2] * norm[i][2]; // f.n + } + if(com_flag == 0){ + c_v[9] += 1.0; + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + c_v[3] += f[i][0]; + c_v[4] += f[i][1]; + c_v[5] += f[i][2]; + c_v[9] += 1.0; + } + } + + MPI_Allreduce(proj,proj_all,5,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(c_v,c_v_all,10,MPI_DOUBLE,MPI_SUM,world); + + if (od_flag == 0){ + if (rmass) { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = dtf / rmass[i]; + v[i][0] += dtfm * (f[i][0]-norm[i][0]*proj_all[0] - c_v_all[3]/c_v_all[9]); + v[i][1] += dtfm * (f[i][1]-norm[i][1]*proj_all[0] - c_v_all[4]/c_v_all[9]); + v[i][2] += dtfm * (f[i][2]-norm[i][2]*proj_all[0] - c_v_all[5]/c_v_all[9]); + } + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = dtf / mass[type[i]]; + v[i][0] += dtfm * (f[i][0]-norm[i][0]*proj_all[0] - c_v_all[3]/c_v_all[9]); + v[i][1] += dtfm * (f[i][1]-norm[i][1]*proj_all[0] - c_v_all[4]/c_v_all[9]); + v[i][2] += dtfm * (f[i][2]-norm[i][2]*proj_all[0] - c_v_all[5]/c_v_all[9]); + } + } + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + v[i][0] = 0.; + v[i][1] = 0.; + v[i][2] = 0.; + } + } +}; + +/* ---------------------------------------------------------------------- */ + +void FixHP::initial_integrate_respa(int vflag, int ilevel, int iloop) +{ + dtv = step_respa[ilevel]; + dtf = 0.5 * step_respa[ilevel] * force->ftm2v; + + // innermost level - NVE update of v and x + // all other levels - NVE update of v + + if (ilevel == 0) initial_integrate(vflag); + else final_integrate(); +}; + +/* ---------------------------------------------------------------------- */ + +void FixHP::final_integrate_respa(int ilevel, int iloop) +{ + dtf = 0.5 * step_respa[ilevel] * force->ftm2v; + final_integrate(); +}; + +/* ---------------------------------------------------------------------- */ + +void FixHP::reset_dt() +{ + dtv = update->dt; + dtf = 0.5 * update->dt * force->ftm2v; +}; + + +/* ---------------------------------------------------------------------- + memory usage of local atom-based array +------------------------------------------------------------------------- */ + +double FixHP::memory_usage() +{ + double bytes = 0.0; + bytes = maxatom*3 * sizeof(double); + return bytes; +}; diff --git a/src/USER-PAFI/fix_hp.h b/src/USER-PAFI/fix_hp.h new file mode 100644 index 0000000000..4edd8a18b6 --- /dev/null +++ b/src/USER-PAFI/fix_hp.h @@ -0,0 +1,101 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(hp,FixHP) + +#else + +#ifndef LMP_FIX_HP_H +#define LMP_FIX_HP_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixHP : public Fix { + public: + FixHP(class LAMMPS *, int, char **); + virtual ~FixHP(); + int setmask(); + virtual void init(); + + void setup(int); + void min_setup(int); + virtual void post_force(int); + + void post_force_respa(int, int, int); + void min_post_force(int); + double compute_vector(int); + // nve + virtual void initial_integrate(int); + virtual void final_integrate(); + virtual void initial_integrate_respa(int, int, int); + virtual void final_integrate_respa(int, int); + virtual void reset_dt(); + + double memory_usage(); + + protected: + int varflag,iregion; + char *idregion; + + double proj[5], proj_all[5]; // f,v,h, psi + double results[4], results_all[4]; // f.n, (f.n)**2, psi, dx.n + double c_v[10],c_v_all[10]; + + double temperature,gamma,sqrtD,t_period,local_norm,mass_f; + int force_flag,od_flag,com_flag; + int nlevels_respa,ilevel_respa; + int maxatom; + class RanMars *random; + int seed; + double **h; + // nve + double dtv,dtf; + double *step_respa; + int mass_require; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Region ID for fix setforce does not exist + +Self-explanatory. + +E: Variable name for fix setforce does not exist + +Self-explanatory. + +E: Variable for fix setforce is invalid style + +Only equal-style variables can be used. + +E: Cannot use non-zero forces in an energy minimization + +Fix setforce cannot be used in this manner. Use fix addforce +instead. + +*/ diff --git a/src/atom.cpp b/src/atom.cpp index 34ea253751..76d8f13b52 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -121,6 +121,12 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) eff_plastic_strain_rate = NULL; damage = NULL; + // USER-PAFI + + path = NULL; + norm = NULL; + dnorm = NULL; + // molecular info bond_per_atom = extra_bond_per_atom = 0; @@ -165,6 +171,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) sphere_flag = peri_flag = electron_flag = 0; wavepacket_flag = sph_flag = 0; + molecule_flag = 0; q_flag = mu_flag = 0; omega_flag = torque_flag = angmom_flag = 0; @@ -193,6 +200,10 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) eff_plastic_strain_rate_flag = 0; damage_flag = 0; + // USER-PAFI + + pafi_flag = 0; + // Peridynamic scale factor pdscale = 1.0; @@ -348,6 +359,12 @@ Atom::~Atom() memory->destroy(improper_atom3); memory->destroy(improper_atom4); + // USER-PAFI + + memory->destroy(path); + memory->destroy(norm); + memory->destroy(dnorm); + // delete custom atom arrays for (int i = 0; i < nivector; i++) { @@ -423,7 +440,7 @@ void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix) // customize by adding new flag sphere_flag = peri_flag = electron_flag = 0; - wavepacket_flag = sph_flag = 0; + wavepacket_flag = sph_flag = pafi_flag = 0; molecule_flag = 0; q_flag = mu_flag = 0; @@ -2280,6 +2297,11 @@ void *Atom::extract(char *name) if (strcmp(name,"dpdTheta") == 0) return (void *) dpdTheta; if (strcmp(name,"edpd_temp") == 0) return (void *) edpd_temp; + // USER-PAFI + if (strcmp(name,"norm") == 0) return (void *) norm; + if (strcmp(name,"dnorm") == 0) return (void *) dnorm; + if (strcmp(name,"path") == 0) return (void *) path; + return NULL; } diff --git a/src/atom.h b/src/atom.h index b2a657cf1a..61b581a4c8 100644 --- a/src/atom.h +++ b/src/atom.h @@ -110,6 +110,13 @@ class Atom : protected Pointers { double *edpd_cv; // heat capacity int cc_species; + // USER-PAFI package + + int pafi_flag; + double **path; + double **norm; + double **dnorm; + // molecular info int **nspecial; // 0,1,2 = cumulative # of 1-2,1-3,1-4 neighs diff --git a/src/library.cpp b/src/library.cpp index a653b83adb..b65d351e4f 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1483,6 +1483,191 @@ void lammps_scatter_atoms_subset(void *ptr, char *name, } #endif + + +/* ---------------------------------------------------------------------- + Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) + gather the named per atom fix and return it in user-allocated data + (extract_fix was found to give errors when running lammps in parallel) + data will be ordered by atom ID + requirement for consecutive atom IDs (1 to N) + id = fix ID + count: number of entries per atom + Fills 1d data, which must be pre-allocated to length of count * Natoms, where Natoms is as queried by get_natoms() + method: + alloc and zero count*Natom length vector + loop over nlocal to fill vector with my values + Allreduce to sum vector into data across all procs +------------------------------------------------------------------------- */ + +#if defined(LAMMPS_BIGBIG) +void lammps_gather_peratom_fix(void *ptr, char * /*id */, int /*count*/, void * /*data*/) +{ + LAMMPS *lmp = (LAMMPS *) ptr; + + BEGIN_CAPTURE + lmp->error->all(FLERR,"Library function lammps_gather_peratom_fix() not compatible with -DLAMMPS_BIGBIG"); + END_CAPTURE +} +#else +void lammps_gather_peratom_fix(void *ptr, char *id, int count, void *data) +{ + LAMMPS *lmp = (LAMMPS *) ptr; + + BEGIN_CAPTURE + { + int i,j,offset; + + int ifix = lmp->modify->find_fix(id); + if (ifix < 0) { + lmp->error->warning(FLERR,"lammps_gather_pertatom_fix: unknown fix id"); + return; + } + + Fix *fix = lmp->modify->fix[ifix]; + int natoms = static_cast (lmp->atom->natoms); + + // error if tags are not defined or not consecutive + int flag = 0; + if (lmp->atom->tag_enable == 0 || lmp->atom->tag_consecutive() == 0) + flag = 1; + if (lmp->atom->natoms > MAXSMALLINT) flag = 1; + if (flag) { + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"Library error in lammps_gather_peratom_fix"); + return; + } + + // copy = Natom length vector of per-atom values + // use atom ID to insert each atom's values into copy + // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID + + double *vector = NULL; + double **array = NULL; + if (count == 1) vector = (double *) fix->vector_atom; //vptr; + else array = (double **) fix->array_atom; //vptr; + + double *copy; + lmp->memory->create(copy,count*natoms,"lib/gather:copy"); + for (i = 0; i < count*natoms; i++) copy[i] = 0.0; + + tagint *tag = lmp->atom->tag; + int nlocal = lmp->atom->nlocal; + + if (count == 1) { + for (i = 0; i < nlocal; i++) + copy[tag[i]-1] = vector[i]; + } else { + for (i = 0; i < nlocal; i++) { + offset = count*(tag[i]-1); + for (j = 0; j < count; j++) + copy[offset++] = array[i][j]; + } + } + MPI_Allreduce(copy,data,count*natoms,MPI_DOUBLE,MPI_SUM,lmp->world); + lmp->memory->destroy(copy); + } + END_CAPTURE +} +#endif + +/* ---------------------------------------------------------------------- + Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) + gather the named per atom fix for a subset of atoms and return + it in user-allocated data + (extract_fix was found to give errors when running lammps in parallel) + data will be ordered by atom ID + requirement for consecutive atom IDs (1 to N) + id = fix ID + count: number of entries per atom + ndata = # of atoms to return data for (could be all atoms) + ids = list of ndata atom IDs to return data for + Fills 1d data, which must be pre-allocated to length of count * ndata, where Natoms is as queried by get_natoms() + method: + alloc and zero count*Natom length vector + loop over Nlocal to fill vector with my values + Allreduce to sum vector into data across all procs +------------------------------------------------------------------------- */ +#if defined(LAMMPS_BIGBIG) +void lammps_gather_peratom_fix_subset(void *ptr, char * /*id */, int /*count*/, + int /*ndata*/, int * /*ids*/, void * /*data*/) +{ + LAMMPS *lmp = (LAMMPS *) ptr; + + BEGIN_CAPTURE + lmp->error->all(FLERR,"Library function lammps_gather_peratom_fix_subset() not compatible with -DLAMMPS_BIGBIG"); + END_CAPTURE +} +#else +void lammps_gather_peratom_fix_subset(void *ptr, char *id, int count, + int ndata, int *ids, void *data) +{ + LAMMPS *lmp = (LAMMPS *) ptr; + + BEGIN_CAPTURE + { + int i,j,m,offset; + tagint aid; + + int ifix = lmp->modify->find_fix(id); + if (ifix < 0) { + lmp->error->warning(FLERR,"lammps_gather_pertatom_fix: unknown fix id"); + return; + } + + Fix *fix = lmp->modify->fix[ifix]; + int natoms = static_cast (lmp->atom->natoms); + + // error if tags are not defined or not consecutive + int flag = 0; + if (lmp->atom->tag_enable == 0 || lmp->atom->tag_consecutive() == 0) + flag = 1; + if (lmp->atom->natoms > MAXSMALLINT) flag = 1; + if (flag) { + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"Library error in lammps_gather_peratom_fix"); + return; + } + + // copy = Natom length vector of per-atom values + // use atom ID to insert each atom's values into copy + // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID + + double *vector = NULL; + double **array = NULL; + if (count == 1) vector = (double *) fix->vector_atom; //vptr; + else array = (double **) fix->array_atom; //vptr; + + double *copy; + lmp->memory->create(copy,count*natoms,"lib/gather:copy"); + for (i = 0; i < count*natoms; i++) copy[i] = 0.0; + + tagint *tag = lmp->atom->tag; + int nlocal = lmp->atom->nlocal; + + if (count == 1) { + for (i = 0; i < ndata; i++) { + aid = ids[i]; + if ((m = lmp->atom->map(aid)) >= 0 && m < nlocal) + copy[i] = vector[m]; + } + } else { + for (i = 0; i < ndata; i++) { + aid = ids[i]; + if ((m = lmp->atom->map(aid)) >= 0 && m < nlocal) { + offset = count*i; + for (j = 0; j < count; j++) + copy[offset++] = array[m][j]; + } + } + } + MPI_Allreduce(copy,data,count*natoms,MPI_DOUBLE,MPI_SUM,lmp->world); + lmp->memory->destroy(copy); + } + END_CAPTURE +} +#endif + /* ---------------------------------------------------------------------- create N atoms and assign them to procs based on coords id = atom IDs (optional, NULL will generate 1 to N) diff --git a/src/library.h b/src/library.h index f6f8d9d75c..28789b8c91 100644 --- a/src/library.h +++ b/src/library.h @@ -56,6 +56,8 @@ void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *); void lammps_scatter_atoms(void *, char *, int, int, void *); void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *); +void lammps_gather_peratom_fix(void *, char *, int, void *); + int lammps_config_has_package(char * package_name); int lammps_config_package_count(); int lammps_config_package_name(int index, char * buffer, int max_size);