diff --git a/examples/SPIN/README b/examples/SPIN/README index 5ad252e7f2..affb1237f8 100644 --- a/examples/SPIN/README +++ b/examples/SPIN/README @@ -1,20 +1,24 @@ This directory contains examples and applications of the SPIN package ===================================================================== +- the benchmark directory provides comparison between LAMMPS + results and a series of simple test problems (coded as python + scripts). + - the iron, cobalt_hcp, cobalt_fcc and nickel directories provide -examples of spin-lattice calculations. + examples of spin-lattice calculations. - the bfo repository provides an example of spin dynamics calculation -performed on a fixed lattice, and applied to the multiferroic -material bismuth-oxide. + performed on a fixed lattice, and applied to the multiferroic + material bismuth-oxide. - the read_restart directory provides examples allowing to write or -read data files, and restart magneto-mechanical simulations. + read data files, and restart magneto-mechanical simulations. - vizualization of the dump files can be achieved using Ovito or -VMD. See the vmd repository for help vizualizing results with VMD. + VMD. See the vmd repository for help vizualizing results with VMD. ** Note, the aim of this repository is mainly to provide users with examples. Better values and tuning of the magnetic and mechanical -interactions can be achieved for more accurate materials +interactions can (have to...) be achieved for more accurate materials simulations. ** diff --git a/examples/SPIN/benchmark/README b/examples/SPIN/benchmark/README new file mode 100644 index 0000000000..5557e3d42b --- /dev/null +++ b/examples/SPIN/benchmark/README @@ -0,0 +1,47 @@ +** The objective of the benchmark examples in this directory + is the following twofold: +- verify the implementation of the LAMMPS' SPIN package by + comparing its results to well-known analytic results, or + to simple test problems, +- provide users with simple comparisons, allowing them to + better understand what is implemented in the code. + +The LAMMPS input file (bench-*) can be modified, as well as the +associated python script, in order to try different comparisons. + +All scripts can be run by executing the shell script from its +directory. Example: +./run-bench-exchange.sh from the benchmarck_damped_exchange/ +directory. + +** Below a brief description of the different benchmark + problems: + +- benchmarck_damped_precession: + simulates the damped precession of a single spin in a magnetic + field. + Run as: ./run-bench-prec.sh + Output: x, y and z components of the magnetization, and + magnetic energy. + +- benchmarck_damped_exchange: + simulates two spins interacting through the exchange + interaction. The parameters in the LAMMPS input script + (bench-spin-precession.in) are calibrated to match the + exchange definition in the python script (llg_exchange.py). + Run as: ./run-bench-exchange.sh + Output: average magnetization resulting from the damped + precession of the two interacting spins. Also plots the + evolution of the magnetic energy. + +- benchmarck_langevin_precession: + simulates a single spin in a magnetic field and in contact + with a thermal bath, and compares the statistical averages of + the output to the analytical result of the Langevin function. + Run as: ./run-bench-prec.sh + Output: statistical average of the z-component of the + magnetization (along the applied field) and of the magnetic + energy versus temperature. Comparison to the Langevin function + results (computed by the python script). + Note: This example is a reworked version of a test problem + provided by Martin Kroger (ETHZ). diff --git a/examples/SPIN/benchmark/benchmarck_damped_exchange/res_lammps.dat b/examples/SPIN/benchmark/benchmarck_damped_exchange/res_lammps.dat deleted file mode 100644 index aa331f50ea..0000000000 --- a/examples/SPIN/benchmark/benchmarck_damped_exchange/res_lammps.dat +++ /dev/null @@ -1,3001 +0,0 @@ - 0 0 0.5 0.5 0 0 0 0 - 10 0.001 0.50037967 0.50037966 6.8386474e-08 -0.00015191886 -0.00015191886 -0.00015191886 - 20 0.002 0.50075905 0.50075902 1.3603286e-07 -0.00030383701 -0.00030383701 -0.00030383701 - 30 0.003 0.50113814 0.50113809 2.0215189e-07 -0.00045575377 -0.00045575377 -0.00045575377 - 40 0.004 0.50151695 0.50151686 2.6596985e-07 -0.00060766842 -0.00060766842 -0.00060766842 - 50 0.005 0.50189547 0.50189534 3.2673578e-07 -0.00075958028 -0.00075958028 -0.00075958028 - 60 0.006 0.5022737 0.50227351 3.8373034e-07 -0.00091148862 -0.00091148862 -0.00091148862 - 70 0.007 0.50265165 0.50265139 4.3627448e-07 -0.0010633928 -0.0010633928 -0.0010633928 - 80 0.008 0.50302929 0.50302897 4.8373764e-07 -0.001215292 -0.001215292 -0.001215292 - 90 0.009 0.50340665 0.50340624 5.2554551e-07 -0.0013671856 -0.0013671856 -0.0013671856 - 100 0.01 0.50378371 0.50378322 5.6118711e-07 -0.001519073 -0.001519073 -0.001519073 - 110 0.011 0.50416047 0.50415989 5.9022131e-07 -0.0016709533 -0.0016709533 -0.0016709533 - 120 0.012 0.50453694 0.50453626 6.1228239e-07 -0.0018228259 -0.0018228259 -0.0018228259 - 130 0.013 0.5049131 0.50491233 6.2708498e-07 -0.0019746901 -0.0019746901 -0.0019746901 - 140 0.014 0.50528896 0.50528809 6.3442788e-07 -0.0021265452 -0.0021265452 -0.0021265452 - 150 0.015 0.50566452 0.50566355 6.3419702e-07 -0.0022783904 -0.0022783904 -0.0022783904 - 160 0.016 0.50603978 0.50603871 6.2636743e-07 -0.0024302252 -0.0024302252 -0.0024302252 - 170 0.017 0.50641473 0.50641356 6.1100409e-07 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0.13 0.54657445 0.546573 5.8745262e-07 -0.019496645 -0.019496645 -0.019496645 - 1310 0.131 0.54690854 0.54690699 5.4453703e-07 -0.019642746 -0.019642746 -0.019642746 - 1320 0.132 0.54724221 0.54724057 4.9391474e-07 -0.019788759 -0.019788759 -0.019788759 - 1330 0.133 0.54757548 0.54757376 4.36267e-07 -0.019934685 -0.019934685 -0.019934685 - 1340 0.134 0.54790834 0.54790655 3.7237494e-07 -0.020080523 -0.020080523 -0.020080523 - 1350 0.135 0.54824079 0.54823894 3.0310917e-07 -0.020226271 -0.020226271 -0.020226271 - 1360 0.136 0.54857283 0.54857093 2.2941816e-07 -0.02037193 -0.02037193 -0.02037193 - 1370 0.137 0.54890445 0.54890252 1.5231537e-07 -0.020517499 -0.020517499 -0.020517499 - 1380 0.138 0.54923567 0.54923371 7.2865429e-08 -0.020662978 -0.020662978 -0.020662978 - 1390 0.139 0.54956646 0.5495645 -7.830451e-09 -0.020808364 -0.020808364 -0.020808364 - 1400 0.14 0.54989685 0.54989489 -8.8649727e-08 -0.020953659 -0.020953659 -0.020953659 - 1410 0.141 0.55022681 0.55022488 -1.6846411e-07 -0.021098862 -0.021098862 -0.021098862 - 1420 0.142 0.55055637 0.55055446 -2.4615537e-07 -0.021243971 -0.021243971 -0.021243971 - 1430 0.143 0.5508855 0.55088364 -3.2063102e-07 -0.021388987 -0.021388987 -0.021388987 - 1440 0.144 0.55121422 0.55121242 -3.9083985e-07 -0.021533909 -0.021533909 -0.021533909 - 1450 0.145 0.55154253 0.55154079 -4.5578686e-07 -0.021678736 -0.021678736 -0.021678736 - 1460 0.146 0.55187041 0.55186876 -5.1454752e-07 -0.021823467 -0.021823467 -0.021823467 - 1470 0.147 0.55219788 0.55219632 -5.6628117e-07 -0.021968102 -0.021968102 -0.021968102 - 1480 0.148 0.55252494 0.55252347 -6.1024325e-07 -0.022112641 -0.022112641 -0.022112641 - 1490 0.149 0.55285157 0.55285021 -6.4579628e-07 -0.022257083 -0.022257083 -0.022257083 - 1500 0.15 0.5531778 0.55317654 -6.7241935e-07 -0.022401428 -0.022401428 -0.022401428 - 1510 0.151 0.5535036 0.55350246 -6.8971607e-07 -0.022545674 -0.022545674 -0.022545674 - 1520 0.152 0.55382899 0.55382796 -6.9742076e-07 -0.022689821 -0.022689821 -0.022689821 - 1530 0.153 0.55415396 0.55415305 -6.9540277e-07 -0.022833869 -0.022833869 -0.022833869 - 1540 0.154 0.55447852 0.55447772 -6.8366905e-07 -0.022977817 -0.022977817 -0.022977817 - 1550 0.155 0.55480267 0.55480198 -6.623646e-07 -0.023121664 -0.023121664 -0.023121664 - 1560 0.156 0.5551264 0.55512581 -6.3177108e-07 -0.023265411 -0.023265411 -0.023265411 - 1570 0.157 0.55544971 0.55544923 -5.9230341e-07 -0.023409056 -0.023409056 -0.023409056 - 1580 0.158 0.55577261 0.55577222 -5.4450444e-07 -0.023552599 -0.023552599 -0.023552599 - 1590 0.159 0.5560951 0.55609479 -4.8903776e-07 -0.023696039 -0.023696039 -0.023696039 - 1600 0.16 0.55641717 0.55641694 -4.2667879e-07 -0.023839376 -0.023839376 -0.023839376 - 1610 0.161 0.55673883 0.55673866 -3.5830415e-07 -0.023982609 -0.023982609 -0.023982609 - 1620 0.162 0.55706007 0.55705996 -2.8487954e-07 -0.024125737 -0.024125737 -0.024125737 - 1630 0.163 0.5573809 0.55738083 -2.0744627e-07 -0.024268761 -0.024268761 -0.024268761 - 1640 0.164 0.55770132 0.55770127 -1.2710666e-07 -0.02441168 -0.02441168 -0.02441168 - 1650 0.165 0.55802132 0.55802129 -4.5008398e-08 -0.024554492 -0.024554492 -0.024554492 - 1660 0.166 0.55834091 0.55834087 3.7671735e-08 -0.024697198 -0.024697198 -0.024697198 - 1670 0.167 0.55866008 0.55866003 1.1974475e-07 -0.024839797 -0.024839797 -0.024839797 - 1680 0.168 0.55897883 0.55897876 2.0002656e-07 -0.024982288 -0.024982288 -0.024982288 - 1690 0.169 0.55929717 0.55929705 2.7735509e-07 -0.025124671 -0.025124671 -0.025124671 - 1700 0.17 0.55961509 0.55961492 3.5060722e-07 -0.025266946 -0.025266946 -0.025266946 - 1710 0.171 0.5599326 0.55993235 4.187152e-07 -0.025409111 -0.025409111 -0.025409111 - 1720 0.172 0.56024968 0.56024936 4.8068242e-07 -0.025551167 -0.025551167 -0.025551167 - 1730 0.173 0.56056635 0.56056593 5.3559812e-07 -0.025693112 -0.025693112 -0.025693112 - 1740 0.174 0.56088259 0.56088208 5.8265107e-07 -0.025834947 -0.025834947 -0.025834947 - 1750 0.175 0.56119841 0.5611978 6.2114175e-07 -0.02597667 -0.02597667 -0.02597667 - 1760 0.176 0.56151381 0.56151308 6.5049306e-07 -0.026118282 -0.026118282 -0.026118282 - 1770 0.177 0.56182878 0.56182794 6.7025922e-07 -0.026259781 -0.026259781 -0.026259781 - 1780 0.178 0.56214333 0.56214237 6.8013288e-07 -0.026401167 -0.026401167 -0.026401167 - 1790 0.179 0.56245744 0.56245637 6.7995015e-07 -0.02654244 -0.02654244 -0.02654244 - 1800 0.18 0.56277113 0.56276994 6.6969368e-07 -0.026683599 -0.026683599 -0.026683599 - 1810 0.181 0.56308439 0.56308308 6.4949344e-07 -0.026824644 -0.026824644 -0.026824644 - 1820 0.182 0.56339722 0.5633958 6.1962549e-07 -0.026965574 -0.026965574 -0.026965574 - 1830 0.183 0.56370962 0.56370809 5.8050855e-07 -0.027106388 -0.027106388 -0.027106388 - 1840 0.184 0.56402158 0.56401996 5.326984e-07 -0.027247086 -0.027247086 -0.027247086 - 1850 0.185 0.56433311 0.5643314 4.7688029e-07 -0.027387668 -0.027387668 -0.027387668 - 1860 0.186 0.5646442 0.56464241 4.1385938e-07 -0.027528133 -0.027528133 -0.027528133 - 1870 0.187 0.56495486 0.564953 3.445494e-07 -0.027668481 -0.027668481 -0.027668481 - 1880 0.188 0.56526508 0.56526316 2.6995953e-07 -0.027808711 -0.027808711 -0.027808711 - 1890 0.189 0.56557486 0.5655729 1.9117995e-07 -0.027948822 -0.027948822 -0.027948822 - 1900 0.19 0.5658842 0.56588221 1.0936603e-07 -0.028088814 -0.028088814 -0.028088814 - 1910 0.191 0.5661931 0.5661911 2.5721446e-08 -0.028228687 -0.028228687 -0.028228687 - 1920 0.192 0.56650156 0.56649956 -5.8519431e-08 -0.02836844 -0.02836844 -0.02836844 - 1930 0.193 0.56680958 0.56680759 -1.4210974e-07 -0.028508072 -0.028508072 -0.028508072 - 1940 0.194 0.56711716 0.5671152 -2.2380861e-07 -0.028647584 -0.028647584 -0.028647584 - 1950 0.195 0.5674243 0.56742238 -3.0239963e-07 -0.028786974 -0.028786974 -0.028786974 - 1960 0.196 0.56773099 0.56772914 -3.7670909e-07 -0.028926242 -0.028926242 -0.028926242 - 1970 0.197 0.56803725 0.56803546 -4.456236e-07 -0.029065388 -0.029065388 -0.029065388 - 1980 0.198 0.56834306 0.56834136 -5.0810696e-07 -0.029204411 -0.029204411 -0.029204411 - 1990 0.199 0.56864844 0.56864682 -5.6321599e-07 -0.029343311 -0.029343311 -0.029343311 - 2000 0.2 0.56895337 0.56895185 -6.1011491e-07 -0.029482087 -0.029482087 -0.029482087 - 2010 0.201 0.56925786 0.56925645 -6.4808837e-07 -0.029620739 -0.029620739 -0.029620739 - 2020 0.202 0.56956192 0.56956062 -6.7655256e-07 -0.029759266 -0.029759266 -0.029759266 - 2030 0.203 0.56986553 0.56986435 -6.9506456e-07 -0.029897668 -0.029897668 -0.029897668 - 2040 0.204 0.57016871 0.57016765 -7.0332945e-07 -0.030035944 -0.030035944 -0.030035944 - 2050 0.205 0.57047145 0.5704705 -7.0120542e-07 -0.030174094 -0.030174094 -0.030174094 - 2060 0.206 0.57077375 0.57077292 -6.8870641e-07 -0.030312118 -0.030312118 -0.030312118 - 2070 0.207 0.57107561 0.5710749 -6.6600254e-07 -0.030450014 -0.030450014 -0.030450014 - 2080 0.208 0.57137704 0.57137644 -6.3341814e-07 -0.030587783 -0.030587783 -0.030587783 - 2090 0.209 0.57167803 0.57167754 -5.9142746e-07 -0.030725424 -0.030725424 -0.030725424 - 2100 0.21 0.57197859 0.57197819 -5.4064804e-07 -0.030862936 -0.030862936 -0.030862936 - 2110 0.211 0.57227872 0.5722784 -4.8183194e-07 -0.03100032 -0.03100032 -0.03100032 - 2120 0.212 0.5725784 0.57257817 -4.1585486e-07 -0.031137574 -0.031137574 -0.031137574 - 2130 0.213 0.57287766 0.57287749 -3.4370333e-07 -0.031274698 -0.031274698 -0.031274698 - 2140 0.214 0.57317648 0.57317636 -2.6646013e-07 -0.031411692 -0.031411692 -0.031411692 - 2150 0.215 0.57347487 0.57347478 -1.8528826e-07 -0.031548556 -0.031548556 -0.031548556 - 2160 0.216 0.57377282 0.57377276 -1.0141351e-07 -0.031685288 -0.031685288 -0.031685288 - 2170 0.217 0.57407034 0.57407029 -1.6106051e-08 -0.031821889 -0.031821889 -0.031821889 - 2180 0.218 0.57436743 0.57436736 6.9338743e-08 -0.031958358 -0.031958358 -0.031958358 - 2190 0.219 0.57466408 0.57466399 1.5361998e-07 -0.032094694 -0.032094694 -0.032094694 - 2200 0.22 0.57496029 0.57496017 2.3545107e-07 -0.032230897 -0.032230897 -0.032230897 - 2210 0.221 0.57525608 0.57525591 3.1357945e-07 -0.032366967 -0.032366967 -0.032366967 - 2220 0.222 0.57555142 0.57555119 3.8680589e-07 -0.032502904 -0.032502904 -0.032502904 - 2230 0.223 0.57584633 0.57584602 4.54003e-07 -0.032638706 -0.032638706 -0.032638706 - 2240 0.224 0.5761408 0.57614041 5.1413283e-07 -0.032774373 -0.032774373 -0.032774373 - 2250 0.225 0.57643483 0.57643434 5.6626308e-07 -0.032909906 -0.032909906 -0.032909906 - 2260 0.226 0.57672843 0.57672783 6.0958183e-07 -0.033045303 -0.033045303 -0.033045303 - 2270 0.227 0.57702158 0.57702087 6.4341044e-07 -0.033180564 -0.033180564 -0.033180564 - 2280 0.228 0.5773143 0.57731347 6.6721445e-07 -0.033315689 -0.033315689 -0.033315689 - 2290 0.229 0.57760657 0.57760562 6.8061239e-07 -0.033450677 -0.033450677 -0.033450677 - 2300 0.23 0.57789839 0.57789732 6.8338214e-07 -0.033585528 -0.033585528 -0.033585528 - 2310 0.231 0.57818977 0.57818858 6.7546495e-07 -0.033720241 -0.033720241 -0.033720241 - 2320 0.232 0.57848071 0.5784794 6.5696693e-07 -0.033854817 -0.033854817 -0.033854817 - 2330 0.233 0.5787712 0.57876977 6.2815797e-07 -0.033989254 -0.033989254 -0.033989254 - 2340 0.234 0.57906124 0.5790597 5.8946815e-07 -0.034123552 -0.034123552 -0.034123552 - 2350 0.235 0.57935083 0.57934919 5.4148162e-07 -0.034257711 -0.034257711 -0.034257711 - 2360 0.236 0.57963997 0.57963824 4.8492805e-07 -0.034391731 -0.034391731 -0.034391731 - 2370 0.237 0.57992866 0.57992685 4.2067186e-07 -0.03452561 -0.03452561 -0.03452561 - 2380 0.238 0.5802169 0.58021501 3.496992e-07 -0.03465935 -0.03465935 -0.03465935 - 2390 0.239 0.58050468 0.58050274 2.73103e-07 -0.034792948 -0.034792948 -0.034792948 - 2400 0.24 0.58079201 0.58079003 1.9206639e-07 -0.034926405 -0.034926405 -0.034926405 - 2410 0.241 0.58107889 0.58107688 1.078445e-07 -0.035059721 -0.035059721 -0.035059721 - 2420 0.242 0.58136532 0.58136329 2.1745102e-08 -0.035192895 -0.035192895 -0.035192895 - 2430 0.243 0.58165129 0.58164926 -6.4891571e-08 -0.035325926 -0.035325926 -0.035325926 - 2440 0.244 0.5819368 0.58193479 -1.5071374e-07 -0.035458815 -0.035458815 -0.035458815 - 2450 0.245 0.58222186 0.58221988 -2.3437916e-07 -0.035591561 -0.035591561 -0.035591561 - 2460 0.246 0.58250646 0.58250453 -3.145762e-07 -0.035724163 -0.035724163 -0.035724163 - 2470 0.247 0.58279061 0.58278874 -3.900445e-07 -0.035856621 -0.035856621 -0.035856621 - 2480 0.248 0.58307431 0.58307251 -4.5959495e-07 -0.035988935 -0.035988935 -0.035988935 - 2490 0.249 0.58335755 0.58335584 -5.2212856e-07 -0.036121105 -0.036121105 -0.036121105 - 2500 0.25 0.58364034 0.58363872 -5.7665408e-07 -0.036253129 -0.036253129 -0.036253129 - 2510 0.251 0.58392268 0.58392116 -6.2230397e-07 -0.036385008 -0.036385008 -0.036385008 - 2520 0.252 0.58420456 0.58420316 -6.583484e-07 -0.036516742 -0.036516742 -0.036516742 - 2530 0.253 0.584486 0.58448471 -6.842073e-07 -0.036648329 -0.036648329 -0.036648329 - 2540 0.254 0.58476698 0.58476581 -6.9945994e-07 -0.03677977 -0.03677977 -0.03677977 - 2550 0.255 0.58504751 0.58504647 -7.0385209e-07 -0.036911064 -0.036911064 -0.036911064 - 2560 0.256 0.5853276 0.58532668 -6.9730063e-07 -0.037042211 -0.037042211 -0.037042211 - 2570 0.257 0.58560724 0.58560643 -6.7989533e-07 -0.03717321 -0.03717321 -0.03717321 - 2580 0.258 0.58588642 0.58588574 -6.5189807e-07 -0.037304062 -0.037304062 -0.037304062 - 2590 0.259 0.58616517 0.58616459 -6.1373914e-07 -0.037434765 -0.037434765 -0.037434765 - 2600 0.26 0.58644347 0.586443 -5.66011e-07 -0.03756532 -0.03756532 -0.03756532 - 2610 0.261 0.58672132 0.58672094 -5.0945935e-07 -0.037695726 -0.037695726 -0.037695726 - 2620 0.262 0.58699873 0.58699843 -4.4497175e-07 -0.037825982 -0.037825982 -0.037825982 - 2630 0.263 0.5872757 0.58727547 -3.7356393e-07 -0.037956089 -0.037956089 -0.037956089 - 2640 0.264 0.58755222 0.58755205 -2.9636401e-07 -0.038086046 -0.038086046 -0.038086046 - 2650 0.265 0.5878283 0.58782817 -2.1459483e-07 -0.038215852 -0.038215852 -0.038215852 - 2660 0.266 0.58810394 0.58810384 -1.2955473e-07 -0.038345508 -0.038345508 -0.038345508 - 2670 0.267 0.58837913 0.58837905 -4.2597042e-08 -0.038475013 -0.038475013 -0.038475013 - 2680 0.268 0.58865388 0.5886538 4.489141e-08 -0.038604367 -0.038604367 -0.038604367 - 2690 0.269 0.5889282 0.58892809 1.315124e-07 -0.038733569 -0.038733569 -0.038733569 - 2700 0.27 0.58920206 0.58920193 2.1587867e-07 -0.038862619 -0.038862619 -0.038862619 - 2710 0.271 0.58947549 0.5894753 2.9663624e-07 -0.038991516 -0.038991516 -0.038991516 - 2720 0.272 0.58974847 0.58974823 3.724862e-07 -0.039120262 -0.039120262 -0.039120262 - 2730 0.273 0.59002101 0.59002069 4.422058e-07 -0.039248854 -0.039248854 -0.039248854 - 2740 0.274 0.59029311 0.5902927 5.0466829e-07 -0.039377293 -0.039377293 -0.039377293 - 2750 0.275 0.59056476 0.59056425 5.5886139e-07 -0.039505578 -0.039505578 -0.039505578 - 2760 0.276 0.59083596 0.59083534 6.0390391e-07 -0.039633709 -0.039633709 -0.039633709 - 2770 0.277 0.59110672 0.59110599 6.3906037e-07 -0.039761687 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b/examples/SPIN/benchmark/benchmarck_damped_precession/bench-spin-precession.in index 37d1e3765a..ed8a5caeaf 100644 --- a/examples/SPIN/benchmark/benchmarck_damped_precession/bench-spin-precession.in +++ b/examples/SPIN/benchmark/benchmarck_damped_precession/bench-spin-precession.in @@ -15,7 +15,6 @@ create_atoms 1 box mass 1 1.0 set type 1 spin 2.0 1.0 0.0 0.0 -# defines a pair/style for neighbor list, but do not use it pair_style spin/exchange 4.0 pair_coeff * * exchange 1.0 0.0 0.0 1.0 @@ -24,7 +23,7 @@ group bead type 1 variable H equal 10.0 variable Kan equal 0.0 variable Temperature equal 0.0 -variable RUN equal 100000 +variable Nsteps equal 500000 fix 1 all nve/spin lattice no fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0 @@ -45,4 +44,4 @@ thermo 100 timestep 0.0001 -run ${RUN} +run ${Nsteps} diff --git a/examples/SPIN/benchmark/benchmarck_damped_precession/llg_precession.py b/examples/SPIN/benchmark/benchmarck_damped_precession/llg_precession.py index edaa4f22cc..e8a46f389a 100755 --- a/examples/SPIN/benchmark/benchmarck_damped_precession/llg_precession.py +++ b/examples/SPIN/benchmark/benchmarck_damped_precession/llg_precession.py @@ -17,7 +17,7 @@ Bext = np.array([0.0, 0.0, 1.0]) Sn = 2.0 # spin norm (in # of muB) S = np.array([1.0, 0.0, 0.0]) -N=100000 # number of timesteps +N=500000 # number of timesteps dt=0.1 # timestep (fs) # Rodrigues rotation formula @@ -46,6 +46,7 @@ for t in range (0,N): theta=dt*np.linalg.norm(wf) axis=wf/np.linalg.norm(wf) S = np.dot(rotation_matrix(axis, theta), S) + en = -hbar*gyro*Sn*Bnrm*np.dot(S,Bext) # print res. in ps for comparison with LAMMPS - print(t*dt/1000.0,S[0],S[1],S[2]) + print(t*dt/1000.0,S[0],S[1],S[2],en) diff --git a/examples/SPIN/benchmark/benchmarck_damped_precession/plot_precession.py b/examples/SPIN/benchmark/benchmarck_damped_precession/plot_precession.py index c15d6c0ff5..9c07f1cefa 100755 --- a/examples/SPIN/benchmark/benchmarck_damped_precession/plot_precession.py +++ b/examples/SPIN/benchmark/benchmarck_damped_precession/plot_precession.py @@ -15,25 +15,31 @@ if len(argv) != 3: lammps_file = sys.argv[1] llg_file = sys.argv[2] -t_lmp,Sx_lmp,Sy_lmp,Sz_lmp = np.loadtxt(lammps_file, skiprows=0, usecols=(1,2,3,4),unpack=True) -t_llg,Sx_llg,Sy_llg,Sz_llg = np.loadtxt(llg_file, skiprows=0, usecols=(0,1,2,3),unpack=True) +t_lmp,Sx_lmp,Sy_lmp,Sz_lmp,en_lmp = np.loadtxt(lammps_file, + skiprows=0, usecols=(1,2,3,4,5),unpack=True) +t_llg,Sx_llg,Sy_llg,Sz_llg,en_llg = np.loadtxt(llg_file, skiprows=0, usecols=(0,1,2,3,4),unpack=True) plt.figure() -plt.subplot(311) +plt.subplot(411) plt.ylabel('Sx') plt.plot(t_lmp, Sx_lmp, 'b-', label='LAMMPS') plt.plot(t_llg, Sx_llg, 'r--', label='LLG') -plt.subplot(312) +plt.subplot(412) plt.ylabel('Sy') plt.plot(t_lmp, Sy_lmp, 'b-', label='LAMMPS') plt.plot(t_llg, Sy_llg, 'r--', label='LLG') -plt.subplot(313) +plt.subplot(413) plt.ylabel('Sz') plt.plot(t_lmp, Sz_lmp, 'b-', label='LAMMPS') plt.plot(t_llg, Sz_llg, 'r--', label='LLG') +plt.subplot(414) +plt.ylabel('En (eV)') +plt.plot(t_lmp, en_lmp, 'b-', label='LAMMPS') +plt.plot(t_llg, en_llg, 'r--', label='LLG') + plt.xlabel('time (in ps)') plt.legend() plt.show() diff --git a/examples/SPIN/benchmark/benchmarck_langevin_exchange/bench-exchange-spin.template b/examples/SPIN/benchmark/benchmarck_langevin_exchange/bench-exchange-spin.template deleted file mode 100644 index c4286e3597..0000000000 --- a/examples/SPIN/benchmark/benchmarck_langevin_exchange/bench-exchange-spin.template +++ /dev/null @@ -1,41 +0,0 @@ -#LAMMPS in.run - -units metal -atom_style spin -atom_modify map array -boundary p p p - -lattice sc 3.0 -region box block 0.0 2.0 0.0 2.0 0.0 2.0 -create_box 1 box -create_atoms 1 box - -mass 1 1.0 -set type 1 spin 1.0 0.0 0.0 1.0 - -# defines a pair/style for neighbor list, but do not use it -pair_style spin/exchange 3.1 -pair_coeff * * exchange 3.1 11.254 0.0 1.0 - -variable H equal 0.0 -variable Kan equal 0.0 -variable Temperature equal temperature -variable RUN equal 100000 - -fix 1 all nve/spin lattice no -fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0 -fix 3 all langevin/spin ${Temperature} 0.01 12345 - -thermo 500000 -thermo_style custom step time temp vol -timestep 0.1 - -compute compute_spin all spin -variable mag_energy equal c_compute_spin[5] -variable AVEs equal c_compute_spin[4] - -fix avespin all ave/time 1 ${RUN} ${RUN} v_Temperature v_H v_Kan v_AVEs v_mag_energy file _av_spin - -run ${RUN} - -shell cat _av_spin diff --git a/examples/SPIN/benchmark/benchmarck_langevin_exchange/langevin-exchange.py b/examples/SPIN/benchmark/benchmarck_langevin_exchange/langevin-exchange.py deleted file mode 100755 index d543f86cba..0000000000 --- a/examples/SPIN/benchmark/benchmarck_langevin_exchange/langevin-exchange.py +++ /dev/null @@ -1,34 +0,0 @@ -#!/usr/bin/env python3 - -import numpy as np, pylab, tkinter -import matplotlib.pyplot as plt -import mpmath as mp - -mub=5.78901e-5 # Bohr magneton (eV/T) -kb=8.617333262145e-5 # Boltzman constant (eV/K) -J0=0.05 # per-neighbor exchange interaction (eV) -z=6 # number of NN (bcc) -g=2.0 # Lande factor (adim) -Hz=10.0 # mag. field (T) - -#Definition of the Langevin function -def func(sm,t): - return mp.coth(z*J0*sm/(kb*t))-1.0/(z*J0*sm/(kb*t)) - -npoints=200 -tolerance=1e-5 -ti=0.01 -tf=2000.0 -sz=1.0 -szg=0.5 -for i in range (0,npoints): - temp=ti+i*(tf-ti)/npoints - count=0 - sz=1.0 - szg=0.5 - while (abs(sz-szg)) >= tolerance: - sz=szg - szg=func(sz,temp) - count+=1 - emag=-z*J0*sz*sz - print('%d %lf %lf %lf %lf' % (temp,szg,sz,emag,count)) diff --git a/examples/SPIN/benchmark/benchmarck_langevin_exchange/plot_exchange.py b/examples/SPIN/benchmark/benchmarck_langevin_exchange/plot_exchange.py deleted file mode 100755 index 8fa6f55589..0000000000 --- a/examples/SPIN/benchmark/benchmarck_langevin_exchange/plot_exchange.py +++ /dev/null @@ -1,34 +0,0 @@ -#!/usr/bin/env python3 - -import numpy as np, pylab, tkinter -import matplotlib.pyplot as plt -from scipy.optimize import curve_fit -from decimal import * -import sys, string, os - - -argv = sys.argv -if len(argv) != 3: - print("Syntax: ./plot_precession.py res_lammps.dat res_langevin.dat") - sys.exit() - -lammps_file = sys.argv[1] -langevin_file = sys.argv[2] - -T_lmp,S_lmp,E_lmp = np.loadtxt(lammps_file, skiprows=0, usecols=(0,2,3),unpack=True) -T_lan,S_lan,E_lan = np.loadtxt(langevin_file, skiprows=0, usecols=(0,2,3),unpack=True) - -plt.figure() -plt.subplot(211) -plt.ylabel('') -plt.plot(T_lmp, S_lmp, 'b-', label='LAMMPS') -plt.plot(T_lan, S_lan, 'r--', label='Langevin') - -plt.subplot(212) -plt.ylabel('E (in eV)') -plt.plot(T_lmp, E_lmp, 'b-', label='LAMMPS') -plt.plot(T_lan, E_lan, 'r--', label='Langevin') - -plt.xlabel('T (in K)') -plt.legend() -plt.show() diff --git a/examples/SPIN/benchmark/benchmarck_langevin_exchange/run-bench-exchange.sh b/examples/SPIN/benchmark/benchmarck_langevin_exchange/run-bench-exchange.sh deleted file mode 100755 index d631fdbc79..0000000000 --- a/examples/SPIN/benchmark/benchmarck_langevin_exchange/run-bench-exchange.sh +++ /dev/null @@ -1,28 +0,0 @@ -#!/bin/bash - -# set initial and final temperature (K) -tempi=0.0 -tempf=2000.0 - -rm res_*.dat - -# run Lammps calculation -N=20 -for (( i=0; i<$N; i++ )) -do - temp="$(echo "$tempi+$i*($tempf-$tempi)/$N" | bc -l)" - sed s/temperature/${temp}/g bench-exchange-spin.template > \ - bench-exchange-spin.in - ../../../../src/lmp_serial \ - -in bench-exchange-spin.in - Hz="$(tail -n 1 _av_spin | awk -F " " '{print $3}')" - sm="$(tail -n 1 _av_spin | awk -F " " '{print $5}')" - en="$(tail -n 1 _av_spin | awk -F " " '{print $6}')" - echo $temp $Hz $sm $en >> res_lammps.dat -done - -# run Langevin function calculation -python3 -m langevin-exchange.py > res_langevin.dat - -# plot comparison -python3 -m plot_exchange.py res_lammps.dat res_langevin.dat diff --git a/examples/SPIN/benchmark/benchmarck_langevin_precession/bench-prec-spin.template b/examples/SPIN/benchmark/benchmarck_langevin_precession/bench-prec-spin.template index 6e79fe9d25..52f6a105ea 100644 --- a/examples/SPIN/benchmark/benchmarck_langevin_precession/bench-prec-spin.template +++ b/examples/SPIN/benchmark/benchmarck_langevin_precession/bench-prec-spin.template @@ -33,14 +33,14 @@ fix 3 all langevin/spin ${Temperature} 0.01 12345 compute compute_spin all spin compute outsp all property/atom spx spy spz sp -compute AVEsz all reduce ave c_outsp[3] +compute magsz all reduce ave c_outsp[3] thermo 50000 thermo_style custom step time temp vol pe c_compute_spin[5] etotal variable magnetic_energy equal c_compute_spin[5] -fix avespin all ave/time 1 ${RUN} ${RUN} v_Temperature v_H v_Kan c_AVEsz v_magnetic_energy file _av_spin +fix avespin all ave/time 1 ${RUN} ${RUN} v_Temperature v_H v_Kan c_magsz v_magnetic_energy file average_spin timestep 0.1 run ${RUN} diff --git a/examples/SPIN/benchmark/benchmarck_langevin_precession/run-bench-prec.sh b/examples/SPIN/benchmark/benchmarck_langevin_precession/run-bench-prec.sh index ecbe7d2eff..98fceeca95 100755 --- a/examples/SPIN/benchmark/benchmarck_langevin_precession/run-bench-prec.sh +++ b/examples/SPIN/benchmark/benchmarck_langevin_precession/run-bench-prec.sh @@ -14,9 +14,9 @@ do bench-prec-spin.in ./../../../../src/lmp_serial \ -in bench-prec-spin.in - Hz="$(tail -n 1 _av_spin | awk -F " " '{print $3}')" - sz="$(tail -n 1 _av_spin | awk -F " " '{print $5}')" - en="$(tail -n 1 _av_spin | awk -F " " '{print $6}')" + Hz="$(tail -n 1 average_spin | awk -F " " '{print $3}')" + sz="$(tail -n 1 average_spin | awk -F " " '{print $5}')" + en="$(tail -n 1 average_spin | awk -F " " '{print $6}')" echo $temp $Hz $sz $en >> res_lammps.dat done diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 7d7fb56e1c..7ee2b5bcfc 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -104,7 +104,6 @@ void ComputeSpin::compute_vector() mag[0] += sp[i][0]; mag[1] += sp[i][1]; mag[2] += sp[i][2]; - // magenergy -= 2.0*(sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); magenergy -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); tx = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1]; ty = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2]; @@ -129,7 +128,6 @@ void ComputeSpin::compute_vector() magtot[2] *= scale; magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2])); spintemperature = hbar*tempnumtot; - // spintemperature /= (kb*tempdenomtot); spintemperature /= (2.0*kb*tempdenomtot); vector[0] = magtot[0]; diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 263118f5fb..93f8ef9d32 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -257,7 +257,6 @@ void FixPrecessionSpin::post_force(int /* vflag */) if (zeeman_flag) { // compute Zeeman interaction compute_zeeman(i,fmi); - // epreci -= 2.0*hbar*(spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); epreci -= hbar*(spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); } @@ -296,9 +295,6 @@ void FixPrecessionSpin::compute_single_precession(int i, double spi[3], double f void FixPrecessionSpin::compute_zeeman(int i, double fmi[3]) { double **sp = atom->sp; - // fmi[0] += 0.5*sp[i][3]*hx; - // fmi[1] += 0.5*sp[i][3]*hy; - // fmi[2] += 0.5*sp[i][3]*hz; fmi[0] += sp[i][3]*hx; fmi[1] += sp[i][3]*hy; fmi[2] += sp[i][3]*hz; @@ -309,9 +305,9 @@ void FixPrecessionSpin::compute_zeeman(int i, double fmi[3]) void FixPrecessionSpin::compute_anisotropy(double spi[3], double fmi[3]) { double scalar = nax*spi[0] + nay*spi[1] + naz*spi[2]; - fmi[0] += 0.5*scalar*Kax; - fmi[1] += 0.5*scalar*Kay; - fmi[2] += 0.5*scalar*Kaz; + fmi[0] += scalar*Kax; + fmi[1] += scalar*Kay; + fmi[2] += scalar*Kaz; } /* ---------------------------------------------------------------------- */ @@ -320,7 +316,7 @@ double FixPrecessionSpin::compute_anisotropy_energy(double spi[3]) { double energy = 0.0; double scalar = nax*spi[0] + nay*spi[1] + naz*spi[2]; - energy = 2.0*Ka*scalar*scalar; + energy = Ka*scalar*scalar; return energy; } @@ -358,9 +354,9 @@ void FixPrecessionSpin::compute_cubic(double spi[3], double fmi[3]) sixy = k2ch*(nc1y*six1 + nc2y*six2 + nc3y*six3); sixz = k2ch*(nc1z*six1 + nc2z*six2 + nc3z*six3); - fmi[0] += 0.5*(fourx + sixx); - fmi[1] += 0.5*(foury + sixy); - fmi[2] += 0.5*(fourz + sixz); + fmi[0] += (fourx + sixx); + fmi[1] += (foury + sixy); + fmi[2] += (fourz + sixz); } /* ---------------------------------------------------------------------- @@ -379,7 +375,7 @@ double FixPrecessionSpin::compute_cubic_energy(double spi[3]) energy = k1c*(skx*skx*sky*sky + sky*sky*skz*skz + skx*skx*skz*skz); energy += k2c*skx*skx*sky*sky*skz*skz; - return 2.0*energy; + return energy; } /* ---------------------------------------------------------------------- */ diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index d547de6995..2aa8b99f32 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -242,7 +242,6 @@ void PairSpinExchange::compute(int eflag, int vflag) if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - // evdwl *= 0.5*hbar; evdwl *= hbar; } else evdwl = 0.0; @@ -352,11 +351,6 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], Jex *= (1.0-J2[itype][jtype]*ra); Jex *= exp(-ra); - // printf("Exchange : %g %g \n",Jex,Jex*hbar); - - // fmi[0] += 2.0*Jex*spj[0]; - // fmi[1] += 2.0*Jex*spj[1]; - // fmi[2] += 2.0*Jex*spj[2]; fmi[0] += Jex*spj[0]; fmi[1] += Jex*spj[1]; fmi[2] += Jex*spj[2];