From f086c6d5fbaf37f27398851eefc88f9ea0b91e1d Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 26 Jul 2013 15:53:40 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10417 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/KSPACE/pppm_stagger.h | 1 + src/MANYBODY/pair_bop.cpp | 48 +++++++++++-------------- src/MANYBODY/pair_bop.h | 7 +--- src/USER-MISC/pair_tersoff_table.cpp | 4 --- src/USER-OMP/pair_tersoff_table_omp.cpp | 4 --- 5 files changed, 22 insertions(+), 42 deletions(-) diff --git a/src/KSPACE/pppm_stagger.h b/src/KSPACE/pppm_stagger.h index b1ed7779dc..2b2b5ae1c0 100755 --- a/src/KSPACE/pppm_stagger.h +++ b/src/KSPACE/pppm_stagger.h @@ -60,6 +60,7 @@ class PPPMStagger : public PPPM { double xl = x; double yl = y; double zl = z; + sx = sy = sz = 0.0; for (int l = 0; l < order; l++) { sx += gf_b2[order][l]*xl; sy += gf_b2[order][l]*yl; diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index b13f24c10d..2f72fc8be0 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -165,7 +165,6 @@ PairBOP::PairBOP(LAMMPS *lmp) : Pair(lmp) PairBOP::~PairBOP() { - int i; if(allocated) { memory_theta_destroy(); if (otfly==0) memory->destroy(cos_index); @@ -871,12 +870,12 @@ void PairBOP::sigmaBo() int itype,jtype,ktype,kptype; int bt_i,bt_j,bt_ij; int kp_index,same_ikp,same_jkp; - int same_kkp,same_jkpj; + int same_kkp; double AA,BB,CC,DD,EE,EE1,FF; double AAC,BBC,CCC,DDC,EEC,FFC,GGC; double AACFF,UT,bndtmp,UTcom; double amean,gmean0,gmean1,gmean2,ps; - double gfactor1,gprime1,gsqprime,factorsq; + double gfactor1,gprime1,gsqprime; double gfactorsq,gfactor2,gprime2; double gfactorsq2,gsqprime2; double gfactor3,gprime3,gfactor,rfactor; @@ -896,7 +895,6 @@ void PairBOP::sigmaBo() int *type = atom->type; nlocal = atom->nlocal; - int nall = nlocal+atom->nghost; firstneigh = list->firstneigh; numneigh = list->numneigh; inum = list->inum; @@ -2150,6 +2148,7 @@ void PairBOP::sigmaBo() //EEC is a modified form of (a) Eq. 33 EEC=(DDC-CCC)/(AAC+2.0*small1); + AACFF=1.0/(AAC+2.0*small1); for(m=0;m-1)&&(bt_sg[m].j>-1)) { bt_i=bt_sg[m].i; @@ -2421,18 +2420,17 @@ void PairBOP::sigmaBo_noa() int itype,jtype,ktype,kptype; int bt_i,bt_j,bt_ij; int kp_index,same_ikp,same_jkp; - double AA,BB,CC,DD,EE,EE1,FF; - double AAC,BBC,CCC,DDC,EEC,FFC,GGC; - double AACFF,UT,bndtmp,UTcom; + double AA,BB,CC,DD,EE1,FF; + double AAC,BBC,CCC,DDC,EEC; + double UT,bndtmp,UTcom; double amean,gmean0,gmean1,gmean2,ps; - double gfactor1,gprime1,gsqprime,factorsq; + double gfactor1,gprime1,gsqprime; double gfactorsq,gfactor2,gprime2; double gfactorsq2,gsqprime2; double gfactor3,gprime3,gfactor,rfactor; - double drfactor,gfactor4,gprime4,agpdpr3; - double rfactor0,rfactorrt,rfactor1rt,rfactor1; + double rfactorrt,rfactor1rt,rfactor1; double rcm1,rcm2,gcm1,gcm2,gcm3; - double agpdpr1,agpdpr2,app1,app2,app3,app4; + double agpdpr1,app1; double dsigB1,dsigB2; double part0,part1,part2,part3,part4; double psign,bndtmp0,pp1,bndtmp1,bndtmp2; @@ -2444,7 +2442,6 @@ void PairBOP::sigmaBo_noa() int *type = atom->type; nlocal = atom->nlocal; - int nall = nlocal+atom->nghost; firstneigh = list->firstneigh; numneigh = list->numneigh; inum = list->inum; @@ -3407,7 +3404,7 @@ void PairBOP::sigmaBo_otf() double AAC,BBC,CCC,DDC,EEC,FFC,GGC; double AACFF,UT,bndtmp,UTcom; double amean,gmean0,gmean1,gmean2,ps; - double gfactor1,gprime1,gsqprime,factorsq; + double gfactor1,gprime1,gsqprime; double gfactorsq,gfactor2,gprime2; double gfactorsq2,gsqprime2; double gfactor3,gprime3,gfactor,rfactor; @@ -3456,7 +3453,6 @@ void PairBOP::sigmaBo_otf() int *type = atom->type; nlocal = atom->nlocal; - int nall = nlocal + atom->nghost; inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; @@ -5318,26 +5314,24 @@ void PairBOP::sigmaBo_noa_otf() int **firstneigh,*numneigh; int temp_ij,temp_ik,temp_jkp,temp_kk,temp_jk; int temp_ji,temp_kkp; - int temp_kpk; - int nb_ij,nb_ik,nb_ikp; + int nb_ij,nb_ik; int nb_jk,nb_jkp,nb_kkp; - int kp_nsearch,nsearch; + int nsearch; int sig_flag,setting,ncmp,ks; int itype,jtype,ktype,kptype; int bt_i,bt_j,bt_ij; - int kp_index,same_ikp,same_jkp,same_kpk; + int same_ikp,same_jkp,same_kpk; double AA,BB,CC,DD,EE,EE1,FF; double AAC,BBC,CCC,DDC,EEC,FFC,GGC; - double AACFF,UT,bndtmp,UTcom; + double UT,bndtmp,UTcom; double amean,gmean0,gmean1,gmean2,ps; - double gfactor1,gprime1,gsqprime,factorsq; + double gfactor1,gprime1,gsqprime; double gfactorsq,gfactor2,gprime2; double gfactorsq2,gsqprime2; double gfactor3,gprime3,gfactor,rfactor; - double drfactor,gfactor4,gprime4,agpdpr3; - double rfactor0,rfactorrt,rfactor1rt,rfactor1; + double rfactorrt,rfactor1rt,rfactor1; double rcm1,rcm2,gcm1,gcm2,gcm3; - double agpdpr1,agpdpr2,app1,app2,app3,app4; + double agpdpr1,app1; double dsigB1,dsigB2; double part0,part1,part2,part3,part4; double psign,bndtmp0,pp1; @@ -5361,15 +5355,14 @@ void PairBOP::sigmaBo_noa_otf() double betaS_kkp,dBetaS_kkp; double betaP_kkp,dBetaP_kkp; double cosAng_jik,dcA_jik[3][2]; - double cosAng_jikp,dcA_jikp[3][2]; - double cosAng_kikp,dcA_kikp[3][2]; + double cosAng_jikp; + double cosAng_kikp; double cosAng_ijk,dcA_ijk[3][2]; double cosAng_ijkp,dcA_ijkp[3][2]; double cosAng_kjkp,dcA_kjkp[3][2]; double cosAng_ikj,dcA_ikj[3][2]; - double cosAng_ikkp,dcA_ikkp[3][2]; + double cosAng_ikkp; double cosAng_jkkp,dcA_jkkp[3][2]; - double cosAng_jkpk,dcA_jkpk[3][2]; double ftmp[3],xtmp[3]; @@ -5380,7 +5373,6 @@ void PairBOP::sigmaBo_noa_otf() int *type = atom->type; nlocal = atom->nlocal; - int nall = nlocal + atom->nghost; inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; diff --git a/src/MANYBODY/pair_bop.h b/src/MANYBODY/pair_bop.h index 6fee56c292..fa6f4f1ce3 100644 --- a/src/MANYBODY/pair_bop.h +++ b/src/MANYBODY/pair_bop.h @@ -45,17 +45,12 @@ class PairBOP : public Pair { int me; int maxneigh; // maximum size of neighbor list on this processor int update_list; // check for changing maximum size of neighbor list - int maxbopn; // maximum size of bop neighbor list for allocation int maxnall; // maximum size of bop neighbor list for allocation int *map; // mapping from atom types to elements - int nelements; // # of unique elments int nr; // increments for the BOP potential int nBOt; // second BO increments int bop_types; // number of elments in potential int npairs; // number of element pairs - char **elements; // names of unique elements - int ***elem2param; - int nparams; int bop_step; int allocate_pi; int allocate_sigma; @@ -103,7 +98,7 @@ class PairBOP : public Pair { /*Triple variables */ - double *cosAng,***dcosAng,***dcAng; + double *cosAng,***dcAng; /*Double variables */ diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp index a0dd0fcb04..d5850ac81c 100644 --- a/src/USER-MISC/pair_tersoff_table.cpp +++ b/src/USER-MISC/pair_tersoff_table.cpp @@ -307,10 +307,6 @@ void PairTersoffTable::compute(int eflag, int vflag) invR_ik = 1.0 / r_ik; - directorCos_ik_x = invR_ik * r_ik_x; - directorCos_ik_y = invR_ik * r_ik_y; - directorCos_ik_z = invR_ik * r_ik_z; - gtetaFunctionIJK = preGtetaFunction[neighbor_j][neighbor_k]; cutoffFunctionIK = preCutoffFunction[neighbor_k]; diff --git a/src/USER-OMP/pair_tersoff_table_omp.cpp b/src/USER-OMP/pair_tersoff_table_omp.cpp index a271f18b45..34d10f3bbf 100644 --- a/src/USER-OMP/pair_tersoff_table_omp.cpp +++ b/src/USER-OMP/pair_tersoff_table_omp.cpp @@ -287,10 +287,6 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr) invR_ik = 1.0 / r_ik; - directorCos_ik_x = invR_ik * r_ik_x; - directorCos_ik_y = invR_ik * r_ik_y; - directorCos_ik_z = invR_ik * r_ik_z; - gtetaFunctionIJK = preGtetaFunction[neighbor_j][neighbor_k]; cutoffFunctionIK = preCutoffFunction[neighbor_k];