diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp index f4fe02c1b94baf74a300f23ceec69da7a0effb18..56f376ba288b3f53d552d730b8754ad2b8486182 100644 --- a/src/MANYBODY/pair_comb3.cpp +++ b/src/MANYBODY/pair_comb3.cpp @@ -604,7 +604,7 @@ void PairComb3::read_file(char *file) FILE *fp; if (comm->me == 0) { - fp = fopen(file,"r"); + fp = force->open_potential(file); if (fp == NULL) { char str[128]; sprintf(str,"Cannot open COMB3 potential file %s",file); diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp index b807cb2a0774c0db6726f3421363cd3f900fba15..d01e126371dbc6d68274910b1f7d4061f23bb143 100755 --- a/src/MANYBODY/pair_polymorphic.cpp +++ b/src/MANYBODY/pair_polymorphic.cpp @@ -108,7 +108,7 @@ void PairPolymorphic::compute(int eflag, int vflag) int itype,jtype,ktype; int iparam_ii,iparam_jj,iparam_kk,iparam_ij,iparam_ik,iparam_ijk; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; - double rsq,rsq1,rsq2,r0,r1,r2; + double rsq,r0,r1,r2; double delr1[3],delr2[3],fi[3],fj[3],fk[3]; double zeta_ij,prefactor,wfac,pfac,gfac,fa,fa_d,bij,bij_d; double costheta; @@ -872,7 +872,8 @@ void PairPolymorphic::grab(FILE *fp, int n, double *list) fgets(line,MAXLINE,fp); ptr = strtok(line," \t\n\r\f"); list[i++] = atof(ptr); - while (ptr = strtok(NULL," \t\n\r\f")) list[i++] = atof(ptr); + while ((ptr = strtok(NULL," \t\n\r\f"))) + list[i++] = atof(ptr); } } diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index f822aee0621ea597eaeef2b98dd2ad2c9fa8e712..d33c841b56e6c28fe1dceea00cd243f0d5bf38ba 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -16,10 +16,10 @@ Based on fix qeq/reax by H. Metin Aktulga ------------------------------------------------------------------------- */ -#include "math.h" -#include "stdio.h" -#include "stdlib.h" -#include "string.h" +#include <math.h> +#include <stdio.h> +#include <stdlib.h> +#include <string.h> #include "fix_qeq.h" #include "atom.h" #include "comm.h" @@ -49,7 +49,7 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { if (narg < 8) error->all(FLERR,"Illegal fix qeq command"); - + nevery = force->inumeric(FLERR,arg[3]); cutoff = force->numeric(FLERR,arg[4]); tolerance = force->numeric(FLERR,arg[5]); @@ -102,7 +102,7 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) : s_hist = t_hist = NULL; grow_arrays(atom->nmax); atom->add_callback(0); - + for( int i = 0; i < atom->nmax; i++ ) for (int j = 0; j < nprev; ++j ) s_hist[i][j] = t_hist[i][j] = atom->q[i]; @@ -625,7 +625,7 @@ double FixQEq::parallel_dot( double *v1, double *v2, int n) if (atom->mask[i] & groupbit) my_dot += v1[i] * v2[i]; } - + MPI_Allreduce( &my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world ); return res; diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp index 7c3a9409cb6a08f9124216f37eb2ca99bc9d354a..8596731de622d06d160dbafa6539e039adaa9146 100644 --- a/src/QEQ/fix_qeq_fire.cpp +++ b/src/QEQ/fix_qeq_fire.cpp @@ -15,10 +15,10 @@ Contributing author: Ray Shan (Sandia) ------------------------------------------------------------------------- */ -#include "math.h" -#include "stdio.h" -#include "stdlib.h" -#include "string.h" +#include <math.h> +#include <stdio.h> +#include <stdlib.h> +#include <string.h> #include "fix_qeq_fire.h" #include "atom.h" #include "comm.h" @@ -49,8 +49,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixQEqFire::FixQEqFire(LAMMPS *lmp, int narg, char **arg) : - FixQEq(lmp, narg, arg) +FixQEqFire::FixQEqFire(LAMMPS *lmp, int narg, char **arg) : + FixQEq(lmp, narg, arg) { qdamp = 0.20; qstep = 0.20; @@ -68,7 +68,7 @@ FixQEqFire::FixQEqFire(LAMMPS *lmp, int narg, char **arg) : iarg += 2; } else error->all(FLERR,"Illegal fix qeq/fire command"); } - + comb = NULL; comb3 = NULL; } @@ -89,7 +89,7 @@ void FixQEqFire::init() neighbor->requests[irequest]->half = 1; neighbor->requests[irequest]->full = 0; - if (tolerance < 1e-4) + if (tolerance < 1e-4) if (comm->me == 0) error->warning(FLERR,"Fix qeq/fire tolerance may be too small" " for damped fires"); diff --git a/src/USER-MISC/improper_distance.cpp b/src/USER-MISC/improper_distance.cpp index a98f404d52792432f3dd7a2bda91e4096cc32cd2..a98005a2474d3c474df01179c9856b4480df3266 100644 --- a/src/USER-MISC/improper_distance.cpp +++ b/src/USER-MISC/improper_distance.cpp @@ -65,7 +65,6 @@ void ImproperDistance::compute(int eflag, int vflag) // double ss1,ss2,ss3,r1,r2,r3,c0,c1,c2,s1,s2; // double s12,c,s,domega,a,a11,a22,a33,a12,a13,a23; double domega,a; - double sx2,sy2,sz2; eimproper = 0.0; if (eflag || vflag) ev_setup(eflag,vflag);