diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh index 0d28d679b8..29504865b4 100644 --- a/src/GPU/Install.sh +++ b/src/GPU/Install.sh @@ -24,6 +24,11 @@ if (test $1 = 1) then cp pair_lj_cut_coul_long_gpu.h .. fi + if (test -e ../pair_lj_charmm_coul_long.cpp) then + cp pair_lj_charmm_coul_long_gpu.cpp .. + cp pair_lj_charmm_coul_long_gpu.h .. + fi + if (test -e ../pair_cg_cmm.cpp) then cp pair_cg_cmm_gpu.cpp .. cp pair_cg_cmm_gpu.h .. @@ -56,6 +61,7 @@ elif (test $1 = 0) then rm ../pair_lj96_cut_gpu.cpp rm ../pair_lj_cut_coul_cut_gpu.cpp rm ../pair_lj_cut_coul_long_gpu.cpp + rm ../pair_lj_charmm_coul_long_gpu.cpp rm ../pair_cg_cmm_gpu.cpp rm ../pair_cg_cmm_coul_long_gpu.cpp rm ../fix_gpu.cpp @@ -65,8 +71,10 @@ elif (test $1 = 0) then rm ../pair_lj96_cut_gpu.h rm ../pair_lj_cut_coul_cut_gpu.h rm ../pair_lj_cut_coul_long_gpu.h + rm ../pair_lj_charmm_coul_long_gpu.h rm ../pair_cg_cmm_gpu.h rm ../pair_cg_cmm_coul_long_gpu.h rm ../fix_gpu.h fi + diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp index 01a79ffef1..75ce1e83f3 100644 --- a/src/GPU/fix_gpu.cpp +++ b/src/GPU/fix_gpu.cpp @@ -23,13 +23,16 @@ #include "timer.h" #include "modify.h" #include "domain.h" +#include "universe.h" using namespace LAMMPS_NS; enum{GPU_FORCE, GPU_NEIGH}; -extern bool lmp_init_device(const int first_gpu, const int last_gpu, - const int gpu_mode, const double particle_split); +extern bool lmp_init_device(MPI_Comm world, MPI_Comm replica, + const int first_gpu, const int last_gpu, + const int gpu_mode, const double particle_split, + const int nthreads); extern void lmp_clear_device(); extern double lmp_gpu_forces(double **f, double **tor, double *eatom, double **vatom, double *virial, double &ecoul); @@ -39,7 +42,7 @@ extern double lmp_gpu_forces(double **f, double **tor, double *eatom, FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (narg < 7) error->all("Illegal fix gpu command"); + if (narg != 7) error->all("Illegal fix gpu command"); if (strcmp(arg[1],"all") != 0) error->all("Illegal fix gpu command"); @@ -62,8 +65,9 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : particle_split = force->numeric(arg[6]); if (particle_split==0 || particle_split>1) error->all("Illegal fix gpu command."); - - if (!lmp_init_device(first_gpu,last_gpu,gpu_mode,particle_split)) + + if (!lmp_init_device(universe->uworld,world,first_gpu,last_gpu,gpu_mode, + particle_split,1)) error->one("Could not find or initialize a specified accelerator device."); } diff --git a/src/GPU/pair_cg_cmm_coul_long_gpu.cpp b/src/GPU/pair_cg_cmm_coul_long_gpu.cpp index 6d74775772..3a5a58c5b2 100644 --- a/src/GPU/pair_cg_cmm_coul_long_gpu.cpp +++ b/src/GPU/pair_cg_cmm_coul_long_gpu.cpp @@ -95,9 +95,7 @@ PairCGCMMCoulLongGPU::~PairCGCMMCoulLongGPU() void PairCGCMMCoulLongGPU::compute(int eflag, int vflag) { - if (update->ntimestep > MAXSMALLINT) - error->all("Timestep too big for GPU pair style"); - int ntimestep = update->ntimestep; + int ntimestep = static_cast(update->ntimestep % MAXSMALLINT); if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; diff --git a/src/GPU/pair_cg_cmm_gpu.cpp b/src/GPU/pair_cg_cmm_gpu.cpp index 19ba73aebe..a49464fd58 100644 --- a/src/GPU/pair_cg_cmm_gpu.cpp +++ b/src/GPU/pair_cg_cmm_gpu.cpp @@ -84,9 +84,7 @@ PairCGCMMGPU::~PairCGCMMGPU() void PairCGCMMGPU::compute(int eflag, int vflag) { - if (update->ntimestep > MAXSMALLINT) - error->all("Timestep too big for GPU pair style"); - int ntimestep = update->ntimestep; + int ntimestep = static_cast(update->ntimestep % MAXSMALLINT); if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp index 9683507690..b0e8af1df6 100644 --- a/src/GPU/pair_gayberne_gpu.cpp +++ b/src/GPU/pair_gayberne_gpu.cpp @@ -89,9 +89,7 @@ PairGayBerneGPU::~PairGayBerneGPU() void PairGayBerneGPU::compute(int eflag, int vflag) { - if (update->ntimestep > MAXSMALLINT) - error->all("Timestep too big for GPU pair style"); - int ntimestep = update->ntimestep; + int ntimestep = static_cast(update->ntimestep % MAXSMALLINT); if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp index 095e9d9c06..e36ea857f2 100644 --- a/src/GPU/pair_lj96_cut_gpu.cpp +++ b/src/GPU/pair_lj96_cut_gpu.cpp @@ -83,9 +83,7 @@ PairLJ96CutGPU::~PairLJ96CutGPU() void PairLJ96CutGPU::compute(int eflag, int vflag) { - if (update->ntimestep > MAXSMALLINT) - error->all("Timestep too big for GPU pair style"); - int ntimestep = update->ntimestep; + int ntimestep = static_cast(update->ntimestep % MAXSMALLINT); if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp new file mode 100644 index 0000000000..a02d7018c9 --- /dev/null +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp @@ -0,0 +1,488 @@ +/* ---------------------------------------------------------------------- + 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 author: Mike Brown (SNL) +------------------------------------------------------------------------- */ + +#include "math.h" +#include "stdio.h" +#include "stdlib.h" +#include "pair_lj_charmm_coul_long_gpu.h" +#include "lmptype.h" +#include "atom.h" +#include "atom_vec.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "integrate.h" +#include "memory.h" +#include "error.h" +#include "neigh_request.h" +#include "universe.h" +#include "update.h" +#include "domain.h" +#include "string.h" +#include "kspace.h" + +#define MIN(a,b) ((a) < (b) ? (a) : (b)) +#define MAX(a,b) ((a) > (b) ? (a) : (b)) + +#define EWALD_F 1.12837917 +#define EWALD_P 0.3275911 +#define A1 0.254829592 +#define A2 -0.284496736 +#define A3 1.421413741 +#define A4 -1.453152027 +#define A5 1.061405429 + +// External functions from cuda library for atom decomposition + +bool crml_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1, + double **host_lj2, double **host_lj3, double **host_lj4, + double **offset, double *special_lj, const int nlocal, + const int nall, const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, + double host_cut_ljsq, double host_cut_coulsq, + double *host_special_coul, const double qqrd2e, + const double g_ewald, const double cut_lj_innersq, + const double denom_lj, double **epsilon, double **sigma, + const bool mix_arithmetic); +void crml_gpu_clear(); +int * crml_gpu_compute_n(const int timestep, const int ago, const int inum, + const int nall, double **host_x, int *host_type, + double *boxlo, double *boxhi, int *tag, int **nspecial, + int **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, double *host_q); +void crml_gpu_compute(const int timestep, const int ago, const int inum, + const int nall, double **host_x, int *host_type, + int *ilist, int *numj, int **firstneigh, + const bool eflag, const bool vflag, const bool eatom, + const bool vatom, int &host_start, const double cpu_time, + bool &success, double *host_q); +double crml_gpu_bytes(); + +using namespace LAMMPS_NS; + +enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; + +/* ---------------------------------------------------------------------- */ + +PairLJCharmmCoulLongGPU::PairLJCharmmCoulLongGPU(LAMMPS *lmp) : + PairLJCharmmCoulLong(lmp), gpu_mode(GPU_PAIR) +{ + respa_enable = 0; + cpu_time = 0.0; +} + +/* ---------------------------------------------------------------------- + free all arrays +------------------------------------------------------------------------- */ + +PairLJCharmmCoulLongGPU::~PairLJCharmmCoulLongGPU() +{ + crml_gpu_clear(); +} + +/* ---------------------------------------------------------------------- */ + +void PairLJCharmmCoulLongGPU::compute(int eflag, int vflag) +{ + int ntimestep = static_cast(update->ntimestep % MAXSMALLINT); + + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + int nall = atom->nlocal + atom->nghost; + int inum, host_start; + + bool success = true; + + if (gpu_mode == GPU_NEIGH) { + inum = atom->nlocal; + gpulist = crml_gpu_compute_n(ntimestep, neighbor->ago, inum, nall, + atom->x, atom->type, domain->sublo, + domain->subhi, atom->tag, atom->nspecial, + atom->special, eflag, vflag, eflag_atom, + vflag_atom, host_start, cpu_time, success, + atom->q); + } else { + inum = list->inum; + crml_gpu_compute(ntimestep, neighbor->ago, inum, nall, atom->x, + atom->type, list->ilist, list->numneigh, list->firstneigh, + eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, + success, atom->q); + } + if (!success) + error->one("Out of memory on GPGPU"); + + if (host_startq_flag) + error->all("Pair style lj/charmm/coul/long requires atom attribute q"); + if (force->pair_match("gpu",0) == NULL) + error->all("Cannot use pair hybrid with multiple GPU pair styles"); + + // Repeat cutsq calculation because done after call to init_style + double cut; + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) + cut = init_one(i,j); + } + } + + cut_lj_innersq = cut_lj_inner * cut_lj_inner; + cut_ljsq = cut_lj * cut_lj; + cut_coulsq = cut_coul * cut_coul; + cut_bothsq = MAX(cut_ljsq,cut_coulsq); + + denom_lj = (cut_ljsq-cut_lj_innersq) * (cut_ljsq-cut_lj_innersq) * + (cut_ljsq-cut_lj_innersq); + + double cell_size = sqrt(cut_bothsq) + neighbor->skin; + + // insure use of KSpace long-range solver, set g_ewald + + if (force->kspace == NULL) + error->all("Pair style is incompatible with KSpace style"); + g_ewald = force->kspace->g_ewald; + + // setup force tables + + if (ncoultablebits) init_tables(); + + int maxspecial=0; + if (atom->molecular) + maxspecial=atom->maxspecial; + bool init_ok = crml_gpu_init(atom->ntypes+1, cut_bothsq, lj1, lj2, lj3, lj4, + offset, force->special_lj, atom->nlocal, + atom->nlocal+atom->nghost, 300, maxspecial, + cell_size, gpu_mode, screen, cut_ljsq, + cut_coulsq, force->special_coul, force->qqrd2e, + g_ewald, cut_lj_innersq,denom_lj,epsilon,sigma, + mix_flag == ARITHMETIC); + if (!init_ok) + error->one("Insufficient memory on accelerator (or no fix gpu).\n"); + + if (force->newton_pair) + error->all("Cannot use newton pair with GPU CHARMM pair style"); + + if (gpu_mode != GPU_NEIGH) { + int irequest = neighbor->request(this); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairLJCharmmCoulLongGPU::memory_usage() +{ + double bytes = Pair::memory_usage(); + return bytes + crml_gpu_bytes(); +} + +/* ---------------------------------------------------------------------- */ + +void PairLJCharmmCoulLongGPU::cpu_compute(int start, int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype,itable; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double fraction,table; + double r,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; + double grij,expm2,prefactor,t,erfc; + double philj,switch1,switch2; + int *ilist,*jlist,*numneigh,**firstneigh; + double rsq; + + evdwl = ecoul = 0.0; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + double qqrd2e = force->qqrd2e; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = start; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + + if (j < nall) factor_coul = factor_lj = 1.0; + else { + factor_coul = special_coul[j/nall]; + factor_lj = special_lj[j/nall]; + j %= nall; + } + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq < cut_bothsq) { + r2inv = 1.0/rsq; + + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) { + r = sqrt(rsq); + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + prefactor = qqrd2e * qtmp*q[j]/r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + } else { + union_int_float_t rsq_lookup; + rsq_lookup.f = rsq; + itable = rsq_lookup.i & ncoulmask; + itable >>= ncoulshiftbits; + fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; + table = ftable[itable] + fraction*dftable[itable]; + forcecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + table = ctable[itable] + fraction*dctable[itable]; + prefactor = qtmp*q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + } + } else forcecoul = 0.0; + + if (rsq < cut_ljsq) { + r6inv = r2inv*r2inv*r2inv; + jtype = type[j]; + forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); + if (rsq > cut_lj_innersq) { + switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) * + (cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) / denom_lj; + switch2 = 12.0*rsq * (cut_ljsq-rsq) * + (rsq-cut_lj_innersq) / denom_lj; + philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); + forcelj = forcelj*switch1 + philj*switch2; + } + } else forcelj = 0.0; + + fpair = (forcecoul + factor_lj*forcelj) * r2inv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + + if (eflag) { + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) + ecoul = prefactor*erfc; + else { + table = etable[itable] + fraction*detable[itable]; + ecoul = qtmp*q[j] * table; + } + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else ecoul = 0.0; + + if (rsq < cut_ljsq) { + evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); + if (rsq > cut_lj_innersq) { + switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) * + (cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) / denom_lj; + evdwl *= switch1; + } + evdwl *= factor_lj; + } else evdwl = 0.0; + } + + if (evflag) ev_tally_full(i,evdwl,ecoul,fpair,delx,dely,delz); + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLJCharmmCoulLongGPU::cpu_compute(int *nbors, int start, int eflag, + int vflag) +{ + int i,j,jnum,itype,jtype,itable; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double fraction,table; + double r,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; + double grij,expm2,prefactor,t,erfc; + double philj,switch1,switch2; + double rsq; + + evdwl = ecoul = 0.0; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; + int stride = nlocal - start; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + double qqrd2e = force->qqrd2e; + + // loop over neighbors of my atoms + + for (i = start; i < nlocal; i++) { + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + int *nbor = nbors + i - start; + jnum = *nbor; + nbor += stride; + int *nbor_end = nbor + stride * jnum; + + for (; nbor>= ncoulshiftbits; + fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; + table = ftable[itable] + fraction*dftable[itable]; + forcecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + table = ctable[itable] + fraction*dctable[itable]; + prefactor = qtmp*q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + } + } else forcecoul = 0.0; + + if (rsq < cut_ljsq) { + r6inv = r2inv*r2inv*r2inv; + jtype = type[j]; + forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); + if (rsq > cut_lj_innersq) { + switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) * + (cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) / denom_lj; + switch2 = 12.0*rsq * (cut_ljsq-rsq) * + (rsq-cut_lj_innersq) / denom_lj; + philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); + forcelj = forcelj*switch1 + philj*switch2; + } + } else forcelj = 0.0; + + fpair = (forcecoul + factor_lj*forcelj) * r2inv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + + if (eflag) { + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) + ecoul = prefactor*erfc; + else { + table = etable[itable] + fraction*detable[itable]; + ecoul = qtmp*q[j] * table; + } + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else ecoul = 0.0; + + if (rsq < cut_ljsq) { + evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); + if (rsq > cut_lj_innersq) { + switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) * + (cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) / denom_lj; + evdwl *= switch1; + } + evdwl *= factor_lj; + } else evdwl = 0.0; + } + + if (jntimestep > MAXSMALLINT) - error->all("Timestep too big for GPU pair style"); - int ntimestep = update->ntimestep; + int ntimestep = static_cast(update->ntimestep % MAXSMALLINT); if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp index 632f151dc1..9782317d73 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp @@ -76,7 +76,8 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairLJCutCoulLongGPU::PairLJCutCoulLongGPU(LAMMPS *lmp) : PairLJCutCoulLong(lmp), gpu_mode(GPU_PAIR) +PairLJCutCoulLongGPU::PairLJCutCoulLongGPU(LAMMPS *lmp) : + PairLJCutCoulLong(lmp), gpu_mode(GPU_PAIR) { respa_enable = 0; cpu_time = 0.0; @@ -95,9 +96,7 @@ PairLJCutCoulLongGPU::~PairLJCutCoulLongGPU() void PairLJCutCoulLongGPU::compute(int eflag, int vflag) { - if (update->ntimestep > MAXSMALLINT) - error->all("Timestep too big for GPU pair style"); - int ntimestep = update->ntimestep; + int ntimestep = static_cast(update->ntimestep % MAXSMALLINT); if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp index ba2269d24b..4c12e7d9f6 100644 --- a/src/GPU/pair_lj_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_gpu.cpp @@ -83,9 +83,7 @@ PairLJCutGPU::~PairLJCutGPU() void PairLJCutGPU::compute(int eflag, int vflag) { - if (update->ntimestep > MAXSMALLINT) - error->all("Timestep too big for GPU pair style"); - int ntimestep = update->ntimestep; + int ntimestep = static_cast(update->ntimestep % MAXSMALLINT); if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0;