From 6490ee46b775bfe1d5ea9e26887ce7c820248d30 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 6 Feb 2018 10:42:22 -0700 Subject: [PATCH] Commit JT 020618 - Documentation - Memory leaks solved --- doc/src/Eqs/force_spin_aniso.pdf | Bin 0 -> 54854 bytes doc/src/Eqs/force_spin_aniso.tex | 11 ++++++ doc/src/Eqs/force_spin_zeeman.pdf | Bin 0 -> 55223 bytes doc/src/Eqs/force_spin_zeeman.tex | 11 ++++++ doc/src/fix_force_spin.txt | 51 +++++++++++-------------- doc/src/pair_spin_exchange.txt | 30 +++++---------- examples/SPIN/in.spin.cobalt | 7 ++-- src/SPIN/compute_spin.cpp | 1 + src/SPIN/fix_integration_spin.cpp | 60 +++++++++++------------------- src/SPIN/fix_integration_spin.h | 3 +- src/atom.cpp | 4 ++ 11 files changed, 84 insertions(+), 94 deletions(-) create mode 100644 doc/src/Eqs/force_spin_aniso.pdf create mode 100644 doc/src/Eqs/force_spin_aniso.tex create mode 100644 doc/src/Eqs/force_spin_zeeman.pdf create mode 100644 doc/src/Eqs/force_spin_zeeman.tex diff --git a/doc/src/Eqs/force_spin_aniso.pdf b/doc/src/Eqs/force_spin_aniso.pdf new file mode 100644 index 0000000000000000000000000000000000000000..29a2b49ca6441946964429c0c7ab4970b9cec648 GIT binary patch literal 54854 zcma&tLy#s+v@qzmY@2V{w(aWbvhD7&ZQEV8ZQHhO+s1qmGk0Pl<}UuTI=RTrIhhd| z`DBtSh)K{hGqA&w&n^zF!m<)E5!o795b^QBGX65PF?aey#KO%+^nV8|qr_h;CsPL^ zMhPoJCsQ#~V_OqbSOEc8M<)kULu**K^{fOr*+C}ckee?I?&i?xX-O98xGrdh{M|CB zz9*uv*$LR|tsNVqhEyBJ`$dtQ$%pBT?cZD1y%r>5a6Kp;KWw7*lJgLgKoUH9Tn?Ep&e;@`;tz)bARLV)fGK zKQ+U1rCUL?p~2y6Az_HexI*vC=hf3&kJ!2p5Esx~VZ(%w<_ z0isRWoeFDeWAgtL?7!^4V#Bg9{r{@YOvKE_#Qi@#U?F1X=4Ah$(SJSqpOlD$o0a4L zv^mkvP%4QR^&DL=Qj9V%MDxUXFM35U)j`NaN#G)-c`t}0;zgXoJW5Fv^B52yAZOyx z^AHf|e>vN?PBOi}eXBgxmu0$LkJHj#($Y@gI78#h;v&%cQOd*p3W9|Cg*5%ryF)Ob zp#h*nLHfl1X2B^s6RlFNa5I)2$UL50qUbK6Y$>e#|zE17#gLGu!j*A)Yh6`>-_Blek<|{Ai}|+ z?%UY|V8~OULV^r{yc;CZE~06pfIb6KNr;%JXl{YjZb!O`RE(M^D89bFhP5TJOrU4^ zqmuR=1SZGex6dOcajt^TJ}D}I<*lD^t{u=S zjByht0^Fbi?3eQ+AVg2$Ro|ei2N2*VI0fPtB>W@uLiw&vg8k{rgbga}=Hb8R&(sRn zi*pPDfo*XPQvj+E0ASiY!$Q8?3+x>Z{OV;wswKs|{Wv%9D~@0WM47&Z<{*K?JcztO zfAsSC*rUJwgWNDfXidcJUqFMEe2e>P&*6cG2{!m3q`Eh6y|xPy#Q%C3!+~^l_!b`+ zTag{aM|^k=J}>?0Gmta+X>Joz1i<7*l_nLE0nQQpAcb_qeK45d9s|Bz0({cy@I_|z zpc(yGlOfr_kKu>Dr3I%dRNeg2vnyqU4M{hmVr z?&e^?Bd-RBfV%y3{kRCh5P^R{ybD(Bx{m(XzWJKI>A(E+*cP5$?A>k5d|>VV+y(L* z68ii8H|1H}a40XfR|fohM?v;fKVmtQr_YQ3XQLtz)L1+p)b;LFozzeuy%tcKhyo8` z|798boejp(1qF}DF7n#z)8z;dAtJi%@zPim-mJU90A4owbmVHNel-+A;s@BhlM5=s zNCU9L!J!fiLu2`+0kcGvzq4{ddRFj=NZ=)NYl#7LUC4f{pwiEl#q;w36rjHR%uWqI zWom2+6xS_Qz$H+Xs9TCmEvSbR#51^OrUwHl7*dGXq+tO%Os8?9;dB~^K*RYJ%v1mi zY-LVHdJCFu7-iVWNgCAjdUB7S7)AS6$=Rg>XNlW6GVXYZb(+;|w%_^;HB4aMck*(b z5oOFXYBr1wxs!5L%7##zP!F9(Z40jN2Bj_5deE}xva`o<|NO6*jVAAFZ>I)hmQ8{E zhrtEcxKoj_%=4<#LWF9FZ;c_}D4}DO**79Q5t@8ZreEF>+0Og^^$<*M?}PT4_XT29 z#6@{x=EOHn$ErzOTr;^#VI3n~#gLSb^1Lpuh@4Zy=zGb*KAB#}PL}v(k zq!j)3CXnUlQB@@K);oT0g0?|;@jjcR=;NnD-NMh3qt#{wk@8B@6xXg1$yH%P?uCSQ z{`nB&_89XxNxjafto&1YD7hLdKf~=PYAJwbX7wTXT=B-nhT|%YWUfTYEON#4FB>q>B?_qi8QE=W8D8^s%K=sxq zVvejuUIh{FD_}9j=PuviGn=~^eO+JqxXP7!NB1np|DCQpL zw6k(=)|ut;Ky8nbHbqbqICnBJF#p2a;l*Q46p;vI@93*W!76pu%{l8Hcl5bs=ge-Z z_snB-JF+$?Ir}Ul5_HA&tJx-p$p3qY0Rdw4<``{wv&F=D ze|K`*bo@FHR-(7+Hk#p(JF8!NK48LOy~rY&v3G( zDYK8F8gFa8@5&@u0d4Un{^yS;XsYi;4lJ8&wMWjFk)2==48_Yy@MP5>N@g?}|8r}N zpLKdw68+n1Z96;e!L*v4KxW0fD#IIl3axZHO`-EI8i-{dojV(^*VjXbffIKS|2Fq5 zqd2~X>vD(jjX8FSQ){Y;=!1aas-LWRPYl$`Z?nFiDNX$-MS^bi^%mKFm(VK)jVlI_ zoAy&}FcGs&qLcfCnx`?EtbrHnf7hW|i2A{YLEdpJsV8{IA_NcrwyKtA_qsab@@zf5 zahT?wj7BEg=AVy#zf83VM{1wu2U|+fH2s}xx4E#5leYjf6%9H9W4CH@E16D(8&>XV zxz%d$#$r`XS?id-nhS922u-FcRyOMk4XcGX(~`%pAVKaPLpr%&}puqA(gVa1O%BCry6$Oq{ zQ~Abe1^iT|kinTT@MRlmBQNI0P+7d;P%~}z>Hb_17SRm-=|E@PXq-M$GQ`8Ran(lTdR ziy7)ZivS$&Nn%BWtYS@5pI1s&4Dw6_k}$&A9xcQzVFFpFKl4VzN_v@rLy+j`06w7T^O ztsZm3lzOg&lwuNeadh0c%^r8~GW1f1*^o{Bmx6;yH0*(sRXa`DA@iqPql5#O9enG8 z-H2a4mn{?0xNiZTdOv>|{bfQ9ohm_i=#JT4J(Im*6W`ZZq1q6{v$Cd(qvwUAWN9V! z>e8vL9E)#=``xWZgPG?7$J8;2)zDL?EPQG;?(cdLb)-gTNhMn+9t_C)+O*u+U*dNr zOVS5rGa@}&EFsHhE(^xb5QD(
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\begin{equation} + \bm{H}_{zeeman} = -\mu_{B}\mu_0\sum_{i=0}^{N}g_{i} \vec{s}_{i} \cdot \vec{H}_{ext} \nonumber + \end{equation} +\end{varwidth} +\end{document} diff --git a/doc/src/fix_force_spin.txt b/doc/src/fix_force_spin.txt index 5f4c34ec26..60a70dbf40 100644 --- a/doc/src/fix_force_spin.txt +++ b/doc/src/fix_force_spin.txt @@ -20,14 +20,13 @@ style = {zeeman} or {aniso} :l x y z = vector direction of the field {aniso} args = K x y z K = intensity of the magnetic anisotropy (in eV) - x y z = vector direction of the anisotropy + x y z = vector direction of the anisotropy :pre :ule [Examples:] fix 1 all force/spin zeeman 0.1 0.0 0.0 1.0 -fix 1 all force/spin aniso 0.001 0.0 0.0 1.0 - +fix 1 all force/spin aniso 0.001 0.0 0.0 1.0 :pre [Description:] @@ -35,48 +34,40 @@ Impose a force torque to each magnetic spin in the group. Style {zeeman} is used for the simulation of the interaction between the magnetic spins in the defined group and an external -magnetic field. +magnetic field: + +:c,image(Eqs/force_spin_zeeman.pdf) + +with mu0 the vacuum permeability, muB the Bohr magneton (muB = 5.788 eV/T +in metal units), Style {aniso} is used to simulate an easy axis or an easy plane -for the magnetic spins in the defined group. -If K>0, an easy axis is defined, and if K<0, an easy plane is -defined. +for the magnetic spins in the defined group: -In both cases, x y z impose is the vector direction for the force. +:c,image(Eqs/force_spin_aniso.pdf) + +with n defining the direction of the anisotropy, and K (in eV) its intensity. +If K>0, an easy axis is defined, and if K<0, an easy plane is defined. + +In both cases, the choice of (x y z) imposes the vector direction for the force. Only the direction of the vector is important; it's length is ignored. :line - [Restart, fix_modify, output, run start/stop, minimize info:] No information about this fix is written to "binary restart files"_restart.html. -The "fix_modify"_fix_modify.html {energy} option is supported by this -fix to add the gravitational potential energy of the system to the -system's potential energy as part of "thermodynamic -output"_thermo_style.html. +[Restrictions:] -The "fix_modify"_fix_modify.html {respa} option is supported by this -fix. This allows to set at which level of the "r-RESPA"_run_style.html -integrator the fix is adding its forces. Default is the outermost level. - -This fix computes a global scalar which can be accessed by various -"output commands"_Section_howto.html#howto_15. This scalar is the -gravitational potential energy of the particles in the defined field, -namely mass * (g dot x) for each particles, where x and mass are the -particles position and mass, and g is the gravitational field. The -scalar value calculated by this fix is "extensive". - -No parameter of this fix can be used with the {start/stop} keywords of -the "run"_run.html command. This fix is not invoked during "energy -minimization"_minimize.html. - -[Restrictions:] none +The {force/spin} style is part of the SPIN package. +This style is only enabled if LAMMPS was built with this package, and +if the atom_style "spin" was declared. +See the "Making LAMMPS"_Section_start.html#start_3 section for more info. [Related commands:] -"atom_style sphere"_atom_style.html, "fix addforce"_fix_addforce.html +"atom_style spin"_atom_style.html [Default:] none diff --git a/doc/src/pair_spin_exchange.txt b/doc/src/pair_spin_exchange.txt index cd94984230..7331798088 100644 --- a/doc/src/pair_spin_exchange.txt +++ b/doc/src/pair_spin_exchange.txt @@ -1,11 +1,3 @@ - - - - "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c :link(lws,http://lammps.sandia.gov) @@ -33,7 +25,7 @@ pair_coeff 1 2 exchange 6.0 -0.01575 0.0 1.965 :pre [Description:] Style {pair/spin/exchange} computes the exchange interaction between -pairs of magnetic spins. +pairs of magnetic spins: :c,image(Eqs/pair_spin_exchange_interaction.pdf) @@ -46,18 +38,15 @@ This function is defined as: :c,image(Eqs/pair_spin_exchange_function.pdf) -where a, b and d are the three constants defined in the associated "pair_coeff" -command. +where a, b and d are the three constant coefficients defined in the associated +"pair_coeff" command. -More explanations the {pair/spin/exchange} and its parametrization are reported +The coefficients a, b, and c need to be fitted so that the function above matches with +the value of the exchange interaction for the N neighbor shells taken into account. + +Examles and more explanations about this function and its parametrization are reported in "(Tranchida)"_#Tranchida1. - - -The {lj/cut} and {lj/cut/coul/long} pair styles support the use of the -{inner}, {middle}, and {outer} keywords of the "run_style -respa"_run_style.html command, meaning the pairwise forces can be - :line [Restrictions:] @@ -69,9 +58,8 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. [Related commands:] -"eam" - -"pair_coeff"_pair_coeff.html +"atom_style spin"_atom_style.html, "pair_coeff"_pair_coeff.html, +"pair_eam"_pair_eam.html, [Default:] none diff --git a/examples/SPIN/in.spin.cobalt b/examples/SPIN/in.spin.cobalt index dc93920585..4b0d7c3e64 100644 --- a/examples/SPIN/in.spin.cobalt +++ b/examples/SPIN/in.spin.cobalt @@ -87,8 +87,8 @@ neigh_modify every 10 check yes delay 20 #fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix -#fix 3 all integration/spin mpi -fix 3 all integration/spin serial lattice yes +fix 3 all integration/spin lattice yes +#fix 3 all integration/spin lattice no #compute real time, total magnetization, magnetic energy, and spin temperature #Iteration | Time | Mx | My | Mz | |M| | Em | Tm @@ -120,5 +120,6 @@ thermo_modify format float %20.15g dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 1000 +run 10 +#run 1000 diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 313250b6e9..fc308b8124 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -54,6 +54,7 @@ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : ComputeSpin::~ComputeSpin() { + memory->destroy(vector); } /* ---------------------------------------------------------------------- */ diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index 8a21463b7f..9862310533 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -73,16 +73,20 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : extra = SPIN; } else error->all(FLERR,"Illegal fix integration/spin command"); - int iarg = 3; + // defining mpi_flag + int nprocs_tmp = comm->nprocs; + if (nprocs_tmp == 1) { + mpi_flag = 0; + } else if (nprocs_tmp >= 1) { + mpi_flag = 1; + } else error->all(FLERR,"Illegal fix/integration/spin command"); + + // defining mech_flag + + int iarg = 3; while (iarg < narg) { - if (strcmp(arg[iarg],"serial") == 0){ - mpi_flag = 0; - iarg += 1; - } else if (strcmp(arg[iarg],"mpi") == 0) { - mpi_flag = 1; - iarg += 1; - } else if (strcmp(arg[iarg],"lattice") == 0) { + if (strcmp(arg[iarg],"lattice") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix/integration/spin command"); if (strcmp(arg[iarg+1],"no") == 0) mech_flag = 0; else if (strcmp(arg[iarg+1],"yes") == 0) mech_flag = 1; @@ -94,8 +98,8 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : if (extra == SPIN && !atom->mumag_flag) error->all(FLERR,"Fix integration/spin requires spin attribute mumag"); - //if (mpi_flag == NONE) - // error->all(FLERR,"Illegal fix/integration/spin command"); + if (mpi_flag == 0 && nprocs_tmp == 1) + error->all(FLERR,"Illegal fix/integration/spin command"); magpair_flag = 0; exch_flag = 0; @@ -134,6 +138,7 @@ int FixIntegrationSpin::setmask() void FixIntegrationSpin::init() { + // set timesteps dtv = update->dt; @@ -202,29 +207,20 @@ void FixIntegrationSpin::init() if (locklangevinspin->temp_flag == 1) temp_flag = 1; } - + nsectors = 0; memory->create(rsec,3,"integration/spin:rsec"); // perform the sectoring if mpi integration - if (mpi_flag) { - sectoring(); - - // grow tables of stacking variables - - stack_head = memory->grow(stack_head,nsectors,"integration/spin:stack_head"); - stack_foot = memory->grow(stack_foot,nsectors,"integration/spin:stack_foot"); - forward_stacks = memory->grow(forward_stacks,atom->nmax,"integration/spin:forward_stacks"); - backward_stacks = memory->grow(backward_stacks,atom->nmax,"integration/spin:backward_stacks"); - } + if (mpi_flag) sectoring(); - // grow tables of stacking variables - /* + // grow tables of stacking variables (mpi) + stack_head = memory->grow(stack_head,nsectors,"integration/spin:stack_head"); stack_foot = memory->grow(stack_foot,nsectors,"integration/spin:stack_foot"); forward_stacks = memory->grow(forward_stacks,atom->nmax,"integration/spin:forward_stacks"); backward_stacks = memory->grow(backward_stacks,atom->nmax,"integration/spin:backward_stacks"); -*/ + } /* ---------------------------------------------------------------------- */ @@ -358,7 +354,7 @@ void FixIntegrationSpin::setup_pre_neighbor() } /* ---------------------------------------------------------------------- - store in two linked lists the advance order of the spins + store in two linked lists the advance order of the spins (mpi) ---------------------------------------------------------------------- */ void FixIntegrationSpin::pre_neighbor() @@ -591,23 +587,9 @@ int FixIntegrationSpin::coords2sector(double *x) sublo[dim]=sublotmp[dim]; } -//#define M1 -#if defined M1 - double rix = (x[0] - sublo[0])/rsec[0]; - double riy = (x[1] - sublo[1])/rsec[1]; - double riz = (x[2] - sublo[2])/rsec[2]; - - seci[0] = static_cast(rix); - seci[1] = static_cast(riy); - seci[2] = static_cast(riz); -#endif - -#define M2 -#if defined M2 seci[0] = x[0] > (sublo[0] + rsec[0]); seci[1] = x[1] > (sublo[1] + rsec[1]); seci[2] = x[2] > (sublo[2] + rsec[2]); -#endif nseci = (seci[0] + 2*seci[1] + 4*seci[2]); diff --git a/src/SPIN/fix_integration_spin.h b/src/SPIN/fix_integration_spin.h index 15471278ab..cb41f2337a 100644 --- a/src/SPIN/fix_integration_spin.h +++ b/src/SPIN/fix_integration_spin.h @@ -45,7 +45,8 @@ class FixIntegrationSpin : public Fix { protected: int extra; - int mpi_flag; //mpi_flag = if parallel algorithm + int mpi_flag; // mpi_flag = 0 if serial algorithm + // mpi_flag = 1 if parallel algorithm int mech_flag; // mech_flag = 0 if spins only // mech_flag = 1 if spin-lattice calc. diff --git a/src/atom.cpp b/src/atom.cpp index 86ef309f09..04104272cb 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -278,6 +278,10 @@ Atom::~Atom() memory->destroy(tri); memory->destroy(body); + memory->destroy(mumag); + memory->destroy(sp); + memory->destroy(fm); + memory->destroy(vfrac); memory->destroy(s0); memory->destroy(x0);