diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp index 857541957e..3d4ed3f183 100644 --- a/src/ASPHERE/pair_gayberne.cpp +++ b/src/ASPHERE/pair_gayberne.cpp @@ -94,8 +94,7 @@ void PairGayBerne::compute(int eflag, int vflag) double *iquat,*jquat; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); AtomVecEllipsoid::Bonus *bonus = avec->bonus; int *ellipsoid = atom->ellipsoid; diff --git a/src/ASPHERE/pair_line_lj.cpp b/src/ASPHERE/pair_line_lj.cpp index 963ff985c4..4873b44dc4 100644 --- a/src/ASPHERE/pair_line_lj.cpp +++ b/src/ASPHERE/pair_line_lj.cpp @@ -77,8 +77,7 @@ void PairLineLJ::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/ASPHERE/pair_resquared.cpp b/src/ASPHERE/pair_resquared.cpp index c477b1b8cf..b100a5f184 100644 --- a/src/ASPHERE/pair_resquared.cpp +++ b/src/ASPHERE/pair_resquared.cpp @@ -85,8 +85,7 @@ void PairRESquared::compute(int eflag, int vflag) RE2Vars wi,wj; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/ASPHERE/pair_tri_lj.cpp b/src/ASPHERE/pair_tri_lj.cpp index 142caf3764..cefd73f976 100644 --- a/src/ASPHERE/pair_tri_lj.cpp +++ b/src/ASPHERE/pair_tri_lj.cpp @@ -77,8 +77,7 @@ void PairTriLJ::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); AtomVecTri::Bonus *bonus = avec->bonus; double **x = atom->x; diff --git a/src/BODY/pair_body_nparticle.cpp b/src/BODY/pair_body_nparticle.cpp index 80b45beb4e..f2eb2aa520 100644 --- a/src/BODY/pair_body_nparticle.cpp +++ b/src/BODY/pair_body_nparticle.cpp @@ -77,8 +77,7 @@ void PairBodyNparticle::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/BODY/pair_body_rounded_polygon.cpp b/src/BODY/pair_body_rounded_polygon.cpp index b6dcab29ae..69495ea57f 100644 --- a/src/BODY/pair_body_rounded_polygon.cpp +++ b/src/BODY/pair_body_rounded_polygon.cpp @@ -111,8 +111,7 @@ void PairBodyRoundedPolygon::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **v = atom->v; diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp index 1a4653ce53..60f6df3582 100644 --- a/src/BODY/pair_body_rounded_polyhedron.cpp +++ b/src/BODY/pair_body_rounded_polyhedron.cpp @@ -127,8 +127,7 @@ void PairBodyRoundedPolyhedron::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **v = atom->v; diff --git a/src/CLASS2/angle_class2.cpp b/src/CLASS2/angle_class2.cpp index 24f41bfd58..d550767e5e 100644 --- a/src/CLASS2/angle_class2.cpp +++ b/src/CLASS2/angle_class2.cpp @@ -78,8 +78,7 @@ void AngleClass2::compute(int eflag, int vflag) double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22; eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp index af20313e0a..26c4e63a4d 100644 --- a/src/CLASS2/bond_class2.cpp +++ b/src/CLASS2/bond_class2.cpp @@ -56,8 +56,7 @@ void BondClass2::compute(int eflag, int vflag) double rsq,r,dr,dr2,dr3,dr4,de_bond; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/CLASS2/dihedral_class2.cpp b/src/CLASS2/dihedral_class2.cpp index c6360dd846..c471b1f353 100644 --- a/src/CLASS2/dihedral_class2.cpp +++ b/src/CLASS2/dihedral_class2.cpp @@ -118,8 +118,7 @@ void DihedralClass2::compute(int eflag, int vflag) double fabcd[4][3]; edihedral = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/CLASS2/improper_class2.cpp b/src/CLASS2/improper_class2.cpp index 77f594af9d..ccb81aebd9 100644 --- a/src/CLASS2/improper_class2.cpp +++ b/src/CLASS2/improper_class2.cpp @@ -90,8 +90,7 @@ void ImproperClass2::compute(int eflag, int vflag) double fabcd[4][3]; eimproper = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); for (i = 0; i < 3; i++) for (j = 0; j < 4; j++) diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp index e6546b1acc..b71c34d795 100644 --- a/src/CLASS2/pair_lj_class2.cpp +++ b/src/CLASS2/pair_lj_class2.cpp @@ -65,8 +65,7 @@ void PairLJClass2::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp index 49242ecb43..7fabe3c7c7 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.cpp +++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp @@ -70,8 +70,7 @@ void PairLJClass2CoulCut::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index bbea2ade6e..0171350443 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -82,8 +82,7 @@ void PairLJClass2CoulLong::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp index e532c06c86..aefa96b1fb 100644 --- a/src/COLLOID/pair_brownian.cpp +++ b/src/COLLOID/pair_brownian.cpp @@ -80,8 +80,7 @@ void PairBrownian::compute(int eflag, int vflag) double rsq,r,h_sep,radi; int *ilist,*jlist,*numneigh,**firstneigh; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/COLLOID/pair_brownian_poly.cpp b/src/COLLOID/pair_brownian_poly.cpp index c6d5def2fa..389ae084b7 100644 --- a/src/COLLOID/pair_brownian_poly.cpp +++ b/src/COLLOID/pair_brownian_poly.cpp @@ -66,8 +66,7 @@ void PairBrownianPoly::compute(int eflag, int vflag) double rsq,r,h_sep,beta0,beta1,radi,radj; int *ilist,*jlist,*numneigh,**firstneigh; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/COLLOID/pair_colloid.cpp b/src/COLLOID/pair_colloid.cpp index c16dbf41af..04c35a7c00 100644 --- a/src/COLLOID/pair_colloid.cpp +++ b/src/COLLOID/pair_colloid.cpp @@ -78,8 +78,7 @@ void PairColloid::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp index de53d91818..4e629bd442 100644 --- a/src/COLLOID/pair_lubricate.cpp +++ b/src/COLLOID/pair_lubricate.cpp @@ -88,8 +88,7 @@ void PairLubricate::compute(int eflag, int vflag) double vxmu2f = force->vxmu2f; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **v = atom->v; diff --git a/src/COLLOID/pair_lubricateU.cpp b/src/COLLOID/pair_lubricateU.cpp index 35fe33c84e..3ea3d4fe4a 100644 --- a/src/COLLOID/pair_lubricateU.cpp +++ b/src/COLLOID/pair_lubricateU.cpp @@ -116,8 +116,7 @@ void PairLubricateU::compute(int eflag, int vflag) int nghost = atom->nghost; int nall = nlocal + nghost; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); // skip compute() if called from integrate::setup() // this is b/c do not want compute() to update velocities twice on a restart diff --git a/src/COLLOID/pair_lubricateU_poly.cpp b/src/COLLOID/pair_lubricateU_poly.cpp index 90ac848d26..4fec95dcd8 100644 --- a/src/COLLOID/pair_lubricateU_poly.cpp +++ b/src/COLLOID/pair_lubricateU_poly.cpp @@ -78,8 +78,7 @@ void PairLubricateUPoly::compute(int eflag, int vflag) double **f = atom->f; double **torque = atom->torque; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); // grow per-atom arrays if necessary // need to be atom->nmax in length diff --git a/src/COLLOID/pair_lubricate_poly.cpp b/src/COLLOID/pair_lubricate_poly.cpp index 5e52933364..ffbe7fce3c 100644 --- a/src/COLLOID/pair_lubricate_poly.cpp +++ b/src/COLLOID/pair_lubricate_poly.cpp @@ -72,8 +72,7 @@ void PairLubricatePoly::compute(int eflag, int vflag) double vxmu2f = force->vxmu2f; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **v = atom->v; diff --git a/src/COLLOID/pair_yukawa_colloid.cpp b/src/COLLOID/pair_yukawa_colloid.cpp index d21bc43524..ab7d088508 100644 --- a/src/COLLOID/pair_yukawa_colloid.cpp +++ b/src/COLLOID/pair_yukawa_colloid.cpp @@ -46,8 +46,7 @@ void PairYukawaColloid::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/CORESHELL/pair_born_coul_dsf_cs.cpp b/src/CORESHELL/pair_born_coul_dsf_cs.cpp index 549c7c0348..f4d7447ade 100644 --- a/src/CORESHELL/pair_born_coul_dsf_cs.cpp +++ b/src/CORESHELL/pair_born_coul_dsf_cs.cpp @@ -57,8 +57,7 @@ void PairBornCoulDSFCS::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/CORESHELL/pair_born_coul_long_cs.cpp b/src/CORESHELL/pair_born_coul_long_cs.cpp index 76f6eb387d..a19f8c34a8 100644 --- a/src/CORESHELL/pair_born_coul_long_cs.cpp +++ b/src/CORESHELL/pair_born_coul_long_cs.cpp @@ -68,8 +68,7 @@ void PairBornCoulLongCS::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/CORESHELL/pair_born_coul_wolf_cs.cpp b/src/CORESHELL/pair_born_coul_wolf_cs.cpp index 84179ce50a..7b52c28664 100644 --- a/src/CORESHELL/pair_born_coul_wolf_cs.cpp +++ b/src/CORESHELL/pair_born_coul_wolf_cs.cpp @@ -53,8 +53,7 @@ void PairBornCoulWolfCS::compute(int eflag, int vflag) double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/CORESHELL/pair_buck_coul_long_cs.cpp b/src/CORESHELL/pair_buck_coul_long_cs.cpp index ea072d44a1..8df91f39a3 100644 --- a/src/CORESHELL/pair_buck_coul_long_cs.cpp +++ b/src/CORESHELL/pair_buck_coul_long_cs.cpp @@ -68,8 +68,7 @@ void PairBuckCoulLongCS::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/CORESHELL/pair_coul_long_cs.cpp b/src/CORESHELL/pair_coul_long_cs.cpp index b214653841..c8c8387d6d 100644 --- a/src/CORESHELL/pair_coul_long_cs.cpp +++ b/src/CORESHELL/pair_coul_long_cs.cpp @@ -69,8 +69,7 @@ void PairCoulLongCS::compute(int eflag, int vflag) double rsq; ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/CORESHELL/pair_coul_wolf_cs.cpp b/src/CORESHELL/pair_coul_wolf_cs.cpp index b50f14833e..36e037bfc8 100644 --- a/src/CORESHELL/pair_coul_wolf_cs.cpp +++ b/src/CORESHELL/pair_coul_wolf_cs.cpp @@ -53,8 +53,7 @@ void PairCoulWolfCS::compute(int eflag, int vflag) double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp index 8caefc0e66..56c75f0f5d 100644 --- a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp +++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp @@ -74,8 +74,7 @@ void PairLJCutCoulLongCS::compute(int eflag, int vflag) double rsq; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; @@ -399,8 +398,7 @@ void PairLJCutCoulLongCS::compute_outer(int eflag, int vflag) double rsq; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp index 6af9b45724..18b78c55e0 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp +++ b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp @@ -69,8 +69,7 @@ void PairLJCutDipoleCut::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.cpp b/src/DIPOLE/pair_lj_cut_dipole_long.cpp index 817a120e3d..0806d1ee73 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_long.cpp +++ b/src/DIPOLE/pair_lj_cut_dipole_long.cpp @@ -90,8 +90,7 @@ void PairLJCutDipoleLong::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp index 21fc035854..fbdc47a15b 100644 --- a/src/DIPOLE/pair_lj_long_dipole_long.cpp +++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp @@ -405,8 +405,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag) double evdwl,ecoul,fpair; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x, *x0 = x[0]; double **mu = atom->mu, *mu0 = mu[0], *imu, *jmu; diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp index e65c53d194..9f76975ef1 100644 --- a/src/GPU/pair_beck_gpu.cpp +++ b/src/GPU/pair_beck_gpu.cpp @@ -84,8 +84,7 @@ PairBeckGPU::~PairBeckGPU() void PairBeckGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp index 587c7b5215..291ad8ad1f 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp @@ -106,8 +106,7 @@ PairBornCoulLongCSGPU::~PairBornCoulLongCSGPU() void PairBornCoulLongCSGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index 1549ed79af..eb204691c7 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -101,8 +101,7 @@ PairBornCoulLongGPU::~PairBornCoulLongGPU() void PairBornCoulLongGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp index bf23007bca..4877a442b5 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp @@ -94,8 +94,7 @@ PairBornCoulWolfCSGPU::~PairBornCoulWolfCSGPU() void PairBornCoulWolfCSGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp index 06a2769e10..851174988b 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_gpu.cpp @@ -92,8 +92,7 @@ PairBornCoulWolfGPU::~PairBornCoulWolfGPU() void PairBornCoulWolfGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp index 01e91a9c0b..253d2d7282 100644 --- a/src/GPU/pair_born_gpu.cpp +++ b/src/GPU/pair_born_gpu.cpp @@ -87,8 +87,7 @@ PairBornGPU::~PairBornGPU() void PairBornGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp index ce71e9ac41..ed602f9cab 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.cpp +++ b/src/GPU/pair_buck_coul_cut_gpu.cpp @@ -88,8 +88,7 @@ PairBuckCoulCutGPU::~PairBuckCoulCutGPU() void PairBuckCoulCutGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp index a2d14ea25f..d6b9e53282 100644 --- a/src/GPU/pair_buck_coul_long_gpu.cpp +++ b/src/GPU/pair_buck_coul_long_gpu.cpp @@ -97,8 +97,7 @@ PairBuckCoulLongGPU::~PairBuckCoulLongGPU() void PairBuckCoulLongGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp index e6479e46e8..8c85407e6e 100644 --- a/src/GPU/pair_buck_gpu.cpp +++ b/src/GPU/pair_buck_gpu.cpp @@ -85,8 +85,7 @@ PairBuckGPU::~PairBuckGPU() void PairBuckGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp index 03e5aac5d5..0ee8708b5b 100644 --- a/src/GPU/pair_colloid_gpu.cpp +++ b/src/GPU/pair_colloid_gpu.cpp @@ -85,8 +85,7 @@ PairColloidGPU::~PairColloidGPU() void PairColloidGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp index 436d26fb54..fb50c446b1 100644 --- a/src/GPU/pair_coul_cut_gpu.cpp +++ b/src/GPU/pair_coul_cut_gpu.cpp @@ -85,8 +85,7 @@ PairCoulCutGPU::~PairCoulCutGPU() void PairCoulCutGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp index c17e21f41f..ec771a9935 100644 --- a/src/GPU/pair_coul_debye_gpu.cpp +++ b/src/GPU/pair_coul_debye_gpu.cpp @@ -86,8 +86,7 @@ PairCoulDebyeGPU::~PairCoulDebyeGPU() void PairCoulDebyeGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp index 15a15660dd..1753b8a91c 100644 --- a/src/GPU/pair_coul_dsf_gpu.cpp +++ b/src/GPU/pair_coul_dsf_gpu.cpp @@ -97,8 +97,7 @@ PairCoulDSFGPU::~PairCoulDSFGPU() void PairCoulDSFGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp index be2a090786..6ca00d6361 100644 --- a/src/GPU/pair_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_coul_long_cs_gpu.cpp @@ -99,8 +99,7 @@ PairCoulLongCSGPU::~PairCoulLongCSGPU() void PairCoulLongCSGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp index 684b0049c0..f75d10b6dd 100644 --- a/src/GPU/pair_coul_long_gpu.cpp +++ b/src/GPU/pair_coul_long_gpu.cpp @@ -94,8 +94,7 @@ PairCoulLongGPU::~PairCoulLongGPU() void PairCoulLongGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp index 7d56b47fe5..b1e45fbecd 100644 --- a/src/GPU/pair_dpd_gpu.cpp +++ b/src/GPU/pair_dpd_gpu.cpp @@ -225,8 +225,7 @@ PairDPDGPU::~PairDPDGPU() void PairDPDGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp index f093c03a2d..0693a27344 100644 --- a/src/GPU/pair_dpd_tstat_gpu.cpp +++ b/src/GPU/pair_dpd_tstat_gpu.cpp @@ -228,8 +228,7 @@ PairDPDTstatGPU::~PairDPDTstatGPU() void PairDPDTstatGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); // adjust sigma if target T is changing diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index c472b91fc8..9b3412d3d1 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -94,8 +94,7 @@ double PairEAMAlloyGPU::memory_usage() void PairEAMAlloyGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + ev_init(eflag,vflag); // compute density on each atom on GPU diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index 821bb1af1c..11ef28af3e 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -92,8 +92,7 @@ double PairEAMFSGPU::memory_usage() void PairEAMFSGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + ev_init(eflag,vflag); // compute density on each atom on GPU diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp index 515a349ad2..4788a72417 100644 --- a/src/GPU/pair_eam_gpu.cpp +++ b/src/GPU/pair_eam_gpu.cpp @@ -95,8 +95,7 @@ double PairEAMGPU::memory_usage() void PairEAMGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + ev_init(eflag,vflag); // compute density on each atom on GPU diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp index 71fb55f4d0..c596a9d644 100644 --- a/src/GPU/pair_gauss_gpu.cpp +++ b/src/GPU/pair_gauss_gpu.cpp @@ -82,8 +82,7 @@ PairGaussGPU::~PairGaussGPU() void PairGaussGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp index 32b8b979cd..4ed2750e57 100644 --- a/src/GPU/pair_gayberne_gpu.cpp +++ b/src/GPU/pair_gayberne_gpu.cpp @@ -92,8 +92,7 @@ PairGayBerneGPU::~PairGayBerneGPU() void PairGayBerneGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp index 707d632d9a..5bc30c809d 100644 --- a/src/GPU/pair_lj96_cut_gpu.cpp +++ b/src/GPU/pair_lj96_cut_gpu.cpp @@ -82,8 +82,7 @@ PairLJ96CutGPU::~PairLJ96CutGPU() void PairLJ96CutGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp index ebc9f88943..134295c69f 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp @@ -99,8 +99,7 @@ PairLJCharmmCoulLongGPU::~PairLJCharmmCoulLongGPU() void PairLJCharmmCoulLongGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index 797680c032..fdffb06a8d 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -96,8 +96,7 @@ PairLJClass2CoulLongGPU::~PairLJClass2CoulLongGPU() void PairLJClass2CoulLongGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp index 8a9b2b31e8..bbb9168169 100644 --- a/src/GPU/pair_lj_class2_gpu.cpp +++ b/src/GPU/pair_lj_class2_gpu.cpp @@ -81,8 +81,7 @@ PairLJClass2GPU::~PairLJClass2GPU() void PairLJClass2GPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp index 669eae4ee4..95eee6ae8f 100644 --- a/src/GPU/pair_lj_cubic_gpu.cpp +++ b/src/GPU/pair_lj_cubic_gpu.cpp @@ -86,8 +86,7 @@ PairLJCubicGPU::~PairLJCubicGPU() void PairLJCubicGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp index 99c7bb1c66..69fefbcdea 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp @@ -87,8 +87,7 @@ PairLJCutCoulCutGPU::~PairLJCutCoulCutGPU() void PairLJCutCoulCutGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp index 450eca5c47..de86c58647 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp @@ -89,8 +89,7 @@ ljcd_gpu_clear(); void PairLJCutCoulDebyeGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp index abe7394a8c..87eac52749 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp @@ -98,8 +98,7 @@ PairLJCutCoulDSFGPU::~PairLJCutCoulDSFGPU() void PairLJCutCoulDSFGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp index 943d12b0fe..c854dab83d 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp @@ -99,8 +99,7 @@ PairLJCutCoulLongGPU::~PairLJCutCoulLongGPU() void PairLJCutCoulLongGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp index 46cf6f19bc..f87dc0ec91 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp @@ -88,8 +88,7 @@ PairLJCutCoulMSMGPU::~PairLJCutCoulMSMGPU() void PairLJCutCoulMSMGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp index 1f4528cb88..d2c925d950 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp @@ -89,8 +89,7 @@ PairLJCutDipoleCutGPU::~PairLJCutDipoleCutGPU() void PairLJCutDipoleCutGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; @@ -199,8 +198,7 @@ void PairLJCutDipoleCutGPU::cpu_compute(int start, int inum, int eflag, int vfla int *jlist; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp index b209fa0ee7..774ff2fae4 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp @@ -100,8 +100,7 @@ PairLJCutDipoleLongGPU::~PairLJCutDipoleLongGPU() void PairLJCutDipoleLongGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; @@ -228,8 +227,7 @@ void PairLJCutDipoleLongGPU::cpu_compute(int start, int inum, int eflag, int vfl int *jlist; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp index 9a6be3aab9..6dde9689f7 100644 --- a/src/GPU/pair_lj_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_gpu.cpp @@ -86,8 +86,7 @@ PairLJCutGPU::~PairLJCutGPU() void PairLJCutGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp index 4161155980..31f4fd651c 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp @@ -99,8 +99,7 @@ PairLJExpandCoulLongGPU::~PairLJExpandCoulLongGPU() void PairLJExpandCoulLongGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp index 36378bf10e..a2e1cf54e3 100644 --- a/src/GPU/pair_lj_expand_gpu.cpp +++ b/src/GPU/pair_lj_expand_gpu.cpp @@ -85,8 +85,7 @@ PairLJExpandGPU::~PairLJExpandGPU() void PairLJExpandGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp index cc7010b295..e03f4b2e50 100644 --- a/src/GPU/pair_lj_gromacs_gpu.cpp +++ b/src/GPU/pair_lj_gromacs_gpu.cpp @@ -87,8 +87,7 @@ PairLJGromacsGPU::~PairLJGromacsGPU() void PairLJGromacsGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp index 4dbd8874d6..f5029df5dc 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp @@ -102,8 +102,7 @@ PairLJSDKCoulLongGPU::~PairLJSDKCoulLongGPU() void PairLJSDKCoulLongGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp index 84d224a8c4..4797a34408 100644 --- a/src/GPU/pair_lj_sdk_gpu.cpp +++ b/src/GPU/pair_lj_sdk_gpu.cpp @@ -87,8 +87,7 @@ PairLJSDKGPU::~PairLJSDKGPU() void PairLJSDKGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp index a5ebb1dbc1..dd25a70eee 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp @@ -88,8 +88,7 @@ PairLJSFDipoleSFGPU::~PairLJSFDipoleSFGPU() void PairLJSFDipoleSFGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; @@ -202,8 +201,7 @@ void PairLJSFDipoleSFGPU::cpu_compute(int start, int inum, int eflag, int vflag, int *jlist; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp index e52577ee4c..838d28033f 100644 --- a/src/GPU/pair_mie_cut_gpu.cpp +++ b/src/GPU/pair_mie_cut_gpu.cpp @@ -83,8 +83,7 @@ PairMIECutGPU::~PairMIECutGPU() void PairMIECutGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp index 7abf78ff30..1f94643e3a 100644 --- a/src/GPU/pair_morse_gpu.cpp +++ b/src/GPU/pair_morse_gpu.cpp @@ -81,8 +81,7 @@ PairMorseGPU::~PairMorseGPU() void PairMorseGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp index b6fada0897..5e90f788bf 100644 --- a/src/GPU/pair_resquared_gpu.cpp +++ b/src/GPU/pair_resquared_gpu.cpp @@ -94,8 +94,7 @@ PairRESquaredGPU::~PairRESquaredGPU() void PairRESquaredGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp index eed1bd5db3..42adb02553 100644 --- a/src/GPU/pair_soft_gpu.cpp +++ b/src/GPU/pair_soft_gpu.cpp @@ -86,8 +86,7 @@ PairSoftGPU::~PairSoftGPU() void PairSoftGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp index 5368bee959..0cc858e57d 100644 --- a/src/GPU/pair_sw_gpu.cpp +++ b/src/GPU/pair_sw_gpu.cpp @@ -93,8 +93,7 @@ PairSWGPU::~PairSWGPU() void PairSWGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp index d0185b85e8..a0b6562e5e 100644 --- a/src/GPU/pair_table_gpu.cpp +++ b/src/GPU/pair_table_gpu.cpp @@ -89,8 +89,7 @@ PairTableGPU::~PairTableGPU() void PairTableGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp index 535b56163e..cd0c5e6693 100644 --- a/src/GPU/pair_tersoff_gpu.cpp +++ b/src/GPU/pair_tersoff_gpu.cpp @@ -97,8 +97,7 @@ PairTersoffGPU::~PairTersoffGPU() void PairTersoffGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp index f8b6c50db5..fd55ddc6e6 100644 --- a/src/GPU/pair_tersoff_mod_gpu.cpp +++ b/src/GPU/pair_tersoff_mod_gpu.cpp @@ -90,8 +90,7 @@ PairTersoffMODGPU::~PairTersoffMODGPU() void PairTersoffMODGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp index b45503d759..d3828962e2 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.cpp +++ b/src/GPU/pair_tersoff_zbl_gpu.cpp @@ -98,8 +98,7 @@ PairTersoffZBLGPU::~PairTersoffZBLGPU() void PairTersoffZBLGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp index 688e3ef4dc..31422b0f4d 100644 --- a/src/GPU/pair_ufm_gpu.cpp +++ b/src/GPU/pair_ufm_gpu.cpp @@ -88,8 +88,7 @@ PairUFMGPU::~PairUFMGPU() void PairUFMGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp index 84936f2c26..b496359b8a 100644 --- a/src/GPU/pair_vashishta_gpu.cpp +++ b/src/GPU/pair_vashishta_gpu.cpp @@ -94,8 +94,7 @@ PairVashishtaGPU::~PairVashishtaGPU() void PairVashishtaGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp index 556dece7f8..3645f392a2 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.cpp +++ b/src/GPU/pair_yukawa_colloid_gpu.cpp @@ -84,8 +84,7 @@ PairYukawaColloidGPU::~PairYukawaColloidGPU() void PairYukawaColloidGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp index 9d3ea6f5a7..90317fea34 100644 --- a/src/GPU/pair_yukawa_gpu.cpp +++ b/src/GPU/pair_yukawa_gpu.cpp @@ -83,8 +83,7 @@ PairYukawaGPU::~PairYukawaGPU() void PairYukawaGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp index c9b8dd75a1..99471cbe90 100644 --- a/src/GPU/pair_zbl_gpu.cpp +++ b/src/GPU/pair_zbl_gpu.cpp @@ -86,8 +86,7 @@ PairZBLGPU::~PairZBLGPU() void PairZBLGPU::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp index 4b460b1280..1bb1a39703 100644 --- a/src/GPU/pppm_gpu.cpp +++ b/src/GPU/pppm_gpu.cpp @@ -199,9 +199,7 @@ void PPPMGPU::compute(int eflag, int vflag) // set energy/virial flags // invoke allocate_peratom() if needed for first time - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = evflag_atom = eflag_global = vflag_global = - eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); // If need per-atom energies/virials, allocate per-atom arrays here // so that particle map on host can be done concurrently with GPU calculations diff --git a/src/GRANULAR/pair_gran_hertz_history.cpp b/src/GRANULAR/pair_gran_hertz_history.cpp index d1f3c7bbe1..728491c17a 100644 --- a/src/GRANULAR/pair_gran_hertz_history.cpp +++ b/src/GRANULAR/pair_gran_hertz_history.cpp @@ -55,8 +55,7 @@ void PairGranHertzHistory::compute(int eflag, int vflag) int *touch,**firsttouch; double *shear,*allshear,**firstshear; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int shearupdate = 1; if (update->setupflag) shearupdate = 0; diff --git a/src/GRANULAR/pair_gran_hooke.cpp b/src/GRANULAR/pair_gran_hooke.cpp index 5244396ead..cfcc2743ba 100644 --- a/src/GRANULAR/pair_gran_hooke.cpp +++ b/src/GRANULAR/pair_gran_hooke.cpp @@ -51,8 +51,7 @@ void PairGranHooke::compute(int eflag, int vflag) double fn,fs,ft,fs1,fs2,fs3; int *ilist,*jlist,*numneigh,**firstneigh; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); // update rigid body info for owned & ghost atoms if using FixRigid masses // body[i] = which body atom I is in, -1 if none diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp index 83f75c221d..cec825316c 100644 --- a/src/GRANULAR/pair_gran_hooke_history.cpp +++ b/src/GRANULAR/pair_gran_hooke_history.cpp @@ -98,8 +98,7 @@ void PairGranHookeHistory::compute(int eflag, int vflag) int *touch,**firsttouch; double *shear,*allshear,**firstshear; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int shearupdate = 1; if (update->setupflag) shearupdate = 0; diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index a4517b848c..84842f87cc 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -191,10 +191,7 @@ void PairKIM::compute(int eflag , int vflag) { int kimerror; - if (eflag || vflag) - ev_setup(eflag,vflag); - else - ev_unset(); + ev_init(eflag,vflag); // grow kim_particleSpecies and kim_particleContributing array if necessary // needs to be atom->nmax in length diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp index ec2955b28d..0f46c958d6 100644 --- a/src/KOKKOS/angle_charmm_kokkos.cpp +++ b/src/KOKKOS/angle_charmm_kokkos.cpp @@ -64,8 +64,7 @@ void AngleCharmmKokkos::compute(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/angle_class2_kokkos.cpp b/src/KOKKOS/angle_class2_kokkos.cpp index fe5b1895fe..836714764d 100644 --- a/src/KOKKOS/angle_class2_kokkos.cpp +++ b/src/KOKKOS/angle_class2_kokkos.cpp @@ -64,8 +64,7 @@ void AngleClass2Kokkos::compute(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/angle_cosine_kokkos.cpp b/src/KOKKOS/angle_cosine_kokkos.cpp index 08faa254f4..4a4866948f 100644 --- a/src/KOKKOS/angle_cosine_kokkos.cpp +++ b/src/KOKKOS/angle_cosine_kokkos.cpp @@ -64,8 +64,7 @@ void AngleCosineKokkos::compute(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp index 8cdab2063a..dbe705800c 100644 --- a/src/KOKKOS/angle_harmonic_kokkos.cpp +++ b/src/KOKKOS/angle_harmonic_kokkos.cpp @@ -64,8 +64,7 @@ void AngleHarmonicKokkos::compute(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/bond_class2_kokkos.cpp b/src/KOKKOS/bond_class2_kokkos.cpp index d84b3d390c..798fb41c92 100644 --- a/src/KOKKOS/bond_class2_kokkos.cpp +++ b/src/KOKKOS/bond_class2_kokkos.cpp @@ -60,8 +60,7 @@ void BondClass2Kokkos::compute(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp index d37943ba82..b5cdc1a05a 100644 --- a/src/KOKKOS/bond_fene_kokkos.cpp +++ b/src/KOKKOS/bond_fene_kokkos.cpp @@ -69,8 +69,7 @@ void BondFENEKokkos::compute(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp index 6cdd4fe856..51a9fa4389 100644 --- a/src/KOKKOS/bond_harmonic_kokkos.cpp +++ b/src/KOKKOS/bond_harmonic_kokkos.cpp @@ -61,8 +61,7 @@ void BondHarmonicKokkos::compute(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp index 3931309dc1..61ddcc425a 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.cpp +++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp @@ -69,8 +69,7 @@ void DihedralCharmmKokkos::compute(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = 0; + ev_init(eflag,vflag,0); // insure pair->ev_tally() will use 1-4 virial contribution diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp index c7db07a6cb..98436bc696 100644 --- a/src/KOKKOS/dihedral_class2_kokkos.cpp +++ b/src/KOKKOS/dihedral_class2_kokkos.cpp @@ -69,8 +69,7 @@ void DihedralClass2Kokkos::compute(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp index 9d01cf1a54..f50dea2c36 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.cpp +++ b/src/KOKKOS/dihedral_opls_kokkos.cpp @@ -69,8 +69,7 @@ void DihedralOPLSKokkos::compute(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/improper_class2_kokkos.cpp b/src/KOKKOS/improper_class2_kokkos.cpp index e3af52b494..ad32e6da4e 100644 --- a/src/KOKKOS/improper_class2_kokkos.cpp +++ b/src/KOKKOS/improper_class2_kokkos.cpp @@ -71,8 +71,7 @@ void ImproperClass2Kokkos::compute(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp index 4d41f3ef48..bb397a2c2f 100644 --- a/src/KOKKOS/improper_harmonic_kokkos.cpp +++ b/src/KOKKOS/improper_harmonic_kokkos.cpp @@ -71,8 +71,7 @@ void ImproperHarmonicKokkos::compute(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp index 18d09965be..57ac3a9c57 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp @@ -92,8 +92,7 @@ void PairBuckCoulCutKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp index 0b44a83ebb..349c4c0601 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp @@ -111,8 +111,7 @@ void PairBuckCoulLongKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp index 999aefe4c3..02c02c986e 100644 --- a/src/KOKKOS/pair_buck_kokkos.cpp +++ b/src/KOKKOS/pair_buck_kokkos.cpp @@ -81,8 +81,7 @@ void PairBuckKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp index 7d29adc625..54ba0b63ce 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp @@ -80,8 +80,7 @@ void PairCoulCutKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp index 3de83b5bc4..8966e30394 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp @@ -87,8 +87,7 @@ void PairCoulDebyeKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp index 7d03ee4968..748fed71a7 100644 --- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp @@ -80,8 +80,7 @@ void PairCoulDSFKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp index 73b9521da0..a21cb050ff 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_coul_long_kokkos.cpp @@ -104,8 +104,7 @@ void PairCoulLongKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp index fe9c581cc1..20391d9530 100644 --- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp @@ -75,8 +75,7 @@ void PairCoulWolfKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index d2fcc81ea4..a44ef1790e 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -165,8 +165,7 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) vflag = vflag_in; if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index 6039282141..b580f00ed0 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -74,8 +74,7 @@ void PairEAMAlloyKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index 81d9ba8326..1b1ec5c31e 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -74,8 +74,7 @@ void PairEAMFSKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index 22383f57c5..d423f2c927 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -68,8 +68,7 @@ void PairEAMKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index df24a5f4c7..fa10c6d30f 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -147,8 +147,7 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) vflag = vflag_in; if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp index 189407b541..068580b525 100644 --- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp +++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp @@ -111,8 +111,7 @@ void PairGranHookeHistoryKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); int shearupdate = 1; if (update->setupflag) shearupdate = 0; diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp index 03ad77c34a..00df4a8f3c 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -78,9 +78,7 @@ void PairHybridKokkos::compute(int eflag, int vflag) if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = eflag_global = vflag_global = - eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); // check if global component of incoming vflag = 2 // if so, reset vflag passed to substyle as if it were 0 diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp index ce7df2bec1..510740112a 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp @@ -112,8 +112,7 @@ void PairLJCharmmCoulCharmmImplicitKokkos::compute(int eflag_in, int if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp index b31282e595..51c96354f9 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp @@ -112,8 +112,7 @@ void PairLJCharmmCoulCharmmKokkos::compute(int eflag_in, int vflag_i if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp index 5d8a202aa4..22faa98935 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp @@ -112,8 +112,7 @@ void PairLJCharmmCoulLongKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp index 6eb3028101..60d480188b 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp @@ -89,8 +89,7 @@ void PairLJClass2CoulCutKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp index a388694876..4c8aea8e92 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp @@ -97,8 +97,7 @@ void PairLJClass2CoulLongKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp index 33d1477443..dd42baa4e0 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp @@ -89,8 +89,7 @@ void PairLJClass2Kokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp index 6001fabbed..cb5ab96871 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp @@ -89,8 +89,7 @@ void PairLJCutCoulCutKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp index 10923bc5da..800092a09b 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp @@ -93,8 +93,7 @@ void PairLJCutCoulDebyeKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp index 47aa2ea7cc..f793485b47 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp @@ -101,8 +101,7 @@ void PairLJCutCoulDSFKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp index fa36cb1866..02150586f4 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp @@ -101,8 +101,7 @@ void PairLJCutCoulLongKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp index 9b0ff902af..4ba8c00f88 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp @@ -89,8 +89,7 @@ void PairLJCutKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp index 3b8b9343d8..5ea6c9e438 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.cpp +++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp @@ -88,8 +88,7 @@ void PairLJExpandKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp index d06ad9b44e..2421d059da 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp @@ -103,8 +103,7 @@ void PairLJGromacsCoulGromacsKokkos::compute(int eflag_in, int vflag if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp index d447846333..09a0261ae1 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp @@ -100,8 +100,7 @@ void PairLJGromacsKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp index 990e464341..c2375fa7a8 100644 --- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp +++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp @@ -88,8 +88,7 @@ void PairLJSDKKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp index ab5eb817a1..b308330ead 100644 --- a/src/KOKKOS/pair_morse_kokkos.cpp +++ b/src/KOKKOS/pair_morse_kokkos.cpp @@ -93,8 +93,7 @@ void PairMorseKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 5f19d73dfa..7d17ac3f43 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -148,8 +148,7 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in vflag = vflag_in; if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp index 56d2ebd8aa..c6ee50c6ac 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.cpp +++ b/src/KOKKOS/pair_reaxc_kokkos.cpp @@ -677,8 +677,7 @@ void PairReaxCKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); atomKK->sync(execution_space,datamask_read); k_params_sing.template sync(); diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index 998e75fabe..569783f926 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -137,8 +137,7 @@ void PairSNAPKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp index 24022475ab..da4737a2c1 100644 --- a/src/KOKKOS/pair_sw_kokkos.cpp +++ b/src/KOKKOS/pair_sw_kokkos.cpp @@ -80,8 +80,7 @@ void PairSWKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp index 9522e94706..737d600d1e 100644 --- a/src/KOKKOS/pair_table_kokkos.cpp +++ b/src/KOKKOS/pair_table_kokkos.cpp @@ -86,8 +86,7 @@ void PairTableKokkos::compute_style(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 376984afa2..ec7a2ffb94 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -619,8 +619,7 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); if (eflag_atom) { memoryKK->destroy_kokkos(k_eatom,eatom); diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp index a6668ca064..9252e3de52 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_kokkos.cpp @@ -164,8 +164,7 @@ void PairTersoffKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp index 303d2bdfda..585074b128 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp @@ -164,8 +164,7 @@ void PairTersoffMODKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp index ad4a2d444e..e1e2211ab5 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp @@ -178,8 +178,7 @@ void PairTersoffZBLKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp index 78ab8bfc85..4a1f291b17 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.cpp +++ b/src/KOKKOS/pair_vashishta_kokkos.cpp @@ -79,8 +79,7 @@ void PairVashishtaKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp index 951613a33e..27e18533a2 100644 --- a/src/KOKKOS/pair_yukawa_kokkos.cpp +++ b/src/KOKKOS/pair_yukawa_kokkos.cpp @@ -177,8 +177,7 @@ void PairYukawaKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp index bcf33b405d..06c84e5189 100644 --- a/src/KOKKOS/pair_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_zbl_kokkos.cpp @@ -129,8 +129,7 @@ void PairZBLKokkos::compute(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index bcac29ba9b..c233ca6264 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -615,8 +615,7 @@ void PPPMKokkos::compute(int eflag, int vflag) // set energy/virial flags // invoke allocate_peratom() if needed for first time - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = evflag_atom = eflag_global = vflag_global = + ev_init(eflag,vflag,0); eflag_atom = vflag_atom = 0; // reallocate per-atom arrays if necessary diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp index 283c672bad..ccbb3ed708 100644 --- a/src/KSPACE/ewald.cpp +++ b/src/KSPACE/ewald.cpp @@ -365,9 +365,7 @@ void Ewald::compute(int eflag, int vflag) // set energy/virial flags - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = evflag_atom = eflag_global = vflag_global = - eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); // if atom count has changed, update qsum and qsqsum diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp index 4cbdf7b9cb..0603d68eb2 100644 --- a/src/KSPACE/ewald_disp.cpp +++ b/src/KSPACE/ewald_disp.cpp @@ -688,8 +688,7 @@ void EwaldDisp::compute(int eflag, int vflag) // set energy/virial flags // invoke allocate_peratom() if needed for first time - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); if (!peratom_allocate_flag && (eflag_atom || vflag_atom)) { allocate_peratom(); diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp index d8964ffa67..d7cc3f6876 100644 --- a/src/KSPACE/msm.cpp +++ b/src/KSPACE/msm.cpp @@ -454,9 +454,7 @@ void MSM::compute(int eflag, int vflag) // set energy/virial flags - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = evflag_atom = eflag_global = vflag_global = - eflag_atom = vflag_atom = eflag_either = vflag_either = 0; + ev_init(eflag,vflag); if (scalar_pressure_flag && vflag_either) { if (vflag_atom) diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp index 55435e5a6e..c7896db50c 100644 --- a/src/KSPACE/msm_cg.cpp +++ b/src/KSPACE/msm_cg.cpp @@ -90,9 +90,7 @@ void MSMCG::compute(int eflag, int vflag) // set energy/virial flags - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = evflag_atom = eflag_global = vflag_global = - eflag_atom = vflag_atom = eflag_either = vflag_either = 0; + ev_init(eflag,vflag); // invoke allocate_peratom() if needed for first time diff --git a/src/KSPACE/pair_born_coul_long.cpp b/src/KSPACE/pair_born_coul_long.cpp index d55a5a3afe..f12f5779d9 100644 --- a/src/KSPACE/pair_born_coul_long.cpp +++ b/src/KSPACE/pair_born_coul_long.cpp @@ -87,8 +87,7 @@ void PairBornCoulLong::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/KSPACE/pair_born_coul_msm.cpp b/src/KSPACE/pair_born_coul_msm.cpp index 775d26df95..eaa1c116c1 100644 --- a/src/KSPACE/pair_born_coul_msm.cpp +++ b/src/KSPACE/pair_born_coul_msm.cpp @@ -82,8 +82,7 @@ void PairBornCoulMSM::compute(int eflag, int vflag) } evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp index a37e4ab4e9..0d24ff2497 100644 --- a/src/KSPACE/pair_buck_coul_long.cpp +++ b/src/KSPACE/pair_buck_coul_long.cpp @@ -82,8 +82,7 @@ void PairBuckCoulLong::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/KSPACE/pair_buck_coul_msm.cpp b/src/KSPACE/pair_buck_coul_msm.cpp index fc72f1a4d6..257d1b661f 100644 --- a/src/KSPACE/pair_buck_coul_msm.cpp +++ b/src/KSPACE/pair_buck_coul_msm.cpp @@ -79,8 +79,7 @@ void PairBuckCoulMSM::compute(int eflag, int vflag) } evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp index d5bb7b6c5b..c7a4a4b2f6 100644 --- a/src/KSPACE/pair_buck_long_coul_long.cpp +++ b/src/KSPACE/pair_buck_long_coul_long.cpp @@ -445,8 +445,7 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag) double evdwl,ecoul,fpair; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x, *x0 = x[0]; double **f = atom->f, *f0 = f[0], *fi = f0; @@ -785,8 +784,7 @@ void PairBuckLongCoulLong::compute_outer(int eflag, int vflag) { double evdwl,ecoul,fpair,fvirial; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x, *x0 = x[0]; double **f = atom->f, *f0 = f[0], *fi = f0; diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp index 8db5979b39..7d519eee0a 100644 --- a/src/KSPACE/pair_coul_long.cpp +++ b/src/KSPACE/pair_coul_long.cpp @@ -79,8 +79,7 @@ void PairCoulLong::compute(int eflag, int vflag) double rsq; ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/KSPACE/pair_coul_msm.cpp b/src/KSPACE/pair_coul_msm.cpp index ab59dfa4c1..960505142c 100644 --- a/src/KSPACE/pair_coul_msm.cpp +++ b/src/KSPACE/pair_coul_msm.cpp @@ -67,8 +67,7 @@ void PairCoulMSM::compute(int eflag, int vflag) } ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp index 749d9657aa..df2b943af2 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp @@ -96,8 +96,7 @@ void PairLJCharmmCoulLong::compute(int eflag, int vflag) double rsq; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; @@ -404,8 +403,7 @@ void PairLJCharmmCoulLong::compute_outer(int eflag, int vflag) double rsq; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.cpp b/src/KSPACE/pair_lj_charmm_coul_msm.cpp index aecadcf127..72a8e340bc 100644 --- a/src/KSPACE/pair_lj_charmm_coul_msm.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_msm.cpp @@ -87,8 +87,7 @@ void PairLJCharmmCoulMSM::compute(int eflag, int vflag) } evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; @@ -265,8 +264,7 @@ void PairLJCharmmCoulMSM::compute_outer(int eflag, int vflag) "for rRESPA with kspace_style MSM"); evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp index 614980117e..0057197064 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp @@ -121,8 +121,7 @@ void PairLJCharmmfswCoulLong::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; @@ -452,8 +451,7 @@ void PairLJCharmmfswCoulLong::compute_outer(int eflag, int vflag) double rsq; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp index c9530fe157..fde7fa8e35 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long.cpp @@ -90,8 +90,7 @@ void PairLJCutCoulLong::compute(int eflag, int vflag) double rsq; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; @@ -397,8 +396,7 @@ void PairLJCutCoulLong::compute_outer(int eflag, int vflag) double rsq; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/KSPACE/pair_lj_cut_coul_msm.cpp b/src/KSPACE/pair_lj_cut_coul_msm.cpp index 78c364bd6a..c2e566a117 100644 --- a/src/KSPACE/pair_lj_cut_coul_msm.cpp +++ b/src/KSPACE/pair_lj_cut_coul_msm.cpp @@ -87,8 +87,7 @@ void PairLJCutCoulMSM::compute(int eflag, int vflag) } evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; @@ -252,8 +251,7 @@ void PairLJCutCoulMSM::compute_outer(int eflag, int vflag) "for rRESPA with kspace_style MSM"); evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp index d622a83b39..f5889fd520 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp @@ -94,8 +94,7 @@ void PairLJCutTIP4PLong::compute(int eflag, int vflag) double rsq; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); // reallocate hneigh & newsite if necessary // initialize hneigh[0] to -1 on steps when reneighboring occurred diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp index 2de527ab39..493866a895 100644 --- a/src/KSPACE/pair_lj_long_coul_long.cpp +++ b/src/KSPACE/pair_lj_long_coul_long.cpp @@ -441,8 +441,7 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) { double evdwl,ecoul,fpair; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x, *x0 = x[0]; double **f = atom->f, *f0 = f[0], *fi = f0; @@ -778,8 +777,7 @@ void PairLJLongCoulLong::compute_outer(int eflag, int vflag) { double evdwl,ecoul,fvirial,fpair; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x, *x0 = x[0]; double **f = atom->f, *f0 = f[0], *fi = f0; diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp index a571e30fc3..3137b9d79a 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp @@ -92,8 +92,7 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag) double rsq; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); // reallocate hneigh & newsite if necessary // initialize hneigh[0] to -1 on steps when reneighboring occurred @@ -1004,8 +1003,7 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag) int respa_flag; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); // reallocate hneigh & newsite if necessary // initialize hneigh[0] to -1 on steps when reneighboring occurred diff --git a/src/KSPACE/pair_tip4p_long.cpp b/src/KSPACE/pair_tip4p_long.cpp index ac428d483a..9419fdf196 100644 --- a/src/KSPACE/pair_tip4p_long.cpp +++ b/src/KSPACE/pair_tip4p_long.cpp @@ -90,8 +90,7 @@ void PairTIP4PLong::compute(int eflag, int vflag) double rsq; ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); // reallocate hneigh & newsite if necessary // initialize hneigh[0] to -1 on steps when reneighboring occurred diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index 8fd74d00dc..773305bb5e 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -630,9 +630,7 @@ void PPPM::compute(int eflag, int vflag) // set energy/virial flags // invoke allocate_peratom() if needed for first time - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = evflag_atom = eflag_global = vflag_global = - eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); if (evflag_atom && !peratom_allocate_flag) { allocate_peratom(); diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp index fa73588363..3285dba21c 100644 --- a/src/KSPACE/pppm_cg.cpp +++ b/src/KSPACE/pppm_cg.cpp @@ -88,9 +88,7 @@ void PPPMCG::compute(int eflag, int vflag) // set energy/virial flags // invoke allocate_peratom() if needed for first time - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = evflag_atom = eflag_global = vflag_global = - eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); if (evflag_atom && !peratom_allocate_flag) { allocate_peratom(); diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index 687ea0b3f9..45dce0895b 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -928,9 +928,7 @@ void PPPMDisp::compute(int eflag, int vflag) int i; // convert atoms from box to lamda coords - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = evflag_atom = eflag_global = vflag_global = - eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); if (evflag_atom && !peratom_allocate_flag) { allocate_peratom(); diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp index ca369cf260..a5ed6de626 100644 --- a/src/KSPACE/pppm_stagger.cpp +++ b/src/KSPACE/pppm_stagger.cpp @@ -124,9 +124,7 @@ void PPPMStagger::compute(int eflag, int vflag) // set energy/virial flags // invoke allocate_peratom() if needed for first time - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = evflag_atom = eflag_global = vflag_global = - eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); if (evflag_atom && !peratom_allocate_flag) { allocate_peratom(); diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp index d1a96d32c6..645b298e09 100644 --- a/src/LATTE/fix_latte.cpp +++ b/src/LATTE/fix_latte.cpp @@ -239,8 +239,7 @@ void FixLatte::pre_reverse(int eflag, int /*vflag*/) void FixLatte::post_force(int vflag) { int eflag = eflag_caller; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); // compute Coulombic potential = pe[i]/q[i] // invoke compute pe/atom diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp index 4fd19a36c4..68511b8709 100644 --- a/src/MANYBODY/pair_adp.cpp +++ b/src/MANYBODY/pair_adp.cpp @@ -133,8 +133,7 @@ void PairADP::compute(int eflag, int vflag) double sumlamxx,sumlamyy,sumlamzz,sumlamyz,sumlamxz,sumlamxy; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); // grow local arrays if necessary // need to be atom->nmax in length diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index f8221e6381..4502bd9a82 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -108,8 +108,7 @@ PairAIREBO::~PairAIREBO() void PairAIREBO::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = vflag_atom = 0; + ev_init(eflag,vflag); pvector[0] = pvector[1] = pvector[2] = 0.0; REBO_neigh(); diff --git a/src/MANYBODY/pair_atm.cpp b/src/MANYBODY/pair_atm.cpp index e3be72443e..c157e0763c 100644 --- a/src/MANYBODY/pair_atm.cpp +++ b/src/MANYBODY/pair_atm.cpp @@ -82,8 +82,7 @@ void PairATM::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index 6540dedf98..ac157e071c 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -297,8 +297,7 @@ void PairBOP::compute(int eflag, int vflag) ilist = list->ilist; firstneigh = list->firstneigh; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); // BOP Neighbor lists must be updated every timestep maxnall=nall; diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp index 85ea4812bf..980aa84b2a 100644 --- a/src/MANYBODY/pair_comb.cpp +++ b/src/MANYBODY/pair_comb.cpp @@ -144,8 +144,7 @@ void PairComb::compute(int eflag, int vflag) int sht_jnum, *sht_jlist, nj; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = vflag_atom = 0; + ev_init(eflag,vflag); // Build short range neighbor list diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp index d82f6dfed0..097f235ff2 100644 --- a/src/MANYBODY/pair_comb3.cpp +++ b/src/MANYBODY/pair_comb3.cpp @@ -987,8 +987,7 @@ void PairComb3::compute(int eflag, int vflag) evdwl = eng_tmp = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = vflag_atom = 0; + ev_init(eflag,vflag); // Build short range neighbor list Short_neigh(); diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index f4b4901075..b7957349b6 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -142,8 +142,7 @@ void PairEAM::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + ev_init(eflag,vflag); // grow energy and fp arrays if necessary // need to be atom->nmax in length diff --git a/src/MANYBODY/pair_eam_cd.cpp b/src/MANYBODY/pair_eam_cd.cpp index 8db1b6dd9a..c111c6d950 100644 --- a/src/MANYBODY/pair_eam_cd.cpp +++ b/src/MANYBODY/pair_eam_cd.cpp @@ -73,8 +73,7 @@ void PairEAMCD::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + ev_init(eflag,vflag); // Grow per-atom arrays if necessary diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp index b0fa1b1eef..f1c028ef38 100644 --- a/src/MANYBODY/pair_eim.cpp +++ b/src/MANYBODY/pair_eim.cpp @@ -113,8 +113,7 @@ void PairEIM::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + ev_init(eflag,vflag); // grow energy array if necessary diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp index 7649090a99..e4b74f7a29 100644 --- a/src/MANYBODY/pair_gw.cpp +++ b/src/MANYBODY/pair_gw.cpp @@ -87,8 +87,7 @@ void PairGW::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = vflag_atom = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp index 0c8b3ef2a6..05cdea8055 100644 --- a/src/MANYBODY/pair_lcbop.cpp +++ b/src/MANYBODY/pair_lcbop.cpp @@ -87,8 +87,7 @@ PairLCBOP::~PairLCBOP() void PairLCBOP::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = vflag_atom = 0; + ev_init(eflag,vflag); SR_neigh(); FSR(eflag,vflag); diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp index ce449e4890..a61b403459 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.cpp +++ b/src/MANYBODY/pair_nb3b_harmonic.cpp @@ -87,8 +87,7 @@ void PairNb3bHarmonic::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp index 41c5892d4e..d3aca4e889 100644 --- a/src/MANYBODY/pair_polymorphic.cpp +++ b/src/MANYBODY/pair_polymorphic.cpp @@ -117,8 +117,7 @@ void PairPolymorphic::compute(int eflag, int vflag) double emb; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = vflag_atom = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp index 91e11b3d26..5a148fb152 100644 --- a/src/MANYBODY/pair_sw.cpp +++ b/src/MANYBODY/pair_sw.cpp @@ -91,8 +91,7 @@ void PairSW::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index 54101aef9e..213b1037bb 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -93,8 +93,7 @@ void PairTersoff::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = vflag_atom = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp index b4c3086ca8..3d4b1d900e 100644 --- a/src/MANYBODY/pair_vashishta.cpp +++ b/src/MANYBODY/pair_vashishta.cpp @@ -93,8 +93,7 @@ void PairVashishta::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MANYBODY/pair_vashishta_table.cpp b/src/MANYBODY/pair_vashishta_table.cpp index 1055db99fa..d4eaa59f1a 100644 --- a/src/MANYBODY/pair_vashishta_table.cpp +++ b/src/MANYBODY/pair_vashishta_table.cpp @@ -64,8 +64,7 @@ void PairVashishtaTable::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MISC/pair_nm_cut.cpp b/src/MISC/pair_nm_cut.cpp index 4b1611b137..124832b63e 100644 --- a/src/MISC/pair_nm_cut.cpp +++ b/src/MISC/pair_nm_cut.cpp @@ -70,8 +70,7 @@ void PairNMCut::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MISC/pair_nm_cut_coul_cut.cpp b/src/MISC/pair_nm_cut_coul_cut.cpp index 999fab1d6e..6a09d579b7 100644 --- a/src/MISC/pair_nm_cut_coul_cut.cpp +++ b/src/MISC/pair_nm_cut_coul_cut.cpp @@ -74,8 +74,7 @@ void PairNMCutCoulCut::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MISC/pair_nm_cut_coul_long.cpp b/src/MISC/pair_nm_cut_coul_long.cpp index fb82436dba..af21f02881 100644 --- a/src/MISC/pair_nm_cut_coul_long.cpp +++ b/src/MISC/pair_nm_cut_coul_long.cpp @@ -90,8 +90,7 @@ void PairNMCutCoulLong::compute(int eflag, int vflag) double rsq; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/angle_charmm.cpp b/src/MOLECULE/angle_charmm.cpp index 3608601c1f..efd1c682f7 100644 --- a/src/MOLECULE/angle_charmm.cpp +++ b/src/MOLECULE/angle_charmm.cpp @@ -61,8 +61,7 @@ void AngleCharmm::compute(int eflag, int vflag) double delxUB,delyUB,delzUB,rsqUB,rUB,dr,rk,forceUB; eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/angle_cosine.cpp b/src/MOLECULE/angle_cosine.cpp index 18763e1b76..6e1b9fa2fb 100644 --- a/src/MOLECULE/angle_cosine.cpp +++ b/src/MOLECULE/angle_cosine.cpp @@ -52,8 +52,7 @@ void AngleCosine::compute(int eflag, int vflag) double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/angle_cosine_delta.cpp b/src/MOLECULE/angle_cosine_delta.cpp index 6f4f5c20d7..eca10970f2 100644 --- a/src/MOLECULE/angle_cosine_delta.cpp +++ b/src/MOLECULE/angle_cosine_delta.cpp @@ -44,8 +44,7 @@ void AngleCosineDelta::compute(int eflag, int vflag) double rsq1,rsq2,r1,r2,c,a,cot,a11,a12,a22,b11,b12,b22,c0,s0,s; eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/angle_cosine_periodic.cpp b/src/MOLECULE/angle_cosine_periodic.cpp index e8dd970b3b..cb0a26871a 100644 --- a/src/MOLECULE/angle_cosine_periodic.cpp +++ b/src/MOLECULE/angle_cosine_periodic.cpp @@ -61,8 +61,7 @@ void AngleCosinePeriodic::compute(int eflag, int vflag) double tn,tn_1,tn_2,un,un_1,un_2; eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/angle_cosine_squared.cpp b/src/MOLECULE/angle_cosine_squared.cpp index c83ba90a60..28d63344a4 100644 --- a/src/MOLECULE/angle_cosine_squared.cpp +++ b/src/MOLECULE/angle_cosine_squared.cpp @@ -62,8 +62,7 @@ void AngleCosineSquared::compute(int eflag, int vflag) double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp index d28afd76d6..48b493d9b2 100644 --- a/src/MOLECULE/angle_harmonic.cpp +++ b/src/MOLECULE/angle_harmonic.cpp @@ -58,8 +58,7 @@ void AngleHarmonic::compute(int eflag, int vflag) double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp index 6c1af54dcf..7dd56ffb76 100644 --- a/src/MOLECULE/angle_table.cpp +++ b/src/MOLECULE/angle_table.cpp @@ -72,8 +72,7 @@ void AngleTable::compute(int eflag, int vflag) double theta,u,mdu; //mdu: minus du, -du/dx=f eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp index 671290b0ad..c023a7e81e 100644 --- a/src/MOLECULE/bond_fene.cpp +++ b/src/MOLECULE/bond_fene.cpp @@ -54,8 +54,7 @@ void BondFENE::compute(int eflag, int vflag) double rsq,r0sq,rlogarg,sr2,sr6; ebond = sr6 = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/bond_fene_expand.cpp b/src/MOLECULE/bond_fene_expand.cpp index 3e191683fb..b1bfdc6a1b 100644 --- a/src/MOLECULE/bond_fene_expand.cpp +++ b/src/MOLECULE/bond_fene_expand.cpp @@ -56,8 +56,7 @@ void BondFENEExpand::compute(int eflag, int vflag) double r,rshift,rshiftsq; ebond = sr6 = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp index 57091903af..f65adeb2cb 100644 --- a/src/MOLECULE/bond_gromos.cpp +++ b/src/MOLECULE/bond_gromos.cpp @@ -55,8 +55,7 @@ void BondGromos::compute(int eflag, int vflag) double delx,dely,delz,ebond,fbond; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp index fb4581d0d6..cb8434ce6e 100644 --- a/src/MOLECULE/bond_harmonic.cpp +++ b/src/MOLECULE/bond_harmonic.cpp @@ -52,8 +52,7 @@ void BondHarmonic::compute(int eflag, int vflag) double rsq,r,dr,rk; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/bond_morse.cpp b/src/MOLECULE/bond_morse.cpp index 06af28f2b0..91dd2dbc49 100644 --- a/src/MOLECULE/bond_morse.cpp +++ b/src/MOLECULE/bond_morse.cpp @@ -53,8 +53,7 @@ void BondMorse::compute(int eflag, int vflag) double rsq,r,dr,ralpha; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/bond_nonlinear.cpp b/src/MOLECULE/bond_nonlinear.cpp index 645b081779..9999ead47f 100644 --- a/src/MOLECULE/bond_nonlinear.cpp +++ b/src/MOLECULE/bond_nonlinear.cpp @@ -49,8 +49,7 @@ void BondNonlinear::compute(int eflag, int vflag) double rsq,r,dr,drsq,lamdasq,denom,denomsq; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp index f200030d6c..895202ff00 100644 --- a/src/MOLECULE/bond_quartic.cpp +++ b/src/MOLECULE/bond_quartic.cpp @@ -60,8 +60,7 @@ void BondQuartic::compute(int eflag, int vflag) double r,rsq,dr,r2,ra,rb,sr2,sr6; ebond = evdwl = sr6 = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); // insure pair->ev_tally() will use 1-4 virial contribution diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index c75779922a..94e843eb65 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -68,8 +68,7 @@ void BondTable::compute(int eflag, int vflag) double u,mdu; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp index 2372fae38b..68c62eb4fd 100644 --- a/src/MOLECULE/dihedral_charmm.cpp +++ b/src/MOLECULE/dihedral_charmm.cpp @@ -76,8 +76,7 @@ void DihedralCharmm::compute(int eflag, int vflag) double forcecoul,forcelj,fpair,ecoul,evdwl; edihedral = evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); // insure pair->ev_tally() will use 1-4 virial contribution diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp index 99a5333620..f65d01e9ed 100644 --- a/src/MOLECULE/dihedral_charmmfsw.cpp +++ b/src/MOLECULE/dihedral_charmmfsw.cpp @@ -79,8 +79,7 @@ void DihedralCharmmfsw::compute(int eflag, int vflag) double forcecoul,forcelj,fpair,ecoul,evdwl; edihedral = evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); // insure pair->ev_tally() will use 1-4 virial contribution diff --git a/src/MOLECULE/dihedral_harmonic.cpp b/src/MOLECULE/dihedral_harmonic.cpp index cb122f4bc2..ddb94dc571 100644 --- a/src/MOLECULE/dihedral_harmonic.cpp +++ b/src/MOLECULE/dihedral_harmonic.cpp @@ -67,8 +67,7 @@ void DihedralHarmonic::compute(int eflag, int vflag) double c,s,p,sx2,sy2,sz2; edihedral = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/dihedral_helix.cpp b/src/MOLECULE/dihedral_helix.cpp index 0998d654af..d19731c097 100644 --- a/src/MOLECULE/dihedral_helix.cpp +++ b/src/MOLECULE/dihedral_helix.cpp @@ -70,8 +70,7 @@ void DihedralHelix::compute(int eflag, int vflag) double s2,cx,cy,cz,cmag,dx,phi,si,siinv,sin2; edihedral = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/dihedral_multi_harmonic.cpp b/src/MOLECULE/dihedral_multi_harmonic.cpp index 09c90f8d81..04e7bbb627 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.cpp +++ b/src/MOLECULE/dihedral_multi_harmonic.cpp @@ -67,8 +67,7 @@ void DihedralMultiHarmonic::compute(int eflag, int vflag) double s2,sin2; edihedral = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/dihedral_opls.cpp b/src/MOLECULE/dihedral_opls.cpp index b5103413b2..293245e411 100644 --- a/src/MOLECULE/dihedral_opls.cpp +++ b/src/MOLECULE/dihedral_opls.cpp @@ -67,8 +67,7 @@ void DihedralOPLS::compute(int eflag, int vflag) double s2,cx,cy,cz,cmag,dx,phi,si,siinv,sin2; edihedral = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp index ec2588e61b..3395c7ef14 100644 --- a/src/MOLECULE/fix_cmap.cpp +++ b/src/MOLECULE/fix_cmap.cpp @@ -341,8 +341,7 @@ void FixCMAP::post_force(int vflag) ecmap = 0.0; int eflag = eflag_caller; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); for (n = 0; n < ncrosstermlist; n++) { i1 = crosstermlist[n][0]; diff --git a/src/MOLECULE/improper_cvff.cpp b/src/MOLECULE/improper_cvff.cpp index 641eea74a8..01e9729e80 100644 --- a/src/MOLECULE/improper_cvff.cpp +++ b/src/MOLECULE/improper_cvff.cpp @@ -61,8 +61,7 @@ void ImproperCvff::compute(int eflag, int vflag) double a33,a12,a13,a23,sx2,sy2,sz2; eimproper = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/improper_harmonic.cpp b/src/MOLECULE/improper_harmonic.cpp index 091bd46316..c5421fffdb 100644 --- a/src/MOLECULE/improper_harmonic.cpp +++ b/src/MOLECULE/improper_harmonic.cpp @@ -61,8 +61,7 @@ void ImproperHarmonic::compute(int eflag, int vflag) double sx2,sy2,sz2; eimproper = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/improper_umbrella.cpp b/src/MOLECULE/improper_umbrella.cpp index 8ed3d3a84c..3de46df0f3 100644 --- a/src/MOLECULE/improper_umbrella.cpp +++ b/src/MOLECULE/improper_umbrella.cpp @@ -65,8 +65,7 @@ void ImproperUmbrella::compute(int eflag, int vflag) double ax,ay,az,ra2,rh2,ra,rh,rar,rhr,arx,ary,arz,hrx,hry,hrz; eimproper = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp index c0c885d4d4..ddc1110081 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp @@ -91,8 +91,7 @@ void PairHbondDreidingLJ::compute(int eflag, int vflag) tagint *klist; evdwl = ehbond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.cpp b/src/MOLECULE/pair_hbond_dreiding_morse.cpp index f464d2c621..055f0ed46b 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_morse.cpp @@ -61,8 +61,7 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag) tagint *klist; evdwl = ehbond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp index 688c675815..98e272d99a 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp @@ -75,8 +75,7 @@ void PairLJCharmmCoulCharmm::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp index 6c083a49b0..d68d5e8f6d 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp @@ -39,8 +39,7 @@ void PairLJCharmmCoulCharmmImplicit::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp index 4b9147c169..7ce2417716 100644 --- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp +++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp @@ -103,8 +103,7 @@ void PairLJCharmmfswCoulCharmmfsh::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp index 92dead8435..2b3d2c60f5 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp @@ -91,8 +91,7 @@ void PairLJCutTIP4PCut::compute(int eflag, int vflag) double *x1,*x2,*xH1,*xH2; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); // reallocate hneigh & newsite if necessary // initialize hneigh[0] to -1 on steps when reneighboring occurred diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp index 79dd79b180..e6fb9aab99 100644 --- a/src/MOLECULE/pair_tip4p_cut.cpp +++ b/src/MOLECULE/pair_tip4p_cut.cpp @@ -79,8 +79,7 @@ void PairTIP4PCut::compute(int eflag, int vflag) double *x1,*x2,*xH1,*xH2; ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); // reallocate hneigh & newsite if necessary // initialize hneigh[0] to -1 on steps when reneighboring occurred diff --git a/src/OPT/pair_eam_opt.cpp b/src/OPT/pair_eam_opt.cpp index 5345d7f8d6..fc2b6731ee 100644 --- a/src/OPT/pair_eam_opt.cpp +++ b/src/OPT/pair_eam_opt.cpp @@ -38,8 +38,7 @@ PairEAMOpt::PairEAMOpt(LAMMPS *lmp) : PairEAM(lmp) {} void PairEAMOpt::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + ev_init(eflag,vflag); if (evflag) { if (eflag) { diff --git a/src/OPT/pair_lj_charmm_coul_long_opt.cpp b/src/OPT/pair_lj_charmm_coul_long_opt.cpp index 43f4ba7f5a..d80d3d1ec4 100644 --- a/src/OPT/pair_lj_charmm_coul_long_opt.cpp +++ b/src/OPT/pair_lj_charmm_coul_long_opt.cpp @@ -44,8 +44,7 @@ PairLJCharmmCoulLongOpt::PairLJCharmmCoulLongOpt(LAMMPS *lmp) : void PairLJCharmmCoulLongOpt::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); if (evflag) { if (eflag) { diff --git a/src/OPT/pair_lj_cut_coul_long_opt.cpp b/src/OPT/pair_lj_cut_coul_long_opt.cpp index 98683a67a4..a25010cf1f 100644 --- a/src/OPT/pair_lj_cut_coul_long_opt.cpp +++ b/src/OPT/pair_lj_cut_coul_long_opt.cpp @@ -38,8 +38,7 @@ PairLJCutCoulLongOpt::PairLJCutCoulLongOpt(LAMMPS *lmp) : PairLJCutCoulLong(lmp) void PairLJCutCoulLongOpt::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); if (!ncoultablebits) { if (evflag) { diff --git a/src/OPT/pair_lj_cut_opt.cpp b/src/OPT/pair_lj_cut_opt.cpp index ed35178c1f..c6684461be 100644 --- a/src/OPT/pair_lj_cut_opt.cpp +++ b/src/OPT/pair_lj_cut_opt.cpp @@ -34,8 +34,7 @@ PairLJCutOpt::PairLJCutOpt(LAMMPS *lmp) : PairLJCut(lmp) {} void PairLJCutOpt::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); if (evflag) { if (eflag) { diff --git a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp index 4842cc4fc0..92facca43e 100644 --- a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp +++ b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp @@ -53,8 +53,7 @@ PairLJCutTIP4PLongOpt::PairLJCutTIP4PLongOpt(LAMMPS *lmp) : void PairLJCutTIP4PLongOpt::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nlocal = atom->nlocal; const int nall = nlocal + atom->nghost; diff --git a/src/OPT/pair_lj_long_coul_long_opt.cpp b/src/OPT/pair_lj_long_coul_long_opt.cpp index 6bd1e8cb96..243b64391f 100644 --- a/src/OPT/pair_lj_long_coul_long_opt.cpp +++ b/src/OPT/pair_lj_long_coul_long_opt.cpp @@ -44,8 +44,7 @@ PairLJLongCoulLongOpt::PairLJLongCoulLongOpt(LAMMPS *lmp) : PairLJLongCoulLong(l void PairLJLongCoulLongOpt::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int order1 = ewald_order&(1<<1), order6 = ewald_order&(1<<6); if (order6) { @@ -290,8 +289,7 @@ void PairLJLongCoulLongOpt::compute(int eflag, int vflag) void PairLJLongCoulLongOpt::compute_outer(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int order1 = ewald_order&(1<<1), order6 = ewald_order&(1<<6); if (order6) { diff --git a/src/OPT/pair_morse_opt.cpp b/src/OPT/pair_morse_opt.cpp index 6299136f46..c9c6bba355 100644 --- a/src/OPT/pair_morse_opt.cpp +++ b/src/OPT/pair_morse_opt.cpp @@ -35,8 +35,7 @@ PairMorseOpt::PairMorseOpt(LAMMPS *lmp) : PairMorse(lmp) {} void PairMorseOpt::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); if (evflag) { if (eflag) { diff --git a/src/OPT/pair_ufm_opt.cpp b/src/OPT/pair_ufm_opt.cpp index 85c76d624d..f463dac3f1 100644 --- a/src/OPT/pair_ufm_opt.cpp +++ b/src/OPT/pair_ufm_opt.cpp @@ -34,8 +34,7 @@ PairUFMOpt::PairUFMOpt(LAMMPS *lmp) : PairUFM(lmp) {} void PairUFMOpt::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); if (evflag) { if (eflag) { diff --git a/src/PERI/pair_peri_eps.cpp b/src/PERI/pair_peri_eps.cpp index 76267426c6..c00495ba4d 100644 --- a/src/PERI/pair_peri_eps.cpp +++ b/src/PERI/pair_peri_eps.cpp @@ -96,8 +96,7 @@ void PairPeriEPS::compute(int eflag, int vflag) double d_ij,delta,stretch; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + ev_init(eflag,vflag); double **f = atom->f; double **x = atom->x; diff --git a/src/PERI/pair_peri_lps.cpp b/src/PERI/pair_peri_lps.cpp index 383b91c6f5..f0418c8c8d 100644 --- a/src/PERI/pair_peri_lps.cpp +++ b/src/PERI/pair_peri_lps.cpp @@ -93,8 +93,7 @@ void PairPeriLPS::compute(int eflag, int vflag) double d_ij,delta,stretch; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + ev_init(eflag,vflag); double **f = atom->f; double **x = atom->x; diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp index 772e47f2d6..ad2f3fb7c7 100644 --- a/src/PERI/pair_peri_pmb.cpp +++ b/src/PERI/pair_peri_pmb.cpp @@ -84,8 +84,7 @@ void PairPeriPMB::compute(int eflag, int vflag) double d_ij,delta,stretch; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **f = atom->f; double **x = atom->x; diff --git a/src/PERI/pair_peri_ves.cpp b/src/PERI/pair_peri_ves.cpp index 7590077f0e..24a9f92a97 100644 --- a/src/PERI/pair_peri_ves.cpp +++ b/src/PERI/pair_peri_ves.cpp @@ -98,8 +98,7 @@ void PairPeriVES::compute(int eflag, int vflag) double d_ij,delta,stretch; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + ev_init(eflag,vflag); double **f = atom->f; double **x = atom->x; diff --git a/src/PYTHON/pair_python.cpp b/src/PYTHON/pair_python.cpp index 4899e5e2ef..2148fc67b8 100644 --- a/src/PYTHON/pair_python.cpp +++ b/src/PYTHON/pair_python.cpp @@ -82,8 +82,7 @@ void PairPython::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index 81c5e9f6d1..8b547e6e73 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -176,8 +176,7 @@ void PairSNAP::compute_regular(int eflag, int vflag) int *jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; @@ -486,8 +485,7 @@ void PairSNAP::compute_optimized(int eflag, int vflag) #pragma omp master #endif { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); } #if defined(_OPENMP) diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 8496e40f99..200cafb999 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -233,8 +233,7 @@ void PairSpinDmi::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index b2955aafb2..5b8ec60cd6 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -218,8 +218,7 @@ void PairSpinExchange::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index a7357f61e3..95c29b233d 100644 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -225,8 +225,7 @@ void PairSpinMagelec::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index bd12832a8d..64fca23b7a 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -232,8 +232,7 @@ void PairSpinNeel::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-AWPMD/pair_awpmd_cut.cpp b/src/USER-AWPMD/pair_awpmd_cut.cpp index 806e4f3a14..1b7bf35c28 100644 --- a/src/USER-AWPMD/pair_awpmd_cut.cpp +++ b/src/USER-AWPMD/pair_awpmd_cut.cpp @@ -108,10 +108,7 @@ void PairAWPMDCut::compute(int eflag, int vflag) // pvector = [KE, Pauli, ecoul, radial_restraint] for (int i=0; i<4; i++) pvector[i] = 0.0; - if (eflag || vflag) - ev_setup(eflag,vflag); - else - evflag = vflag_fdotr = 0; //?? + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp index 34a25a9b5a..8271668e3f 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna_fene.cpp @@ -96,8 +96,7 @@ void BondOxdnaFene::compute(int eflag, int vflag) int newton_bond = force->newton_bond; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); // loop over FENE bonds diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp index 0b220a3275..f54197aea7 100644 --- a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp @@ -144,8 +144,7 @@ void PairOxdna2Coaxstk::compute(int eflag, int vflag) double df2,df4f6t1,df4t4,df4t5,df4t6,rsint; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); anum = list->inum; alist = list->ilist; diff --git a/src/USER-CGDNA/pair_oxdna2_dh.cpp b/src/USER-CGDNA/pair_oxdna2_dh.cpp index da6e1f8bbd..10e7121427 100644 --- a/src/USER-CGDNA/pair_oxdna2_dh.cpp +++ b/src/USER-CGDNA/pair_oxdna2_dh.cpp @@ -114,8 +114,7 @@ void PairOxdna2Dh::compute(int eflag, int vflag) int a,b,ia,ib,anum,bnum,atype,btype; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); anum = list->inum; alist = list->ilist; diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp index ef0ff16150..6d3061620d 100644 --- a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp @@ -156,8 +156,7 @@ void PairOxdnaCoaxstk::compute(int eflag, int vflag) double df2,df4t1,df4t4,df4t5,df4t6,df5c3,rsint; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); anum = list->inum; alist = list->ilist; diff --git a/src/USER-CGDNA/pair_oxdna_excv.cpp b/src/USER-CGDNA/pair_oxdna_excv.cpp index 719a63b5f4..82af5ed1c7 100644 --- a/src/USER-CGDNA/pair_oxdna_excv.cpp +++ b/src/USER-CGDNA/pair_oxdna_excv.cpp @@ -144,8 +144,7 @@ void PairOxdnaExcv::compute(int eflag, int vflag) int a,b,ia,ib,anum,bnum,atype,btype; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); anum = list->inum; alist = list->ilist; diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp index d8305e30de..d2aa236a05 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.cpp +++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp @@ -161,8 +161,7 @@ void PairOxdnaHbond::compute(int eflag, int vflag) double df1,df4t1,df4t4,df4t2,df4t3,df4t7,df4t8; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); anum = list->inum; alist = list->ilist; diff --git a/src/USER-CGDNA/pair_oxdna_stk.cpp b/src/USER-CGDNA/pair_oxdna_stk.cpp index f713e4d27c..4cbc0317dd 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.cpp +++ b/src/USER-CGDNA/pair_oxdna_stk.cpp @@ -154,8 +154,7 @@ void PairOxdnaStk::compute(int eflag, int vflag) double tptofp; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); // loop over stacking interaction neighours using bond topology diff --git a/src/USER-CGDNA/pair_oxdna_xstk.cpp b/src/USER-CGDNA/pair_oxdna_xstk.cpp index a354a604fd..071886556c 100644 --- a/src/USER-CGDNA/pair_oxdna_xstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_xstk.cpp @@ -153,8 +153,7 @@ void PairOxdnaXstk::compute(int eflag, int vflag) double df2,df4t1,df4t4,df4t2,df4t3,df4t7,df4t8,rsint; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); anum = list->inum; alist = list->ilist; diff --git a/src/USER-CGSDK/angle_sdk.cpp b/src/USER-CGSDK/angle_sdk.cpp index 6b8245b491..823c725e07 100644 --- a/src/USER-CGSDK/angle_sdk.cpp +++ b/src/USER-CGSDK/angle_sdk.cpp @@ -68,8 +68,7 @@ void AngleSDK::compute(int eflag, int vflag) double rsq1,rsq2,rsq3,r1,r2,c,s,a,a11,a12,a22; eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-CGSDK/pair_lj_sdk.cpp b/src/USER-CGSDK/pair_lj_sdk.cpp index 3404beb58a..7dd6c04436 100644 --- a/src/USER-CGSDK/pair_lj_sdk.cpp +++ b/src/USER-CGSDK/pair_lj_sdk.cpp @@ -78,9 +78,7 @@ PairLJSDK::~PairLJSDK() void PairLJSDK::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); if (evflag) { if (eflag) { diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp index c51235518b..33a1659df9 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp +++ b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp @@ -90,9 +90,7 @@ PairLJSDKCoulLong::~PairLJSDKCoulLong() void PairLJSDKCoulLong::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); if (evflag) { if (eflag) { diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp b/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp index c4882fdbdb..d26f8efcdc 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp +++ b/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp @@ -57,9 +57,7 @@ void PairLJSDKCoulMSM::compute(int eflag, int vflag) if (force->kspace->scalar_pressure_flag) error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' with Pair style"); - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); if (evflag) { if (eflag) { diff --git a/src/USER-DPD/pair_dpd_fdt.cpp b/src/USER-DPD/pair_dpd_fdt.cpp index 12e6d9f257..07ef8190f0 100644 --- a/src/USER-DPD/pair_dpd_fdt.cpp +++ b/src/USER-DPD/pair_dpd_fdt.cpp @@ -76,8 +76,7 @@ void PairDPDfdt::compute(int eflag, int vflag) double gamma_ij; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **v = atom->v; diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index 42c23e3ad2..12e6989c00 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -85,8 +85,7 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **v = atom->v; diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp index 0251f019c5..13521b52b1 100644 --- a/src/USER-DPD/pair_exp6_rx.cpp +++ b/src/USER-DPD/pair_exp6_rx.cpp @@ -121,8 +121,7 @@ void PairExp6rx::compute(int eflag, int vflag) evdwlOld = 0.0; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-DPD/pair_multi_lucy.cpp b/src/USER-DPD/pair_multi_lucy.cpp index 19a4a02f0b..ffc1562f88 100644 --- a/src/USER-DPD/pair_multi_lucy.cpp +++ b/src/USER-DPD/pair_multi_lucy.cpp @@ -95,8 +95,7 @@ void PairMultiLucy::compute(int eflag, int vflag) int tlm1 = tablength - 1; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp index f3ad86eb2f..801e8ff039 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.cpp +++ b/src/USER-DPD/pair_multi_lucy_rx.cpp @@ -111,8 +111,7 @@ void PairMultiLucyRX::compute(int eflag, int vflag) evdwlOld = 0.0; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index 1e7bc440d1..f2d0d7b1fb 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -78,8 +78,7 @@ void PairTableRX::compute(int eflag, int vflag) evdwlOld = 0.0; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp index f9da40dfb9..1ebe4a4c2d 100644 --- a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp +++ b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp @@ -98,8 +98,7 @@ void PairLJCutTholeLong::compute(int eflag, int vflag) int di_closest; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-DRUDE/pair_thole.cpp b/src/USER-DRUDE/pair_thole.cpp index 5a518d819b..1bb75af825 100644 --- a/src/USER-DRUDE/pair_thole.cpp +++ b/src/USER-DRUDE/pair_thole.cpp @@ -64,8 +64,7 @@ void PairThole::compute(int eflag, int vflag) double dcoul,asr,exp_asr; ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-EFF/pair_eff_cut.cpp b/src/USER-EFF/pair_eff_cut.cpp index b4e9011e33..f566922ef7 100644 --- a/src/USER-EFF/pair_eff_cut.cpp +++ b/src/USER-EFF/pair_eff_cut.cpp @@ -81,8 +81,7 @@ void PairEffCut::compute(int eflag, int vflag) // pvector = [KE, Pauli, ecoul, radial_restraint] for (i=0; i<4; i++) pvector[i] = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-FEP/pair_coul_cut_soft.cpp b/src/USER-FEP/pair_coul_cut_soft.cpp index 529ffe6b09..86a6d02819 100644 --- a/src/USER-FEP/pair_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_coul_cut_soft.cpp @@ -60,8 +60,7 @@ void PairCoulCutSoft::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-FEP/pair_coul_long_soft.cpp b/src/USER-FEP/pair_coul_long_soft.cpp index e45dbe72d6..9d3ffc0da1 100644 --- a/src/USER-FEP/pair_coul_long_soft.cpp +++ b/src/USER-FEP/pair_coul_long_soft.cpp @@ -78,8 +78,7 @@ void PairCoulLongSoft::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp index 34758b159b..ac6f1e6384 100644 --- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp @@ -92,8 +92,7 @@ void PairLJCharmmCoulLongSoft::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; @@ -415,8 +414,7 @@ void PairLJCharmmCoulLongSoft::compute_outer(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp index 7970097cfe..54643f7305 100644 --- a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp @@ -72,8 +72,7 @@ void PairLJClass2CoulCutSoft::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp index 13096a64c6..4dfafbb268 100644 --- a/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp @@ -82,8 +82,7 @@ void PairLJClass2CoulLongSoft::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-FEP/pair_lj_class2_soft.cpp b/src/USER-FEP/pair_lj_class2_soft.cpp index b7f21fc59c..858e5a727e 100644 --- a/src/USER-FEP/pair_lj_class2_soft.cpp +++ b/src/USER-FEP/pair_lj_class2_soft.cpp @@ -68,8 +68,7 @@ void PairLJClass2Soft::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp index fc887fbec5..35c9162dbc 100644 --- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp @@ -73,8 +73,7 @@ void PairLJCutCoulCutSoft::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp index a9032ab4d7..79253d2b9c 100644 --- a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp @@ -89,8 +89,7 @@ void PairLJCutCoulLongSoft::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; @@ -390,8 +389,7 @@ void PairLJCutCoulLongSoft::compute_outer(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp index 1322565473..4192d6546b 100644 --- a/src/USER-FEP/pair_lj_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_soft.cpp @@ -77,8 +77,7 @@ void PairLJCutSoft::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; @@ -323,8 +322,7 @@ void PairLJCutSoft::compute_outer(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp index 8653800ee6..8ac28f9fa9 100644 --- a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp @@ -92,8 +92,7 @@ void PairLJCutTIP4PLongSoft::compute(int eflag, int vflag) double rsq; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); // reallocate hneigh & newsite if necessary // initialize hneigh[0] to -1 on steps when reneighboring occurred diff --git a/src/USER-FEP/pair_morse_soft.cpp b/src/USER-FEP/pair_morse_soft.cpp index f4c5a4b910..21f616a082 100644 --- a/src/USER-FEP/pair_morse_soft.cpp +++ b/src/USER-FEP/pair_morse_soft.cpp @@ -53,8 +53,7 @@ void PairMorseSoft::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-FEP/pair_tip4p_long_soft.cpp b/src/USER-FEP/pair_tip4p_long_soft.cpp index 5e8c5000f8..9b6a6841fe 100644 --- a/src/USER-FEP/pair_tip4p_long_soft.cpp +++ b/src/USER-FEP/pair_tip4p_long_soft.cpp @@ -91,8 +91,7 @@ void PairTIP4PLongSoft::compute(int eflag, int vflag) double rsq; ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); // reallocate hneigh & newsite if necessary // initialize hneigh[0] to -1 on steps when reneighboring occurred diff --git a/src/USER-INTEL/angle_charmm_intel.cpp b/src/USER-INTEL/angle_charmm_intel.cpp index f2542fc0c7..c5ada951a5 100644 --- a/src/USER-INTEL/angle_charmm_intel.cpp +++ b/src/USER-INTEL/angle_charmm_intel.cpp @@ -78,8 +78,7 @@ void AngleCharmmIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); if (evflag) { if (vflag && !eflag) { diff --git a/src/USER-INTEL/angle_harmonic_intel.cpp b/src/USER-INTEL/angle_harmonic_intel.cpp index 6d8901a5ee..aae6fcf0a2 100644 --- a/src/USER-INTEL/angle_harmonic_intel.cpp +++ b/src/USER-INTEL/angle_harmonic_intel.cpp @@ -78,8 +78,7 @@ void AngleHarmonicIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); if (evflag) { if (vflag && !eflag) { diff --git a/src/USER-INTEL/bond_fene_intel.cpp b/src/USER-INTEL/bond_fene_intel.cpp index bff3722a44..bd8bc94c18 100644 --- a/src/USER-INTEL/bond_fene_intel.cpp +++ b/src/USER-INTEL/bond_fene_intel.cpp @@ -74,8 +74,7 @@ void BondFENEIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); if (evflag) { if (vflag && !eflag) { diff --git a/src/USER-INTEL/bond_harmonic_intel.cpp b/src/USER-INTEL/bond_harmonic_intel.cpp index 65894efa05..4424b868eb 100644 --- a/src/USER-INTEL/bond_harmonic_intel.cpp +++ b/src/USER-INTEL/bond_harmonic_intel.cpp @@ -74,8 +74,7 @@ void BondHarmonicIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); if (evflag) { if (vflag && !eflag) { diff --git a/src/USER-INTEL/dihedral_charmm_intel.cpp b/src/USER-INTEL/dihedral_charmm_intel.cpp index c9237e7309..4f4b091300 100644 --- a/src/USER-INTEL/dihedral_charmm_intel.cpp +++ b/src/USER-INTEL/dihedral_charmm_intel.cpp @@ -84,9 +84,7 @@ void DihedralCharmmIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); // insure pair->ev_tally() will use 1-4 virial contribution diff --git a/src/USER-INTEL/dihedral_fourier_intel.cpp b/src/USER-INTEL/dihedral_fourier_intel.cpp index 6ccc165c61..030d371e44 100644 --- a/src/USER-INTEL/dihedral_fourier_intel.cpp +++ b/src/USER-INTEL/dihedral_fourier_intel.cpp @@ -73,9 +73,7 @@ void DihedralFourierIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); if (evflag) { if (vflag && !eflag) { diff --git a/src/USER-INTEL/dihedral_harmonic_intel.cpp b/src/USER-INTEL/dihedral_harmonic_intel.cpp index ae5eb914e7..d84db4f4ac 100644 --- a/src/USER-INTEL/dihedral_harmonic_intel.cpp +++ b/src/USER-INTEL/dihedral_harmonic_intel.cpp @@ -73,9 +73,7 @@ void DihedralHarmonicIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); if (evflag) { if (vflag && !eflag) { diff --git a/src/USER-INTEL/dihedral_opls_intel.cpp b/src/USER-INTEL/dihedral_opls_intel.cpp index 7a60b62cae..eae796974b 100644 --- a/src/USER-INTEL/dihedral_opls_intel.cpp +++ b/src/USER-INTEL/dihedral_opls_intel.cpp @@ -77,9 +77,7 @@ void DihedralOPLSIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); if (evflag) { if (vflag && !eflag) { diff --git a/src/USER-INTEL/improper_cvff_intel.cpp b/src/USER-INTEL/improper_cvff_intel.cpp index 03bd134b40..de316250c0 100644 --- a/src/USER-INTEL/improper_cvff_intel.cpp +++ b/src/USER-INTEL/improper_cvff_intel.cpp @@ -83,8 +83,7 @@ void ImproperCvffIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); if (evflag) { if (vflag && !eflag) { diff --git a/src/USER-INTEL/improper_harmonic_intel.cpp b/src/USER-INTEL/improper_harmonic_intel.cpp index 167095150e..846c3cfbf9 100644 --- a/src/USER-INTEL/improper_harmonic_intel.cpp +++ b/src/USER-INTEL/improper_harmonic_intel.cpp @@ -84,8 +84,7 @@ void ImproperHarmonicIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); if (evflag) { if (vflag && !eflag) { diff --git a/src/USER-INTEL/pair_airebo_intel.cpp b/src/USER-INTEL/pair_airebo_intel.cpp index 198f8798fa..f330e3ec86 100644 --- a/src/USER-INTEL/pair_airebo_intel.cpp +++ b/src/USER-INTEL/pair_airebo_intel.cpp @@ -292,8 +292,7 @@ template void PairAIREBOIntel::compute( int eflag, int vflag, IntelBuffers * buffers ) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = vflag_atom = 0; + ev_init(eflag,vflag); pvector[0] = pvector[1] = pvector[2] = 0.0; const int inum = list->inum; diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp index f82f4c1c7a..3f2d64fb93 100644 --- a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp +++ b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp @@ -73,9 +73,7 @@ void PairBuckCoulCutIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/USER-INTEL/pair_buck_coul_long_intel.cpp b/src/USER-INTEL/pair_buck_coul_long_intel.cpp index 059413c3d9..2ddcd55663 100644 --- a/src/USER-INTEL/pair_buck_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_buck_coul_long_intel.cpp @@ -73,9 +73,7 @@ void PairBuckCoulLongIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/USER-INTEL/pair_buck_intel.cpp b/src/USER-INTEL/pair_buck_intel.cpp index 0e0bd0f56f..34af3462e2 100644 --- a/src/USER-INTEL/pair_buck_intel.cpp +++ b/src/USER-INTEL/pair_buck_intel.cpp @@ -66,9 +66,7 @@ void PairBuckIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/USER-INTEL/pair_dpd_intel.cpp b/src/USER-INTEL/pair_dpd_intel.cpp index 5d67a60c4b..016f3b5ca0 100644 --- a/src/USER-INTEL/pair_dpd_intel.cpp +++ b/src/USER-INTEL/pair_dpd_intel.cpp @@ -82,9 +82,7 @@ void PairDPDIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) { - ev_setup(eflag, vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/USER-INTEL/pair_eam_intel.cpp b/src/USER-INTEL/pair_eam_intel.cpp index 95d0272d33..7f4806c87c 100644 --- a/src/USER-INTEL/pair_eam_intel.cpp +++ b/src/USER-INTEL/pair_eam_intel.cpp @@ -78,9 +78,7 @@ void PairEAMIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) { - ev_setup(eflag, vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/USER-INTEL/pair_gayberne_intel.cpp b/src/USER-INTEL/pair_gayberne_intel.cpp index 51524355d5..1d9ee7d4cd 100644 --- a/src/USER-INTEL/pair_gayberne_intel.cpp +++ b/src/USER-INTEL/pair_gayberne_intel.cpp @@ -72,9 +72,7 @@ void PairGayBerneIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) { - ev_setup(eflag, vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); const int inum = list->inum; const int nall = atom->nlocal + atom->nghost; diff --git a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp index 0b6ac3ffa5..9689c0bf50 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp +++ b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp @@ -66,9 +66,7 @@ void PairLJCharmmCoulCharmmIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp index 753a9afdd9..8de4ced549 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp @@ -70,9 +70,7 @@ void PairLJCharmmCoulLongIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp index 35ed9061ce..8ad1823d97 100644 --- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp @@ -71,9 +71,7 @@ void PairLJCutCoulLongIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/USER-INTEL/pair_lj_cut_intel.cpp b/src/USER-INTEL/pair_lj_cut_intel.cpp index 94133a7f47..74dae7e096 100644 --- a/src/USER-INTEL/pair_lj_cut_intel.cpp +++ b/src/USER-INTEL/pair_lj_cut_intel.cpp @@ -62,9 +62,7 @@ void PairLJCutIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) { - ev_setup(eflag, vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/USER-INTEL/pair_sw_intel.cpp b/src/USER-INTEL/pair_sw_intel.cpp index 9e00516087..8482895fb6 100644 --- a/src/USER-INTEL/pair_sw_intel.cpp +++ b/src/USER-INTEL/pair_sw_intel.cpp @@ -95,9 +95,7 @@ void PairSWIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) { - ev_setup(eflag, vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/USER-INTEL/pair_tersoff_intel.cpp b/src/USER-INTEL/pair_tersoff_intel.cpp index 5d4c5f2cb6..668cb0cf33 100644 --- a/src/USER-INTEL/pair_tersoff_intel.cpp +++ b/src/USER-INTEL/pair_tersoff_intel.cpp @@ -107,9 +107,7 @@ void PairTersoffIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/USER-INTEL/pppm_disp_intel.cpp b/src/USER-INTEL/pppm_disp_intel.cpp index 795fe1a47d..9d075c78a1 100644 --- a/src/USER-INTEL/pppm_disp_intel.cpp +++ b/src/USER-INTEL/pppm_disp_intel.cpp @@ -174,9 +174,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) int i; // convert atoms from box to lamda coords - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = evflag_atom = eflag_global = vflag_global = - eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); if (evflag_atom && !peratom_allocate_flag) { allocate_peratom(); diff --git a/src/USER-INTEL/pppm_intel.cpp b/src/USER-INTEL/pppm_intel.cpp index 59455bcf52..e3d1e7d4aa 100644 --- a/src/USER-INTEL/pppm_intel.cpp +++ b/src/USER-INTEL/pppm_intel.cpp @@ -161,9 +161,7 @@ void PPPMIntel::compute_first(int eflag, int vflag) // set energy/virial flags // invoke allocate_peratom() if needed for first time - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = evflag_atom = eflag_global = vflag_global = - eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); if (evflag_atom && !peratom_allocate_flag) { allocate_peratom(); diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp index b74416a46d..3a934694bf 100644 --- a/src/USER-MEAMC/pair_meamc.cpp +++ b/src/USER-MEAMC/pair_meamc.cpp @@ -93,9 +93,7 @@ void PairMEAMC::compute(int eflag, int vflag) int *ilist_half,*numneigh_half,**firstneigh_half; int *numneigh_full,**firstneigh_full; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = eflag_global = vflag_global = - eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); // neighbor list info diff --git a/src/USER-MESO/pair_edpd.cpp b/src/USER-MESO/pair_edpd.cpp index 1f6222944a..e428b02822 100644 --- a/src/USER-MESO/pair_edpd.cpp +++ b/src/USER-MESO/pair_edpd.cpp @@ -99,8 +99,7 @@ PairEDPD::~PairEDPD() void PairEDPD::compute(int eflag, int vflag) { double evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **v = atom->v; diff --git a/src/USER-MESO/pair_mdpd.cpp b/src/USER-MESO/pair_mdpd.cpp index f9acd3dbe1..4102499d46 100644 --- a/src/USER-MESO/pair_mdpd.cpp +++ b/src/USER-MESO/pair_mdpd.cpp @@ -88,8 +88,7 @@ void PairMDPD::compute(int eflag, int vflag) double rhoi, rhoj; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **v = atom->v; diff --git a/src/USER-MESO/pair_mdpd_rhosum.cpp b/src/USER-MESO/pair_mdpd_rhosum.cpp index 806a63f898..2fd238088c 100644 --- a/src/USER-MESO/pair_mdpd_rhosum.cpp +++ b/src/USER-MESO/pair_mdpd_rhosum.cpp @@ -84,10 +84,7 @@ void PairMDPDRhoSum::compute(int eflag, int vflag) { // neighbor list variables int inum, *ilist, *numneigh, **firstneigh; - if (eflag || vflag) - ev_setup(eflag, vflag); - else - evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); double **x = atom->x; double *rho = atom->rho; diff --git a/src/USER-MESO/pair_tdpd.cpp b/src/USER-MESO/pair_tdpd.cpp index a41282c0d8..7df9d6d163 100644 --- a/src/USER-MESO/pair_tdpd.cpp +++ b/src/USER-MESO/pair_tdpd.cpp @@ -91,8 +91,7 @@ PairTDPD::~PairTDPD() void PairTDPD::compute(int eflag, int vflag) { double evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **v = atom->v; diff --git a/src/USER-MGPT/pair_mgpt.cpp b/src/USER-MGPT/pair_mgpt.cpp index 347bc9cc69..91c624eec5 100644 --- a/src/USER-MGPT/pair_mgpt.cpp +++ b/src/USER-MGPT/pair_mgpt.cpp @@ -1673,8 +1673,7 @@ void PairMGPT::compute_x(const int *nnei,const int * const *nlist, void PairMGPT::compute(int eflag, int vflag) { - if(eflag || vflag) ev_setup(eflag, vflag); - else evflag = vflag_fdotr = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; + ev_init(eflag, vflag); int newton_pair = force->newton_pair; double e_s,e_p,e_t,e_q; diff --git a/src/USER-MISC/angle_cosine_shift.cpp b/src/USER-MISC/angle_cosine_shift.cpp index a361db4970..18c87c81e3 100644 --- a/src/USER-MISC/angle_cosine_shift.cpp +++ b/src/USER-MISC/angle_cosine_shift.cpp @@ -62,8 +62,7 @@ void AngleCosineShift::compute(int eflag, int vflag) double rsq1,rsq2,r1,r2,c,s,cps,kcos,ksin,a11,a12,a22; eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/angle_cosine_shift_exp.cpp b/src/USER-MISC/angle_cosine_shift_exp.cpp index c87c73171a..8c6282de20 100644 --- a/src/USER-MISC/angle_cosine_shift_exp.cpp +++ b/src/USER-MISC/angle_cosine_shift_exp.cpp @@ -72,8 +72,7 @@ void AngleCosineShiftExp::compute(int eflag, int vflag) double exp2,aa,uumin,cccpsss,cssmscc; eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/angle_dipole.cpp b/src/USER-MISC/angle_dipole.cpp index c4186da472..781da46869 100644 --- a/src/USER-MISC/angle_dipole.cpp +++ b/src/USER-MISC/angle_dipole.cpp @@ -59,8 +59,7 @@ void AngleDipole::compute(int eflag, int vflag) double r,cosGamma,deltaGamma,kdg,rmu; eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; // position vector double **mu = atom->mu; // point-dipole components and moment magnitude diff --git a/src/USER-MISC/angle_fourier.cpp b/src/USER-MISC/angle_fourier.cpp index e6cc1f1a7e..8f5074ff5d 100644 --- a/src/USER-MISC/angle_fourier.cpp +++ b/src/USER-MISC/angle_fourier.cpp @@ -67,8 +67,7 @@ void AngleFourier::compute(int eflag, int vflag) double rsq1,rsq2,r1,r2,c,c2,a,a11,a12,a22; eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/angle_fourier_simple.cpp b/src/USER-MISC/angle_fourier_simple.cpp index 8464fe815c..615556bbe7 100644 --- a/src/USER-MISC/angle_fourier_simple.cpp +++ b/src/USER-MISC/angle_fourier_simple.cpp @@ -65,8 +65,7 @@ void AngleFourierSimple::compute(int eflag, int vflag) double rsq1,rsq2,r1,r2,c,cn,th,nth,a,a11,a12,a22; eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/angle_quartic.cpp b/src/USER-MISC/angle_quartic.cpp index 356f2df5d4..21a96100aa 100644 --- a/src/USER-MISC/angle_quartic.cpp +++ b/src/USER-MISC/angle_quartic.cpp @@ -61,8 +61,7 @@ void AngleQuartic::compute(int eflag, int vflag) double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/bond_harmonic_shift.cpp b/src/USER-MISC/bond_harmonic_shift.cpp index b34f71e888..c7e4444cce 100644 --- a/src/USER-MISC/bond_harmonic_shift.cpp +++ b/src/USER-MISC/bond_harmonic_shift.cpp @@ -53,8 +53,7 @@ void BondHarmonicShift::compute(int eflag, int vflag) double rsq,r,dr,rk; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/bond_harmonic_shift_cut.cpp b/src/USER-MISC/bond_harmonic_shift_cut.cpp index a58df70878..5b396f5d72 100644 --- a/src/USER-MISC/bond_harmonic_shift_cut.cpp +++ b/src/USER-MISC/bond_harmonic_shift_cut.cpp @@ -53,8 +53,7 @@ void BondHarmonicShiftCut::compute(int eflag, int vflag) double rsq,r,dr,rk; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/dihedral_cosine_shift_exp.cpp b/src/USER-MISC/dihedral_cosine_shift_exp.cpp index 6a04228226..c411ea8150 100644 --- a/src/USER-MISC/dihedral_cosine_shift_exp.cpp +++ b/src/USER-MISC/dihedral_cosine_shift_exp.cpp @@ -71,8 +71,7 @@ void DihedralCosineShiftExp::compute(int eflag, int vflag) double cccpsss,cssmscc,exp2; edihedral = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/dihedral_fourier.cpp b/src/USER-MISC/dihedral_fourier.cpp index 7c405ee28c..af86259c01 100644 --- a/src/USER-MISC/dihedral_fourier.cpp +++ b/src/USER-MISC/dihedral_fourier.cpp @@ -79,8 +79,7 @@ void DihedralFourier::compute(int eflag, int vflag) double dtfx,dtfy,dtfz,dtgx,dtgy,dtgz,dthx,dthy,dthz; double c,s,p_,sx2,sy2,sz2; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/dihedral_nharmonic.cpp b/src/USER-MISC/dihedral_nharmonic.cpp index aa3f6a6f3e..ea2b76f415 100644 --- a/src/USER-MISC/dihedral_nharmonic.cpp +++ b/src/USER-MISC/dihedral_nharmonic.cpp @@ -67,8 +67,7 @@ void DihedralNHarmonic::compute(int eflag, int vflag) double s2,sin2; edihedral = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/dihedral_quadratic.cpp b/src/USER-MISC/dihedral_quadratic.cpp index c9bce4f02c..8436e73c5c 100644 --- a/src/USER-MISC/dihedral_quadratic.cpp +++ b/src/USER-MISC/dihedral_quadratic.cpp @@ -68,8 +68,7 @@ void DihedralQuadratic::compute(int eflag, int vflag) double s2,cx,cy,cz,cmag,dx,phi,si,siinv,sin2; edihedral = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/dihedral_spherical.cpp b/src/USER-MISC/dihedral_spherical.cpp index 8ce58243ac..3b30121551 100644 --- a/src/USER-MISC/dihedral_spherical.cpp +++ b/src/USER-MISC/dihedral_spherical.cpp @@ -216,8 +216,7 @@ void DihedralSpherical::compute(int eflag, int vflag) // perp34on23[d] = v34[d] - proj34on23[d] edihedral = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); for (n = 0; n < ndihedrallist; n++) { diff --git a/src/USER-MISC/dihedral_table.cpp b/src/USER-MISC/dihedral_table.cpp index e221a54a82..a97ae3649f 100644 --- a/src/USER-MISC/dihedral_table.cpp +++ b/src/USER-MISC/dihedral_table.cpp @@ -549,8 +549,7 @@ void DihedralTable::compute(int eflag, int vflag) edihedral = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); for (n = 0; n < ndihedrallist; n++) { diff --git a/src/USER-MISC/dihedral_table_cut.cpp b/src/USER-MISC/dihedral_table_cut.cpp index e9596df6c8..18a645cd75 100644 --- a/src/USER-MISC/dihedral_table_cut.cpp +++ b/src/USER-MISC/dihedral_table_cut.cpp @@ -461,8 +461,7 @@ void DihedralTableCut::compute(int eflag, int vflag) double fabcd[4][3]; edihedral = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/improper_cossq.cpp b/src/USER-MISC/improper_cossq.cpp index 2483840e42..c8eb0808fb 100644 --- a/src/USER-MISC/improper_cossq.cpp +++ b/src/USER-MISC/improper_cossq.cpp @@ -63,8 +63,7 @@ void ImproperCossq::compute(int eflag, int vflag) eimproper = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/improper_distance.cpp b/src/USER-MISC/improper_distance.cpp index 2edf37ec5c..50babcc84e 100644 --- a/src/USER-MISC/improper_distance.cpp +++ b/src/USER-MISC/improper_distance.cpp @@ -67,8 +67,7 @@ void ImproperDistance::compute(int eflag, int vflag) double domega,a; eimproper = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/improper_fourier.cpp b/src/USER-MISC/improper_fourier.cpp index 927478fa1a..288d888d12 100644 --- a/src/USER-MISC/improper_fourier.cpp +++ b/src/USER-MISC/improper_fourier.cpp @@ -59,8 +59,7 @@ void ImproperFourier::compute(int eflag, int vflag) int i1,i2,i3,i4,n,type; double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; int **improperlist = neighbor->improperlist; diff --git a/src/USER-MISC/improper_ring.cpp b/src/USER-MISC/improper_ring.cpp index 70124b2ed1..36ba73af0f 100644 --- a/src/USER-MISC/improper_ring.cpp +++ b/src/USER-MISC/improper_ring.cpp @@ -95,8 +95,7 @@ void ImproperRing::compute(int eflag, int vflag) double cjiji, ckjji, ckjkj, fix, fiy, fiz, fjx, fjy, fjz, fkx, fky, fkz; eimproper = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); /* References to simulation data. */ double **x = atom->x; diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp index 0277969d15..21a6f1deee 100644 --- a/src/USER-MISC/pair_agni.cpp +++ b/src/USER-MISC/pair_agni.cpp @@ -136,8 +136,7 @@ void PairAGNI::compute(int eflag, int vflag) double rsq; int *ilist,*jlist,*numneigh,**firstneigh; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_buck_mdf.cpp b/src/USER-MISC/pair_buck_mdf.cpp index 38de1c7c50..b5e81417ee 100644 --- a/src/USER-MISC/pair_buck_mdf.cpp +++ b/src/USER-MISC/pair_buck_mdf.cpp @@ -68,8 +68,7 @@ void PairBuckMDF::compute(int eflag, int vflag) double dp, d, tt, dt, dd; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_coul_diel.cpp b/src/USER-MISC/pair_coul_diel.cpp index 0154e89731..a86921d296 100644 --- a/src/USER-MISC/pair_coul_diel.cpp +++ b/src/USER-MISC/pair_coul_diel.cpp @@ -58,8 +58,7 @@ void PairCoulDiel::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_coul_shield.cpp b/src/USER-MISC/pair_coul_shield.cpp index 11df975c19..f74dcfe7d8 100644 --- a/src/USER-MISC/pair_coul_shield.cpp +++ b/src/USER-MISC/pair_coul_shield.cpp @@ -64,8 +64,7 @@ void PairCoulShield::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp index 491268567f..0b5220fdfd 100644 --- a/src/USER-MISC/pair_edip.cpp +++ b/src/USER-MISC/pair_edip.cpp @@ -149,8 +149,7 @@ void PairEDIP::compute(int eflag, int vflag) double potential2B_factor; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_edip_multi.cpp b/src/USER-MISC/pair_edip_multi.cpp index f56650d2f6..ab48fbaa73 100644 --- a/src/USER-MISC/pair_edip_multi.cpp +++ b/src/USER-MISC/pair_edip_multi.cpp @@ -118,8 +118,7 @@ void PairEDIPMulti::compute(int eflag, int vflag) // vflag != 0 means compute virial contributions in this step evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_extep.cpp b/src/USER-MISC/pair_extep.cpp index 364fd45016..132b857dde 100644 --- a/src/USER-MISC/pair_extep.cpp +++ b/src/USER-MISC/pair_extep.cpp @@ -190,8 +190,7 @@ void PairExTeP::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = vflag_atom = 0; + ev_init(eflag,vflag); SR_neigh(); diff --git a/src/USER-MISC/pair_gauss_cut.cpp b/src/USER-MISC/pair_gauss_cut.cpp index a000eff028..24d0b191d8 100644 --- a/src/USER-MISC/pair_gauss_cut.cpp +++ b/src/USER-MISC/pair_gauss_cut.cpp @@ -69,8 +69,7 @@ void PairGaussCut::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp index 6257c1d72b..d1b8a3be38 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp +++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp @@ -117,8 +117,7 @@ void PairILPGrapheneHBN::compute(int eflag, int vflag) int *ILP_neighs_i,*ILP_neighs_j; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp index cbcf6c7934..289ed19bd3 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp @@ -115,8 +115,7 @@ void PairKolmogorovCrespiFull::compute(int eflag, int vflag) int *KC_neighs_i,*KC_neighs_j; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp index e9583032fe..dcea990a3b 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp @@ -87,8 +87,7 @@ void PairKolmogorovCrespiZ::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_lebedeva_z.cpp b/src/USER-MISC/pair_lebedeva_z.cpp index 5153857c2f..0ab22e04c1 100644 --- a/src/USER-MISC/pair_lebedeva_z.cpp +++ b/src/USER-MISC/pair_lebedeva_z.cpp @@ -87,8 +87,7 @@ void PairLebedevaZ::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_lennard_mdf.cpp b/src/USER-MISC/pair_lennard_mdf.cpp index 4bc2da23f8..b51639e80e 100644 --- a/src/USER-MISC/pair_lennard_mdf.cpp +++ b/src/USER-MISC/pair_lennard_mdf.cpp @@ -65,8 +65,7 @@ void PairLJ_AB_MDF::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_list.cpp b/src/USER-MISC/pair_list.cpp index aaeb586c1d..562a60aa99 100644 --- a/src/USER-MISC/pair_list.cpp +++ b/src/USER-MISC/pair_list.cpp @@ -80,9 +80,7 @@ PairList::~PairList() void PairList::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = eflag_global = - vflag_global = eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); const int nlocal = atom->nlocal; const int newton_pair = force->newton_pair; diff --git a/src/USER-MISC/pair_lj_expand_coul_long.cpp b/src/USER-MISC/pair_lj_expand_coul_long.cpp index 79a3c2a497..fe21538f2d 100644 --- a/src/USER-MISC/pair_lj_expand_coul_long.cpp +++ b/src/USER-MISC/pair_lj_expand_coul_long.cpp @@ -91,8 +91,7 @@ void PairLJExpandCoulLong::compute(int eflag, int vflag) double rsq,rshift,rshiftsq,rshift2inv; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; @@ -412,8 +411,7 @@ void PairLJExpandCoulLong::compute_outer(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_lj_mdf.cpp b/src/USER-MISC/pair_lj_mdf.cpp index 4cd21b1dbe..ca0118ffb0 100644 --- a/src/USER-MISC/pair_lj_mdf.cpp +++ b/src/USER-MISC/pair_lj_mdf.cpp @@ -65,8 +65,7 @@ void PairLJMDF::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp index 523b2ca71a..af7d23370d 100644 --- a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp +++ b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp @@ -79,8 +79,7 @@ void PairLJSFDipoleSF::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_meam_spline.cpp b/src/USER-MISC/pair_meam_spline.cpp index 0300e2c7a2..f09919ce0f 100644 --- a/src/USER-MISC/pair_meam_spline.cpp +++ b/src/USER-MISC/pair_meam_spline.cpp @@ -103,12 +103,7 @@ void PairMEAMSpline::compute(int eflag, int vflag) double* const * const forces = atom->f; const int ntypes = atom->ntypes; - if (eflag || vflag) { - ev_setup(eflag, vflag); - } else { - evflag = vflag_fdotr = eflag_global = 0; - vflag_global = eflag_atom = vflag_atom = 0; - } + ev_init(eflag, vflag); // Grow per-atom array if necessary diff --git a/src/USER-MISC/pair_meam_sw_spline.cpp b/src/USER-MISC/pair_meam_sw_spline.cpp index e17c13865d..af1e8788bd 100644 --- a/src/USER-MISC/pair_meam_sw_spline.cpp +++ b/src/USER-MISC/pair_meam_sw_spline.cpp @@ -85,9 +85,7 @@ PairMEAMSWSpline::~PairMEAMSWSpline() void PairMEAMSWSpline::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag, vflag); - else evflag = vflag_fdotr = - eflag_global = vflag_global = eflag_atom = vflag_atom = 0; + ev_init(eflag, vflag); double cutforcesq = cutoff*cutoff; diff --git a/src/USER-MISC/pair_momb.cpp b/src/USER-MISC/pair_momb.cpp index 927181ebf6..1716149a98 100644 --- a/src/USER-MISC/pair_momb.cpp +++ b/src/USER-MISC/pair_momb.cpp @@ -81,8 +81,7 @@ void PairMomb::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_morse_smooth_linear.cpp b/src/USER-MISC/pair_morse_smooth_linear.cpp index a88e7a1a27..7c7973f830 100644 --- a/src/USER-MISC/pair_morse_smooth_linear.cpp +++ b/src/USER-MISC/pair_morse_smooth_linear.cpp @@ -60,8 +60,7 @@ void PairMorseSmoothLinear::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_srp.cpp b/src/USER-MISC/pair_srp.cpp index 8f34e846c5..01deaf0fbe 100644 --- a/src/USER-MISC/pair_srp.cpp +++ b/src/USER-MISC/pair_srp.cpp @@ -143,10 +143,7 @@ void PairSRP::compute(int eflag, int vflag) { // setup energy and virial - if (eflag || vflag) - ev_setup(eflag, vflag); - else - evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp index d1044cc336..e0985d1dce 100644 --- a/src/USER-MISC/pair_tersoff_table.cpp +++ b/src/USER-MISC/pair_tersoff_table.cpp @@ -117,8 +117,7 @@ void PairTersoffTable::compute(int eflag, int vflag) double evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MOFFF/angle_class2_p6.cpp b/src/USER-MOFFF/angle_class2_p6.cpp index d2a6e21e6b..e8e6f279de 100644 --- a/src/USER-MOFFF/angle_class2_p6.cpp +++ b/src/USER-MOFFF/angle_class2_p6.cpp @@ -79,8 +79,7 @@ void AngleClass2P6::compute(int eflag, int vflag) double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22; eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MOFFF/angle_cosine_buck6d.cpp b/src/USER-MOFFF/angle_cosine_buck6d.cpp index f358097802..3829d2b8dc 100644 --- a/src/USER-MOFFF/angle_cosine_buck6d.cpp +++ b/src/USER-MOFFF/angle_cosine_buck6d.cpp @@ -69,8 +69,7 @@ void AngleCosineBuck6d::compute(int eflag, int vflag) double rcu,rqu,sme,smf; eangle = evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); // insure pair->ev_tally() will use 1-3 virial contribution diff --git a/src/USER-MOFFF/improper_inversion_harmonic.cpp b/src/USER-MOFFF/improper_inversion_harmonic.cpp index 8404984b53..3f1e61e54a 100644 --- a/src/USER-MOFFF/improper_inversion_harmonic.cpp +++ b/src/USER-MOFFF/improper_inversion_harmonic.cpp @@ -66,8 +66,7 @@ void ImproperInversionHarmonic::compute(int eflag, int vflag) double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; double rrvb1,rrvb2,rrvb3,rr2vb1,rr2vb2,rr2vb3; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; int **improperlist = neighbor->improperlist; diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp index 1fc4644420..bb025e4e1e 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp @@ -87,8 +87,7 @@ void PairBuck6dCoulGaussDSF::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp index 1ca42d864e..df54925f4e 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp @@ -89,8 +89,7 @@ void PairBuck6dCoulGaussLong::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-OMP/angle_charmm_omp.cpp b/src/USER-OMP/angle_charmm_omp.cpp index 1f24438df3..118ba00226 100644 --- a/src/USER-OMP/angle_charmm_omp.cpp +++ b/src/USER-OMP/angle_charmm_omp.cpp @@ -44,10 +44,7 @@ using namespace MathConst; void AngleCharmmOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/angle_class2_omp.cpp b/src/USER-OMP/angle_class2_omp.cpp index bd13e20bcc..e072d136e1 100644 --- a/src/USER-OMP/angle_class2_omp.cpp +++ b/src/USER-OMP/angle_class2_omp.cpp @@ -44,10 +44,7 @@ AngleClass2OMP::AngleClass2OMP(class LAMMPS *lmp) void AngleClass2OMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/angle_cosine_delta_omp.cpp b/src/USER-OMP/angle_cosine_delta_omp.cpp index b3bb3e1f8a..a6dfb20433 100644 --- a/src/USER-OMP/angle_cosine_delta_omp.cpp +++ b/src/USER-OMP/angle_cosine_delta_omp.cpp @@ -44,10 +44,7 @@ AngleCosineDeltaOMP::AngleCosineDeltaOMP(class LAMMPS *lmp) void AngleCosineDeltaOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/angle_cosine_omp.cpp b/src/USER-OMP/angle_cosine_omp.cpp index 04b3870bc4..9097c8569c 100644 --- a/src/USER-OMP/angle_cosine_omp.cpp +++ b/src/USER-OMP/angle_cosine_omp.cpp @@ -44,10 +44,7 @@ AngleCosineOMP::AngleCosineOMP(class LAMMPS *lmp) void AngleCosineOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/angle_cosine_periodic_omp.cpp b/src/USER-OMP/angle_cosine_periodic_omp.cpp index 8060ebec7b..3fcea7ad1d 100644 --- a/src/USER-OMP/angle_cosine_periodic_omp.cpp +++ b/src/USER-OMP/angle_cosine_periodic_omp.cpp @@ -46,10 +46,7 @@ AngleCosinePeriodicOMP::AngleCosinePeriodicOMP(class LAMMPS *lmp) void AngleCosinePeriodicOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/angle_cosine_shift_exp_omp.cpp b/src/USER-OMP/angle_cosine_shift_exp_omp.cpp index 3e00681ec9..6bd2feb023 100644 --- a/src/USER-OMP/angle_cosine_shift_exp_omp.cpp +++ b/src/USER-OMP/angle_cosine_shift_exp_omp.cpp @@ -44,10 +44,7 @@ AngleCosineShiftExpOMP::AngleCosineShiftExpOMP(class LAMMPS *lmp) void AngleCosineShiftExpOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/angle_cosine_shift_omp.cpp b/src/USER-OMP/angle_cosine_shift_omp.cpp index 0ab3df4359..56486faac1 100644 --- a/src/USER-OMP/angle_cosine_shift_omp.cpp +++ b/src/USER-OMP/angle_cosine_shift_omp.cpp @@ -44,10 +44,7 @@ AngleCosineShiftOMP::AngleCosineShiftOMP(class LAMMPS *lmp) void AngleCosineShiftOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/angle_cosine_squared_omp.cpp b/src/USER-OMP/angle_cosine_squared_omp.cpp index a1b1ffdf1a..6dd2a3bb3b 100644 --- a/src/USER-OMP/angle_cosine_squared_omp.cpp +++ b/src/USER-OMP/angle_cosine_squared_omp.cpp @@ -44,10 +44,7 @@ AngleCosineSquaredOMP::AngleCosineSquaredOMP(class LAMMPS *lmp) void AngleCosineSquaredOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/angle_dipole_omp.cpp b/src/USER-OMP/angle_dipole_omp.cpp index 92a5ba092e..da2e819ee2 100644 --- a/src/USER-OMP/angle_dipole_omp.cpp +++ b/src/USER-OMP/angle_dipole_omp.cpp @@ -45,10 +45,7 @@ AngleDipoleOMP::AngleDipoleOMP(class LAMMPS *lmp) void AngleDipoleOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); if (!force->newton_bond) error->all(FLERR,"'newton' flag for bonded interactions must be 'on'"); diff --git a/src/USER-OMP/angle_fourier_omp.cpp b/src/USER-OMP/angle_fourier_omp.cpp index dfc713c372..b2f9b47e05 100644 --- a/src/USER-OMP/angle_fourier_omp.cpp +++ b/src/USER-OMP/angle_fourier_omp.cpp @@ -44,10 +44,7 @@ AngleFourierOMP::AngleFourierOMP(class LAMMPS *lmp) void AngleFourierOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/angle_fourier_simple_omp.cpp b/src/USER-OMP/angle_fourier_simple_omp.cpp index dea7a88723..93532a30e5 100644 --- a/src/USER-OMP/angle_fourier_simple_omp.cpp +++ b/src/USER-OMP/angle_fourier_simple_omp.cpp @@ -44,10 +44,7 @@ AngleFourierSimpleOMP::AngleFourierSimpleOMP(class LAMMPS *lmp) void AngleFourierSimpleOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/angle_harmonic_omp.cpp b/src/USER-OMP/angle_harmonic_omp.cpp index 0a71e5c9dd..824b254287 100644 --- a/src/USER-OMP/angle_harmonic_omp.cpp +++ b/src/USER-OMP/angle_harmonic_omp.cpp @@ -44,10 +44,7 @@ AngleHarmonicOMP::AngleHarmonicOMP(class LAMMPS *lmp) void AngleHarmonicOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/angle_quartic_omp.cpp b/src/USER-OMP/angle_quartic_omp.cpp index 97a9b14f1d..fff08ddb39 100644 --- a/src/USER-OMP/angle_quartic_omp.cpp +++ b/src/USER-OMP/angle_quartic_omp.cpp @@ -44,10 +44,7 @@ AngleQuarticOMP::AngleQuarticOMP(class LAMMPS *lmp) void AngleQuarticOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/angle_sdk_omp.cpp b/src/USER-OMP/angle_sdk_omp.cpp index 9383a9af83..e8c762092c 100644 --- a/src/USER-OMP/angle_sdk_omp.cpp +++ b/src/USER-OMP/angle_sdk_omp.cpp @@ -46,10 +46,7 @@ AngleSDKOMP::AngleSDKOMP(class LAMMPS *lmp) void AngleSDKOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/angle_table_omp.cpp b/src/USER-OMP/angle_table_omp.cpp index c3d2307489..d9d80b744d 100644 --- a/src/USER-OMP/angle_table_omp.cpp +++ b/src/USER-OMP/angle_table_omp.cpp @@ -44,10 +44,7 @@ AngleTableOMP::AngleTableOMP(class LAMMPS *lmp) void AngleTableOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_class2_omp.cpp b/src/USER-OMP/bond_class2_omp.cpp index 1f9bcaa320..fdd73c20b0 100644 --- a/src/USER-OMP/bond_class2_omp.cpp +++ b/src/USER-OMP/bond_class2_omp.cpp @@ -40,10 +40,7 @@ BondClass2OMP::BondClass2OMP(class LAMMPS *lmp) void BondClass2OMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_fene_expand_omp.cpp b/src/USER-OMP/bond_fene_expand_omp.cpp index d002d454dd..a8eec11760 100644 --- a/src/USER-OMP/bond_fene_expand_omp.cpp +++ b/src/USER-OMP/bond_fene_expand_omp.cpp @@ -41,10 +41,7 @@ BondFENEExpandOMP::BondFENEExpandOMP(class LAMMPS *lmp) void BondFENEExpandOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_fene_omp.cpp b/src/USER-OMP/bond_fene_omp.cpp index ba958e1d6f..be7dcd4b49 100644 --- a/src/USER-OMP/bond_fene_omp.cpp +++ b/src/USER-OMP/bond_fene_omp.cpp @@ -41,10 +41,7 @@ BondFENEOMP::BondFENEOMP(class LAMMPS *lmp) void BondFENEOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_gromos_omp.cpp b/src/USER-OMP/bond_gromos_omp.cpp index bcfde436d5..8f0926c0e9 100644 --- a/src/USER-OMP/bond_gromos_omp.cpp +++ b/src/USER-OMP/bond_gromos_omp.cpp @@ -39,10 +39,7 @@ BondGromosOMP::BondGromosOMP(class LAMMPS *lmp) void BondGromosOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_harmonic_omp.cpp b/src/USER-OMP/bond_harmonic_omp.cpp index 46a93cbbdd..a3bb69c53c 100644 --- a/src/USER-OMP/bond_harmonic_omp.cpp +++ b/src/USER-OMP/bond_harmonic_omp.cpp @@ -39,10 +39,7 @@ BondHarmonicOMP::BondHarmonicOMP(class LAMMPS *lmp) void BondHarmonicOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp b/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp index 5f39bb1b64..5c16e27a32 100644 --- a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp +++ b/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp @@ -39,10 +39,7 @@ BondHarmonicShiftCutOMP::BondHarmonicShiftCutOMP(class LAMMPS *lmp) void BondHarmonicShiftCutOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_harmonic_shift_omp.cpp b/src/USER-OMP/bond_harmonic_shift_omp.cpp index 8c260bfc9b..39e957c137 100644 --- a/src/USER-OMP/bond_harmonic_shift_omp.cpp +++ b/src/USER-OMP/bond_harmonic_shift_omp.cpp @@ -39,10 +39,7 @@ BondHarmonicShiftOMP::BondHarmonicShiftOMP(class LAMMPS *lmp) void BondHarmonicShiftOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_morse_omp.cpp b/src/USER-OMP/bond_morse_omp.cpp index 0c3cded71a..c0203de0d6 100644 --- a/src/USER-OMP/bond_morse_omp.cpp +++ b/src/USER-OMP/bond_morse_omp.cpp @@ -39,10 +39,7 @@ BondMorseOMP::BondMorseOMP(class LAMMPS *lmp) void BondMorseOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_nonlinear_omp.cpp b/src/USER-OMP/bond_nonlinear_omp.cpp index cdc70eac8d..8fa3daf8ab 100644 --- a/src/USER-OMP/bond_nonlinear_omp.cpp +++ b/src/USER-OMP/bond_nonlinear_omp.cpp @@ -39,10 +39,7 @@ BondNonlinearOMP::BondNonlinearOMP(class LAMMPS *lmp) void BondNonlinearOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_quartic_omp.cpp b/src/USER-OMP/bond_quartic_omp.cpp index b2b1696bb4..fd0ccaf79d 100644 --- a/src/USER-OMP/bond_quartic_omp.cpp +++ b/src/USER-OMP/bond_quartic_omp.cpp @@ -40,10 +40,7 @@ BondQuarticOMP::BondQuarticOMP(class LAMMPS *lmp) void BondQuarticOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); // insure pair->ev_tally() will use 1-4 virial contribution diff --git a/src/USER-OMP/bond_table_omp.cpp b/src/USER-OMP/bond_table_omp.cpp index 71dc237496..1616988385 100644 --- a/src/USER-OMP/bond_table_omp.cpp +++ b/src/USER-OMP/bond_table_omp.cpp @@ -39,10 +39,7 @@ BondTableOMP::BondTableOMP(class LAMMPS *lmp) void BondTableOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/dihedral_charmm_omp.cpp b/src/USER-OMP/dihedral_charmm_omp.cpp index 1bed449774..b09863613e 100644 --- a/src/USER-OMP/dihedral_charmm_omp.cpp +++ b/src/USER-OMP/dihedral_charmm_omp.cpp @@ -45,10 +45,7 @@ DihedralCharmmOMP::DihedralCharmmOMP(class LAMMPS *lmp) void DihedralCharmmOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); // insure pair->ev_tally() will use 1-4 virial contribution diff --git a/src/USER-OMP/dihedral_class2_omp.cpp b/src/USER-OMP/dihedral_class2_omp.cpp index c7ae1572c7..03ac9d9bab 100644 --- a/src/USER-OMP/dihedral_class2_omp.cpp +++ b/src/USER-OMP/dihedral_class2_omp.cpp @@ -43,10 +43,7 @@ DihedralClass2OMP::DihedralClass2OMP(class LAMMPS *lmp) void DihedralClass2OMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp b/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp index c43b990028..c64cad9fc3 100644 --- a/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp +++ b/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp @@ -43,10 +43,7 @@ DihedralCosineShiftExpOMP::DihedralCosineShiftExpOMP(class LAMMPS *lmp) void DihedralCosineShiftExpOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/dihedral_fourier_omp.cpp b/src/USER-OMP/dihedral_fourier_omp.cpp index 319acb0beb..94bdae3795 100644 --- a/src/USER-OMP/dihedral_fourier_omp.cpp +++ b/src/USER-OMP/dihedral_fourier_omp.cpp @@ -44,10 +44,7 @@ DihedralFourierOMP::DihedralFourierOMP(class LAMMPS *lmp) void DihedralFourierOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/dihedral_harmonic_omp.cpp b/src/USER-OMP/dihedral_harmonic_omp.cpp index bb659cf262..10ccbd3d9f 100644 --- a/src/USER-OMP/dihedral_harmonic_omp.cpp +++ b/src/USER-OMP/dihedral_harmonic_omp.cpp @@ -43,10 +43,7 @@ DihedralHarmonicOMP::DihedralHarmonicOMP(class LAMMPS *lmp) void DihedralHarmonicOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/dihedral_helix_omp.cpp b/src/USER-OMP/dihedral_helix_omp.cpp index e40f084e54..8c8e29cac0 100644 --- a/src/USER-OMP/dihedral_helix_omp.cpp +++ b/src/USER-OMP/dihedral_helix_omp.cpp @@ -46,10 +46,7 @@ DihedralHelixOMP::DihedralHelixOMP(class LAMMPS *lmp) void DihedralHelixOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/dihedral_multi_harmonic_omp.cpp b/src/USER-OMP/dihedral_multi_harmonic_omp.cpp index e10fc7b94a..38961e1746 100644 --- a/src/USER-OMP/dihedral_multi_harmonic_omp.cpp +++ b/src/USER-OMP/dihedral_multi_harmonic_omp.cpp @@ -43,10 +43,7 @@ DihedralMultiHarmonicOMP::DihedralMultiHarmonicOMP(class LAMMPS *lmp) void DihedralMultiHarmonicOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/dihedral_nharmonic_omp.cpp b/src/USER-OMP/dihedral_nharmonic_omp.cpp index ad758fc892..e74238265d 100644 --- a/src/USER-OMP/dihedral_nharmonic_omp.cpp +++ b/src/USER-OMP/dihedral_nharmonic_omp.cpp @@ -43,10 +43,7 @@ DihedralNHarmonicOMP::DihedralNHarmonicOMP(class LAMMPS *lmp) void DihedralNHarmonicOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/dihedral_opls_omp.cpp b/src/USER-OMP/dihedral_opls_omp.cpp index 53fddf51cb..64eaffe6fe 100644 --- a/src/USER-OMP/dihedral_opls_omp.cpp +++ b/src/USER-OMP/dihedral_opls_omp.cpp @@ -44,10 +44,7 @@ DihedralOPLSOMP::DihedralOPLSOMP(class LAMMPS *lmp) void DihedralOPLSOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/dihedral_quadratic_omp.cpp b/src/USER-OMP/dihedral_quadratic_omp.cpp index f6110cd505..8df622b847 100644 --- a/src/USER-OMP/dihedral_quadratic_omp.cpp +++ b/src/USER-OMP/dihedral_quadratic_omp.cpp @@ -44,10 +44,7 @@ DihedralQuadraticOMP::DihedralQuadraticOMP(class LAMMPS *lmp) void DihedralQuadraticOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/dihedral_table_omp.cpp b/src/USER-OMP/dihedral_table_omp.cpp index 1457f7b2bf..792ee90c26 100644 --- a/src/USER-OMP/dihedral_table_omp.cpp +++ b/src/USER-OMP/dihedral_table_omp.cpp @@ -111,10 +111,7 @@ DihedralTableOMP::DihedralTableOMP(class LAMMPS *lmp) void DihedralTableOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/ewald_omp.cpp b/src/USER-OMP/ewald_omp.cpp index 1fece5c31b..b56fc25142 100644 --- a/src/USER-OMP/ewald_omp.cpp +++ b/src/USER-OMP/ewald_omp.cpp @@ -61,9 +61,7 @@ void EwaldOMP::compute(int eflag, int vflag) { // set energy/virial flags - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = evflag_atom = eflag_global = vflag_global = - eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); // extend size of per-atom arrays if necessary diff --git a/src/USER-OMP/improper_class2_omp.cpp b/src/USER-OMP/improper_class2_omp.cpp index 7184cbeb69..c2b493f425 100644 --- a/src/USER-OMP/improper_class2_omp.cpp +++ b/src/USER-OMP/improper_class2_omp.cpp @@ -43,10 +43,7 @@ ImproperClass2OMP::ImproperClass2OMP(class LAMMPS *lmp) void ImproperClass2OMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/improper_cossq_omp.cpp b/src/USER-OMP/improper_cossq_omp.cpp index 022cfa6adf..3b328e5b78 100644 --- a/src/USER-OMP/improper_cossq_omp.cpp +++ b/src/USER-OMP/improper_cossq_omp.cpp @@ -43,10 +43,7 @@ ImproperCossqOMP::ImproperCossqOMP(class LAMMPS *lmp) void ImproperCossqOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/improper_cvff_omp.cpp b/src/USER-OMP/improper_cvff_omp.cpp index 78c5a55e05..fe1fc45bec 100644 --- a/src/USER-OMP/improper_cvff_omp.cpp +++ b/src/USER-OMP/improper_cvff_omp.cpp @@ -43,10 +43,7 @@ ImproperCvffOMP::ImproperCvffOMP(class LAMMPS *lmp) void ImproperCvffOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/improper_fourier_omp.cpp b/src/USER-OMP/improper_fourier_omp.cpp index 77dd36b64f..b5af428cb9 100644 --- a/src/USER-OMP/improper_fourier_omp.cpp +++ b/src/USER-OMP/improper_fourier_omp.cpp @@ -43,10 +43,7 @@ ImproperFourierOMP::ImproperFourierOMP(class LAMMPS *lmp) void ImproperFourierOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/improper_harmonic_omp.cpp b/src/USER-OMP/improper_harmonic_omp.cpp index 3f1895142d..6e02d0968e 100644 --- a/src/USER-OMP/improper_harmonic_omp.cpp +++ b/src/USER-OMP/improper_harmonic_omp.cpp @@ -43,10 +43,7 @@ ImproperHarmonicOMP::ImproperHarmonicOMP(class LAMMPS *lmp) void ImproperHarmonicOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/improper_ring_omp.cpp b/src/USER-OMP/improper_ring_omp.cpp index 7970de3839..e198b99337 100644 --- a/src/USER-OMP/improper_ring_omp.cpp +++ b/src/USER-OMP/improper_ring_omp.cpp @@ -45,10 +45,7 @@ ImproperRingOMP::ImproperRingOMP(class LAMMPS *lmp) void ImproperRingOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/improper_umbrella_omp.cpp b/src/USER-OMP/improper_umbrella_omp.cpp index 69d41176c6..ceaca35074 100644 --- a/src/USER-OMP/improper_umbrella_omp.cpp +++ b/src/USER-OMP/improper_umbrella_omp.cpp @@ -43,10 +43,7 @@ ImproperUmbrellaOMP::ImproperUmbrellaOMP(class LAMMPS *lmp) void ImproperUmbrellaOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/msm_cg_omp.cpp b/src/USER-OMP/msm_cg_omp.cpp index dee9fd85b6..8a920e05d5 100644 --- a/src/USER-OMP/msm_cg_omp.cpp +++ b/src/USER-OMP/msm_cg_omp.cpp @@ -90,9 +90,7 @@ void MSMCGOMP::compute(int eflag, int vflag) // set energy/virial flags - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = evflag_atom = eflag_global = vflag_global = - eflag_atom = vflag_atom = eflag_either = vflag_either = 0; + ev_init(eflag,vflag); // invoke allocate_peratom() if needed for first time diff --git a/src/USER-OMP/pair_adp_omp.cpp b/src/USER-OMP/pair_adp_omp.cpp index 264169773b..645d697994 100644 --- a/src/USER-OMP/pair_adp_omp.cpp +++ b/src/USER-OMP/pair_adp_omp.cpp @@ -39,9 +39,7 @@ PairADPOMP::PairADPOMP(LAMMPS *lmp) : void PairADPOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + ev_init(eflag,vflag); const int nlocal = atom->nlocal; const int nall = nlocal + atom->nghost; diff --git a/src/USER-OMP/pair_agni_omp.cpp b/src/USER-OMP/pair_agni_omp.cpp index e8f003ea88..854bcbebf3 100644 --- a/src/USER-OMP/pair_agni_omp.cpp +++ b/src/USER-OMP/pair_agni_omp.cpp @@ -42,9 +42,7 @@ PairAGNIOMP::PairAGNIOMP(LAMMPS *lmp) : void PairAGNIOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_airebo_omp.cpp b/src/USER-OMP/pair_airebo_omp.cpp index ec5c02d727..bed6c81ee4 100644 --- a/src/USER-OMP/pair_airebo_omp.cpp +++ b/src/USER-OMP/pair_airebo_omp.cpp @@ -49,9 +49,7 @@ void PairAIREBOOMP::compute(int eflag, int vflag) { double pv0=0.0,pv1=0.0,pv2=0.0; - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = vflag_atom = 0; + ev_init(eflag,vflag); REBO_neigh_thr(); diff --git a/src/USER-OMP/pair_beck_omp.cpp b/src/USER-OMP/pair_beck_omp.cpp index 1494ec2987..90c3777932 100644 --- a/src/USER-OMP/pair_beck_omp.cpp +++ b/src/USER-OMP/pair_beck_omp.cpp @@ -38,9 +38,7 @@ PairBeckOMP::PairBeckOMP(LAMMPS *lmp) : void PairBeckOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_born_coul_long_omp.cpp b/src/USER-OMP/pair_born_coul_long_omp.cpp index f198184406..a5df8f8182 100644 --- a/src/USER-OMP/pair_born_coul_long_omp.cpp +++ b/src/USER-OMP/pair_born_coul_long_omp.cpp @@ -44,9 +44,7 @@ PairBornCoulLongOMP::PairBornCoulLongOMP(LAMMPS *lmp) : void PairBornCoulLongOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_born_coul_msm_omp.cpp b/src/USER-OMP/pair_born_coul_msm_omp.cpp index 1b4757359f..ad1e5e63cd 100644 --- a/src/USER-OMP/pair_born_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_born_coul_msm_omp.cpp @@ -41,9 +41,7 @@ void PairBornCoulMSMOMP::compute(int eflag, int vflag) error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' " "with OMP MSM Pair styles"); - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_born_coul_wolf_omp.cpp b/src/USER-OMP/pair_born_coul_wolf_omp.cpp index 7904181ba5..567eddc9cb 100644 --- a/src/USER-OMP/pair_born_coul_wolf_omp.cpp +++ b/src/USER-OMP/pair_born_coul_wolf_omp.cpp @@ -38,9 +38,7 @@ PairBornCoulWolfOMP::PairBornCoulWolfOMP(LAMMPS *lmp) : void PairBornCoulWolfOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_born_omp.cpp b/src/USER-OMP/pair_born_omp.cpp index f75d4b9f35..fce2013745 100644 --- a/src/USER-OMP/pair_born_omp.cpp +++ b/src/USER-OMP/pair_born_omp.cpp @@ -36,9 +36,7 @@ PairBornOMP::PairBornOMP(LAMMPS *lmp) : void PairBornOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_brownian_omp.cpp b/src/USER-OMP/pair_brownian_omp.cpp index b1af821bba..cef9fb0955 100644 --- a/src/USER-OMP/pair_brownian_omp.cpp +++ b/src/USER-OMP/pair_brownian_omp.cpp @@ -68,9 +68,7 @@ PairBrownianOMP::~PairBrownianOMP() void PairBrownianOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int inum = list->inum; diff --git a/src/USER-OMP/pair_brownian_poly_omp.cpp b/src/USER-OMP/pair_brownian_poly_omp.cpp index 2e677ed535..239a820242 100644 --- a/src/USER-OMP/pair_brownian_poly_omp.cpp +++ b/src/USER-OMP/pair_brownian_poly_omp.cpp @@ -68,9 +68,7 @@ PairBrownianPolyOMP::~PairBrownianPolyOMP() void PairBrownianPolyOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int inum = list->inum; diff --git a/src/USER-OMP/pair_buck_coul_cut_omp.cpp b/src/USER-OMP/pair_buck_coul_cut_omp.cpp index 8fa6be06b2..b9b77dc2b6 100644 --- a/src/USER-OMP/pair_buck_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_buck_coul_cut_omp.cpp @@ -36,9 +36,7 @@ PairBuckCoulCutOMP::PairBuckCoulCutOMP(LAMMPS *lmp) : void PairBuckCoulCutOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_buck_coul_long_omp.cpp b/src/USER-OMP/pair_buck_coul_long_omp.cpp index 4d30eb3e82..951ba0688c 100644 --- a/src/USER-OMP/pair_buck_coul_long_omp.cpp +++ b/src/USER-OMP/pair_buck_coul_long_omp.cpp @@ -44,9 +44,7 @@ PairBuckCoulLongOMP::PairBuckCoulLongOMP(LAMMPS *lmp) : void PairBuckCoulLongOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_buck_coul_msm_omp.cpp b/src/USER-OMP/pair_buck_coul_msm_omp.cpp index a8bca36394..6226191627 100644 --- a/src/USER-OMP/pair_buck_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_buck_coul_msm_omp.cpp @@ -41,9 +41,7 @@ void PairBuckCoulMSMOMP::compute(int eflag, int vflag) error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' " "with OMP MSM Pair styles"); - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_buck_long_coul_long_omp.cpp b/src/USER-OMP/pair_buck_long_coul_long_omp.cpp index acb95ab76c..20d380a464 100644 --- a/src/USER-OMP/pair_buck_long_coul_long_omp.cpp +++ b/src/USER-OMP/pair_buck_long_coul_long_omp.cpp @@ -46,9 +46,8 @@ PairBuckLongCoulLongOMP::PairBuckLongCoulLongOMP(LAMMPS *lmp) : void PairBuckLongCoulLongOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); + const int order1 = ewald_order&(1<<1); const int order6 = ewald_order&(1<<6); diff --git a/src/USER-OMP/pair_buck_omp.cpp b/src/USER-OMP/pair_buck_omp.cpp index f3fa32a5ea..cc7e81b9c5 100644 --- a/src/USER-OMP/pair_buck_omp.cpp +++ b/src/USER-OMP/pair_buck_omp.cpp @@ -36,9 +36,7 @@ PairBuckOMP::PairBuckOMP(LAMMPS *lmp) : void PairBuckOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_colloid_omp.cpp b/src/USER-OMP/pair_colloid_omp.cpp index 536b7644bd..64613cb31d 100644 --- a/src/USER-OMP/pair_colloid_omp.cpp +++ b/src/USER-OMP/pair_colloid_omp.cpp @@ -39,9 +39,7 @@ PairColloidOMP::PairColloidOMP(LAMMPS *lmp) : void PairColloidOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_comb_omp.cpp b/src/USER-OMP/pair_comb_omp.cpp index 8a77ab955f..be641dd0b9 100644 --- a/src/USER-OMP/pair_comb_omp.cpp +++ b/src/USER-OMP/pair_comb_omp.cpp @@ -41,9 +41,7 @@ PairCombOMP::PairCombOMP(LAMMPS *lmp) : void PairCombOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = vflag_atom = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_coul_cut_omp.cpp b/src/USER-OMP/pair_coul_cut_omp.cpp index b9ac72421e..056daf210a 100644 --- a/src/USER-OMP/pair_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_coul_cut_omp.cpp @@ -36,9 +36,7 @@ PairCoulCutOMP::PairCoulCutOMP(LAMMPS *lmp) : void PairCoulCutOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_coul_cut_soft_omp.cpp b/src/USER-OMP/pair_coul_cut_soft_omp.cpp index c7e8c5e560..70997da62b 100644 --- a/src/USER-OMP/pair_coul_cut_soft_omp.cpp +++ b/src/USER-OMP/pair_coul_cut_soft_omp.cpp @@ -36,9 +36,7 @@ PairCoulCutSoftOMP::PairCoulCutSoftOMP(LAMMPS *lmp) : void PairCoulCutSoftOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_coul_debye_omp.cpp b/src/USER-OMP/pair_coul_debye_omp.cpp index cb7a9025ce..d202e314bf 100644 --- a/src/USER-OMP/pair_coul_debye_omp.cpp +++ b/src/USER-OMP/pair_coul_debye_omp.cpp @@ -36,9 +36,7 @@ PairCoulDebyeOMP::PairCoulDebyeOMP(LAMMPS *lmp) : void PairCoulDebyeOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_coul_diel_omp.cpp b/src/USER-OMP/pair_coul_diel_omp.cpp index c75e36b55e..f2bb6a46bf 100644 --- a/src/USER-OMP/pair_coul_diel_omp.cpp +++ b/src/USER-OMP/pair_coul_diel_omp.cpp @@ -36,9 +36,7 @@ PairCoulDielOMP::PairCoulDielOMP(LAMMPS *lmp) : void PairCoulDielOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_coul_dsf_omp.cpp b/src/USER-OMP/pair_coul_dsf_omp.cpp index 740e3242ad..217fb844c3 100644 --- a/src/USER-OMP/pair_coul_dsf_omp.cpp +++ b/src/USER-OMP/pair_coul_dsf_omp.cpp @@ -46,9 +46,7 @@ PairCoulDSFOMP::PairCoulDSFOMP(LAMMPS *lmp) : void PairCoulDSFOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_coul_long_omp.cpp b/src/USER-OMP/pair_coul_long_omp.cpp index eb74bb9615..1e3170c73c 100644 --- a/src/USER-OMP/pair_coul_long_omp.cpp +++ b/src/USER-OMP/pair_coul_long_omp.cpp @@ -45,9 +45,7 @@ PairCoulLongOMP::PairCoulLongOMP(LAMMPS *lmp) : void PairCoulLongOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_coul_long_soft_omp.cpp b/src/USER-OMP/pair_coul_long_soft_omp.cpp index 4e65483a17..dd1fc1030d 100644 --- a/src/USER-OMP/pair_coul_long_soft_omp.cpp +++ b/src/USER-OMP/pair_coul_long_soft_omp.cpp @@ -44,9 +44,7 @@ PairCoulLongSoftOMP::PairCoulLongSoftOMP(LAMMPS *lmp) : void PairCoulLongSoftOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_coul_msm_omp.cpp b/src/USER-OMP/pair_coul_msm_omp.cpp index f4bc279532..9b50b86954 100644 --- a/src/USER-OMP/pair_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_coul_msm_omp.cpp @@ -42,9 +42,7 @@ void PairCoulMSMOMP::compute(int eflag, int vflag) error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' with " "OMP MSM Pair styles"); - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_coul_wolf_omp.cpp b/src/USER-OMP/pair_coul_wolf_omp.cpp index bc86cdbf5d..0913a2b188 100644 --- a/src/USER-OMP/pair_coul_wolf_omp.cpp +++ b/src/USER-OMP/pair_coul_wolf_omp.cpp @@ -38,9 +38,7 @@ PairCoulWolfOMP::PairCoulWolfOMP(LAMMPS *lmp) : void PairCoulWolfOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_dpd_omp.cpp b/src/USER-OMP/pair_dpd_omp.cpp index 29b5568def..77db3d9183 100644 --- a/src/USER-OMP/pair_dpd_omp.cpp +++ b/src/USER-OMP/pair_dpd_omp.cpp @@ -55,9 +55,7 @@ PairDPDOMP::~PairDPDOMP() void PairDPDOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int inum = list->inum; diff --git a/src/USER-OMP/pair_dpd_tstat_omp.cpp b/src/USER-OMP/pair_dpd_tstat_omp.cpp index 0a9e96fa0c..d7233a16c5 100644 --- a/src/USER-OMP/pair_dpd_tstat_omp.cpp +++ b/src/USER-OMP/pair_dpd_tstat_omp.cpp @@ -55,9 +55,7 @@ PairDPDTstatOMP::~PairDPDTstatOMP() void PairDPDTstatOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int inum = list->inum; diff --git a/src/USER-OMP/pair_eam_cd_omp.cpp b/src/USER-OMP/pair_eam_cd_omp.cpp index 68c01c83d2..51b83f3bf5 100644 --- a/src/USER-OMP/pair_eam_cd_omp.cpp +++ b/src/USER-OMP/pair_eam_cd_omp.cpp @@ -55,9 +55,7 @@ PairEAMCDOMP::PairEAMCDOMP(LAMMPS *lmp, int _cdeamVersion) : void PairEAMCDOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_eam_omp.cpp b/src/USER-OMP/pair_eam_omp.cpp index 492ff79769..99417f27da 100644 --- a/src/USER-OMP/pair_eam_omp.cpp +++ b/src/USER-OMP/pair_eam_omp.cpp @@ -39,9 +39,7 @@ PairEAMOMP::PairEAMOMP(LAMMPS *lmp) : void PairEAMOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_edip_omp.cpp b/src/USER-OMP/pair_edip_omp.cpp index 3392160d92..144d893c1c 100644 --- a/src/USER-OMP/pair_edip_omp.cpp +++ b/src/USER-OMP/pair_edip_omp.cpp @@ -43,9 +43,7 @@ PairEDIPOMP::PairEDIPOMP(LAMMPS *lmp) : void PairEDIPOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = vflag_atom = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_eim_omp.cpp b/src/USER-OMP/pair_eim_omp.cpp index 6a3e0bc529..2ecd6f8ec7 100644 --- a/src/USER-OMP/pair_eim_omp.cpp +++ b/src/USER-OMP/pair_eim_omp.cpp @@ -39,9 +39,7 @@ PairEIMOMP::PairEIMOMP(LAMMPS *lmp) : void PairEIMOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_gauss_cut_omp.cpp b/src/USER-OMP/pair_gauss_cut_omp.cpp index 9a41dcc87e..928312240b 100644 --- a/src/USER-OMP/pair_gauss_cut_omp.cpp +++ b/src/USER-OMP/pair_gauss_cut_omp.cpp @@ -36,9 +36,7 @@ PairGaussCutOMP::PairGaussCutOMP(LAMMPS *lmp) : void PairGaussCutOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_gauss_omp.cpp b/src/USER-OMP/pair_gauss_omp.cpp index 059c77c677..159f1c3e31 100644 --- a/src/USER-OMP/pair_gauss_omp.cpp +++ b/src/USER-OMP/pair_gauss_omp.cpp @@ -37,9 +37,7 @@ PairGaussOMP::PairGaussOMP(LAMMPS *lmp) : void PairGaussOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_gayberne_omp.cpp b/src/USER-OMP/pair_gayberne_omp.cpp index 5b0ff67afe..cfa05745ff 100644 --- a/src/USER-OMP/pair_gayberne_omp.cpp +++ b/src/USER-OMP/pair_gayberne_omp.cpp @@ -38,9 +38,7 @@ PairGayBerneOMP::PairGayBerneOMP(LAMMPS *lmp) : void PairGayBerneOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_gran_hertz_history_omp.cpp b/src/USER-OMP/pair_gran_hertz_history_omp.cpp index 9854b8f9ff..271c70e9b9 100644 --- a/src/USER-OMP/pair_gran_hertz_history_omp.cpp +++ b/src/USER-OMP/pair_gran_hertz_history_omp.cpp @@ -40,9 +40,7 @@ PairGranHertzHistoryOMP::PairGranHertzHistoryOMP(LAMMPS *lmp) : void PairGranHertzHistoryOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_gran_hooke_history_omp.cpp b/src/USER-OMP/pair_gran_hooke_history_omp.cpp index 2327fc815a..9a0e8aab76 100644 --- a/src/USER-OMP/pair_gran_hooke_history_omp.cpp +++ b/src/USER-OMP/pair_gran_hooke_history_omp.cpp @@ -41,9 +41,7 @@ PairGranHookeHistoryOMP::PairGranHookeHistoryOMP(LAMMPS *lmp) : void PairGranHookeHistoryOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int shearupdate = (update->setupflag) ? 0 : 1; diff --git a/src/USER-OMP/pair_gran_hooke_omp.cpp b/src/USER-OMP/pair_gran_hooke_omp.cpp index 876fe9c4de..d226ceaa14 100644 --- a/src/USER-OMP/pair_gran_hooke_omp.cpp +++ b/src/USER-OMP/pair_gran_hooke_omp.cpp @@ -38,9 +38,7 @@ PairGranHookeOMP::PairGranHookeOMP(LAMMPS *lmp) : void PairGranHookeOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp b/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp index ec9da78b16..ea56ff51b5 100644 --- a/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp +++ b/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp @@ -57,9 +57,7 @@ PairHbondDreidingLJOMP::~PairHbondDreidingLJOMP() void PairHbondDreidingLJOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp b/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp index 4965be43b8..1cff2de3b2 100644 --- a/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp +++ b/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp @@ -57,9 +57,7 @@ PairHbondDreidingMorseOMP::~PairHbondDreidingMorseOMP() void PairHbondDreidingMorseOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj96_cut_omp.cpp b/src/USER-OMP/pair_lj96_cut_omp.cpp index 1cca674369..9ba8e09a54 100644 --- a/src/USER-OMP/pair_lj96_cut_omp.cpp +++ b/src/USER-OMP/pair_lj96_cut_omp.cpp @@ -37,9 +37,7 @@ PairLJ96CutOMP::PairLJ96CutOMP(LAMMPS *lmp) : void PairLJ96CutOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp index 2f72f3851e..3dc9b77c0f 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp @@ -36,9 +36,7 @@ PairLJCharmmCoulCharmmImplicitOMP::PairLJCharmmCoulCharmmImplicitOMP(LAMMPS *lmp void PairLJCharmmCoulCharmmImplicitOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp index b61a80a178..f9230996f0 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp @@ -36,9 +36,7 @@ PairLJCharmmCoulCharmmOMP::PairLJCharmmCoulCharmmOMP(LAMMPS *lmp) : void PairLJCharmmCoulCharmmOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp index 5351ab9aea..4bdaa3519f 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp @@ -37,9 +37,7 @@ PairLJCharmmCoulLongOMP::PairLJCharmmCoulLongOMP(LAMMPS *lmp) : void PairLJCharmmCoulLongOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp index ea5d739e49..1f6daf052c 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp @@ -37,9 +37,7 @@ PairLJCharmmCoulLongSoftOMP::PairLJCharmmCoulLongSoftOMP(LAMMPS *lmp) : void PairLJCharmmCoulLongSoftOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp index 3baa9597a8..eab62d919e 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp @@ -42,9 +42,7 @@ void PairLJCharmmCoulMSMOMP::compute(int eflag, int vflag) error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' " "with OMP MSM Pair styles"); - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp b/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp index 38390918c7..b9ffad134b 100644 --- a/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp @@ -36,9 +36,7 @@ PairLJClass2CoulCutOMP::PairLJClass2CoulCutOMP(LAMMPS *lmp) : void PairLJClass2CoulCutOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp b/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp index f47672c9bc..e5995363ad 100644 --- a/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp @@ -44,9 +44,7 @@ PairLJClass2CoulLongOMP::PairLJClass2CoulLongOMP(LAMMPS *lmp) : void PairLJClass2CoulLongOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_class2_omp.cpp b/src/USER-OMP/pair_lj_class2_omp.cpp index 7ab4626c3e..67715572ae 100644 --- a/src/USER-OMP/pair_lj_class2_omp.cpp +++ b/src/USER-OMP/pair_lj_class2_omp.cpp @@ -36,9 +36,7 @@ PairLJClass2OMP::PairLJClass2OMP(LAMMPS *lmp) : void PairLJClass2OMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_cubic_omp.cpp b/src/USER-OMP/pair_lj_cubic_omp.cpp index 3e8adb33b8..5fa4f92f45 100644 --- a/src/USER-OMP/pair_lj_cubic_omp.cpp +++ b/src/USER-OMP/pair_lj_cubic_omp.cpp @@ -37,9 +37,7 @@ PairLJCubicOMP::PairLJCubicOMP(LAMMPS *lmp) : void PairLJCubicOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp index ea560a09bf..69cc2d3042 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp @@ -36,9 +36,7 @@ PairLJCutCoulCutOMP::PairLJCutCoulCutOMP(LAMMPS *lmp) : void PairLJCutCoulCutOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp index 4ef12bb1bb..5dfa414bd4 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp @@ -36,9 +36,7 @@ PairLJCutCoulCutSoftOMP::PairLJCutCoulCutSoftOMP(LAMMPS *lmp) : void PairLJCutCoulCutSoftOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp index 9163e98edd..4644e565a7 100644 --- a/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp @@ -36,9 +36,7 @@ PairLJCutCoulDebyeOMP::PairLJCutCoulDebyeOMP(LAMMPS *lmp) : void PairLJCutCoulDebyeOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp index 9d9c098f87..13d877ec07 100644 --- a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp @@ -46,9 +46,7 @@ PairLJCutCoulDSFOMP::PairLJCutCoulDSFOMP(LAMMPS *lmp) : void PairLJCutCoulDSFOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp index d2eaae4ca4..d4fe5fd2a7 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp @@ -45,9 +45,7 @@ PairLJCutCoulLongOMP::PairLJCutCoulLongOMP(LAMMPS *lmp) : void PairLJCutCoulLongOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp index 725bfe4724..4a0ef73f60 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp @@ -45,9 +45,7 @@ PairLJCutCoulLongSoftOMP::PairLJCutCoulLongSoftOMP(LAMMPS *lmp) : void PairLJCutCoulLongSoftOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp index 234204af93..4c34b73622 100644 --- a/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp @@ -42,9 +42,7 @@ void PairLJCutCoulMSMOMP::compute(int eflag, int vflag) error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' " "with OMP MSM Pair styles"); - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp index 36ef9d54f9..052be0a2fa 100644 --- a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp @@ -38,9 +38,7 @@ PairLJCutCoulWolfOMP::PairLJCutCoulWolfOMP(LAMMPS *lmp) : void PairLJCutCoulWolfOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp index d4145d9835..55359db3be 100644 --- a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp @@ -36,9 +36,7 @@ PairLJCutDipoleCutOMP::PairLJCutDipoleCutOMP(LAMMPS *lmp) : void PairLJCutDipoleCutOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_omp.cpp index 319257b56b..34068185d2 100644 --- a/src/USER-OMP/pair_lj_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_omp.cpp @@ -37,9 +37,7 @@ PairLJCutOMP::PairLJCutOMP(LAMMPS *lmp) : void PairLJCutOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_cut_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_soft_omp.cpp index 7698f19b95..9bbe58146c 100644 --- a/src/USER-OMP/pair_lj_cut_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_soft_omp.cpp @@ -37,9 +37,7 @@ PairLJCutSoftOMP::PairLJCutSoftOMP(LAMMPS *lmp) : void PairLJCutSoftOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp index 536d5bcb86..85cab4fe7b 100644 --- a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp @@ -57,9 +57,7 @@ PairLJCutTholeLongOMP::PairLJCutTholeLongOMP(LAMMPS *lmp) : void PairLJCutTholeLongOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp index 619e970bb0..288724cd77 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp @@ -62,8 +62,7 @@ PairLJCutTIP4PCutOMP::~PairLJCutTIP4PCutOMP() void PairLJCutTIP4PCutOMP::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nlocal = atom->nlocal; const int nall = nlocal + atom->nghost; diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp index ca8f450dc6..e2c1da1a89 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp @@ -62,8 +62,7 @@ PairLJCutTIP4PLongOMP::~PairLJCutTIP4PLongOMP() void PairLJCutTIP4PLongOMP::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nlocal = atom->nlocal; const int nall = nlocal + atom->nghost; diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp index 80b17fba96..6baba8aec4 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp @@ -62,8 +62,7 @@ PairLJCutTIP4PLongSoftOMP::~PairLJCutTIP4PLongSoftOMP() void PairLJCutTIP4PLongSoftOMP::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nlocal = atom->nlocal; const int nall = nlocal + atom->nghost; diff --git a/src/USER-OMP/pair_lj_expand_omp.cpp b/src/USER-OMP/pair_lj_expand_omp.cpp index 064ea97809..6c6ddb045e 100644 --- a/src/USER-OMP/pair_lj_expand_omp.cpp +++ b/src/USER-OMP/pair_lj_expand_omp.cpp @@ -36,9 +36,7 @@ PairLJExpandOMP::PairLJExpandOMP(LAMMPS *lmp) : void PairLJExpandOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp index c87f369d11..77c5bc0da0 100644 --- a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp +++ b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp @@ -36,9 +36,7 @@ PairLJGromacsCoulGromacsOMP::PairLJGromacsCoulGromacsOMP(LAMMPS *lmp) : void PairLJGromacsCoulGromacsOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_gromacs_omp.cpp b/src/USER-OMP/pair_lj_gromacs_omp.cpp index 1d7cec5eef..15bcb08eed 100644 --- a/src/USER-OMP/pair_lj_gromacs_omp.cpp +++ b/src/USER-OMP/pair_lj_gromacs_omp.cpp @@ -36,9 +36,7 @@ PairLJGromacsOMP::PairLJGromacsOMP(LAMMPS *lmp) : void PairLJGromacsOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_long_coul_long_omp.cpp b/src/USER-OMP/pair_lj_long_coul_long_omp.cpp index 391840285b..c9edc087b6 100644 --- a/src/USER-OMP/pair_lj_long_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_long_coul_long_omp.cpp @@ -46,9 +46,8 @@ PairLJLongCoulLongOMP::PairLJLongCoulLongOMP(LAMMPS *lmp) : void PairLJLongCoulLongOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); + const int order1 = ewald_order&(1<<1); const int order6 = ewald_order&(1<<6); diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp index 19278d19bb..6d7c5b5638 100644 --- a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp @@ -63,9 +63,7 @@ PairLJLongTIP4PLongOMP::~PairLJLongTIP4PLongOMP() void PairLJLongTIP4PLongOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); // reallocate hneigh_thr & newsite_thr if necessary // initialize hneigh_thr[0] to -1 on steps when reneighboring occured diff --git a/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp b/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp index c87f26204e..16c87d5ed4 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp @@ -38,9 +38,7 @@ PairLJSDKCoulLongOMP::PairLJSDKCoulLongOMP(LAMMPS *lmp) : void PairLJSDKCoulLongOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp index 8ff0cfe921..1002cc193e 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp @@ -44,9 +44,7 @@ void PairLJSDKCoulMSMOMP::compute(int eflag, int vflag) error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' " "with OMP MSM Pair styles"); - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_sdk_omp.cpp b/src/USER-OMP/pair_lj_sdk_omp.cpp index e107399316..1e64973cbb 100644 --- a/src/USER-OMP/pair_lj_sdk_omp.cpp +++ b/src/USER-OMP/pair_lj_sdk_omp.cpp @@ -40,9 +40,7 @@ PairLJSDKOMP::PairLJSDKOMP(LAMMPS *lmp) : void PairLJSDKOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp index 250f6ff272..aea22fc4df 100644 --- a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp +++ b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp @@ -36,9 +36,7 @@ PairLJSFDipoleSFOMP::PairLJSFDipoleSFOMP(LAMMPS *lmp) : void PairLJSFDipoleSFOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_smooth_linear_omp.cpp b/src/USER-OMP/pair_lj_smooth_linear_omp.cpp index b06de641f5..420c55b0ed 100644 --- a/src/USER-OMP/pair_lj_smooth_linear_omp.cpp +++ b/src/USER-OMP/pair_lj_smooth_linear_omp.cpp @@ -36,9 +36,7 @@ PairLJSmoothLinearOMP::PairLJSmoothLinearOMP(LAMMPS *lmp) : void PairLJSmoothLinearOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lj_smooth_omp.cpp b/src/USER-OMP/pair_lj_smooth_omp.cpp index 36935616bf..d61dc19ff1 100644 --- a/src/USER-OMP/pair_lj_smooth_omp.cpp +++ b/src/USER-OMP/pair_lj_smooth_omp.cpp @@ -36,9 +36,7 @@ PairLJSmoothOMP::PairLJSmoothOMP(LAMMPS *lmp) : void PairLJSmoothOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lubricate_omp.cpp b/src/USER-OMP/pair_lubricate_omp.cpp index a7f9fc65b5..132dbc575e 100644 --- a/src/USER-OMP/pair_lubricate_omp.cpp +++ b/src/USER-OMP/pair_lubricate_omp.cpp @@ -54,9 +54,7 @@ PairLubricateOMP::~PairLubricateOMP() void PairLubricateOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_lubricate_poly_omp.cpp b/src/USER-OMP/pair_lubricate_poly_omp.cpp index 3f0ef1dba6..3a5f03364d 100644 --- a/src/USER-OMP/pair_lubricate_poly_omp.cpp +++ b/src/USER-OMP/pair_lubricate_poly_omp.cpp @@ -54,9 +54,7 @@ PairLubricatePolyOMP::~PairLubricatePolyOMP() void PairLubricatePolyOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_meam_spline_omp.cpp b/src/USER-OMP/pair_meam_spline_omp.cpp index dfc3b978a2..e9307c8666 100644 --- a/src/USER-OMP/pair_meam_spline_omp.cpp +++ b/src/USER-OMP/pair_meam_spline_omp.cpp @@ -39,9 +39,7 @@ PairMEAMSplineOMP::PairMEAMSplineOMP(LAMMPS *lmp) : void PairMEAMSplineOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_morse_omp.cpp b/src/USER-OMP/pair_morse_omp.cpp index 922b67b463..bf57019f11 100644 --- a/src/USER-OMP/pair_morse_omp.cpp +++ b/src/USER-OMP/pair_morse_omp.cpp @@ -36,9 +36,7 @@ PairMorseOMP::PairMorseOMP(LAMMPS *lmp) : void PairMorseOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_morse_smooth_linear_omp.cpp b/src/USER-OMP/pair_morse_smooth_linear_omp.cpp index 61cef69c37..5ba6acb439 100644 --- a/src/USER-OMP/pair_morse_smooth_linear_omp.cpp +++ b/src/USER-OMP/pair_morse_smooth_linear_omp.cpp @@ -40,9 +40,7 @@ PairMorseSmoothLinearOMP::PairMorseSmoothLinearOMP(LAMMPS *lmp) : void PairMorseSmoothLinearOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp b/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp index fcbf5dbabb..d62b4e5c62 100644 --- a/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp @@ -36,9 +36,7 @@ PairNMCutCoulCutOMP::PairNMCutCoulCutOMP(LAMMPS *lmp) : void PairNMCutCoulCutOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp b/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp index b31387dbfe..a8696c74a1 100644 --- a/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp +++ b/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp @@ -44,9 +44,7 @@ PairNMCutCoulLongOMP::PairNMCutCoulLongOMP(LAMMPS *lmp) : void PairNMCutCoulLongOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_nm_cut_omp.cpp b/src/USER-OMP/pair_nm_cut_omp.cpp index 79cd046311..9304b10ef0 100644 --- a/src/USER-OMP/pair_nm_cut_omp.cpp +++ b/src/USER-OMP/pair_nm_cut_omp.cpp @@ -36,9 +36,7 @@ PairNMCutOMP::PairNMCutOMP(LAMMPS *lmp) : void PairNMCutOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_peri_lps_omp.cpp b/src/USER-OMP/pair_peri_lps_omp.cpp index 7b174face7..61db45363e 100644 --- a/src/USER-OMP/pair_peri_lps_omp.cpp +++ b/src/USER-OMP/pair_peri_lps_omp.cpp @@ -45,9 +45,7 @@ PairPeriLPSOMP::PairPeriLPSOMP(LAMMPS *lmp) : void PairPeriLPSOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_peri_pmb_omp.cpp b/src/USER-OMP/pair_peri_pmb_omp.cpp index 8199d8aa47..b1816e4052 100644 --- a/src/USER-OMP/pair_peri_pmb_omp.cpp +++ b/src/USER-OMP/pair_peri_pmb_omp.cpp @@ -43,9 +43,7 @@ PairPeriPMBOMP::PairPeriPMBOMP(LAMMPS *lmp) : void PairPeriPMBOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp index 63beb61be6..7f2db420bf 100644 --- a/src/USER-OMP/pair_reaxc_omp.cpp +++ b/src/USER-OMP/pair_reaxc_omp.cpp @@ -191,8 +191,7 @@ void PairReaxCOMP::compute(int eflag, int vflag) int *num_hbonds = fix_reax->num_hbonds; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else ev_unset(); + ev_init(eflag,vflag); if (vflag_global) control->virial = 1; else control->virial = 0; diff --git a/src/USER-OMP/pair_resquared_omp.cpp b/src/USER-OMP/pair_resquared_omp.cpp index 1736e794f5..d9e0059a9f 100644 --- a/src/USER-OMP/pair_resquared_omp.cpp +++ b/src/USER-OMP/pair_resquared_omp.cpp @@ -38,9 +38,7 @@ PairRESquaredOMP::PairRESquaredOMP(LAMMPS *lmp) : void PairRESquaredOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_soft_omp.cpp b/src/USER-OMP/pair_soft_omp.cpp index a860ad97d9..eb151bc0df 100644 --- a/src/USER-OMP/pair_soft_omp.cpp +++ b/src/USER-OMP/pair_soft_omp.cpp @@ -40,9 +40,7 @@ PairSoftOMP::PairSoftOMP(LAMMPS *lmp) : void PairSoftOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_sw_omp.cpp b/src/USER-OMP/pair_sw_omp.cpp index e323fc4c37..745b3a1f04 100644 --- a/src/USER-OMP/pair_sw_omp.cpp +++ b/src/USER-OMP/pair_sw_omp.cpp @@ -37,9 +37,7 @@ PairSWOMP::PairSWOMP(LAMMPS *lmp) : void PairSWOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_table_omp.cpp b/src/USER-OMP/pair_table_omp.cpp index d27456e1b5..b55817e75c 100644 --- a/src/USER-OMP/pair_table_omp.cpp +++ b/src/USER-OMP/pair_table_omp.cpp @@ -37,9 +37,7 @@ PairTableOMP::PairTableOMP(LAMMPS *lmp) : void PairTableOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp index fad077ca12..a11bd87640 100644 --- a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp +++ b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp @@ -36,9 +36,7 @@ PairTersoffMODCOMP::PairTersoffMODCOMP(LAMMPS *lmp) : void PairTersoffMODCOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = vflag_atom = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_tersoff_mod_omp.cpp b/src/USER-OMP/pair_tersoff_mod_omp.cpp index 04e54c6e69..da22110c1c 100644 --- a/src/USER-OMP/pair_tersoff_mod_omp.cpp +++ b/src/USER-OMP/pair_tersoff_mod_omp.cpp @@ -36,9 +36,7 @@ PairTersoffMODOMP::PairTersoffMODOMP(LAMMPS *lmp) : void PairTersoffMODOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = vflag_atom = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_tersoff_omp.cpp b/src/USER-OMP/pair_tersoff_omp.cpp index a5afdc7509..661f15d64d 100644 --- a/src/USER-OMP/pair_tersoff_omp.cpp +++ b/src/USER-OMP/pair_tersoff_omp.cpp @@ -37,9 +37,7 @@ PairTersoffOMP::PairTersoffOMP(LAMMPS *lmp) : void PairTersoffOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = vflag_atom = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_tersoff_table_omp.cpp b/src/USER-OMP/pair_tersoff_table_omp.cpp index de045f9c62..7e83814f95 100644 --- a/src/USER-OMP/pair_tersoff_table_omp.cpp +++ b/src/USER-OMP/pair_tersoff_table_omp.cpp @@ -61,9 +61,7 @@ PairTersoffTableOMP::~PairTersoffTableOMP() void PairTersoffTableOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = vflag_atom = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_tip4p_cut_omp.cpp b/src/USER-OMP/pair_tip4p_cut_omp.cpp index 85589cf043..1900ed4394 100644 --- a/src/USER-OMP/pair_tip4p_cut_omp.cpp +++ b/src/USER-OMP/pair_tip4p_cut_omp.cpp @@ -62,8 +62,7 @@ PairTIP4PCutOMP::~PairTIP4PCutOMP() void PairTIP4PCutOMP::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; diff --git a/src/USER-OMP/pair_tip4p_long_omp.cpp b/src/USER-OMP/pair_tip4p_long_omp.cpp index c6c4bfe5fc..ee65937c46 100644 --- a/src/USER-OMP/pair_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_tip4p_long_omp.cpp @@ -62,8 +62,7 @@ PairTIP4PLongOMP::~PairTIP4PLongOMP() void PairTIP4PLongOMP::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nlocal = atom->nlocal; const int nall = nlocal + atom->nghost; diff --git a/src/USER-OMP/pair_tip4p_long_soft_omp.cpp b/src/USER-OMP/pair_tip4p_long_soft_omp.cpp index 7e9d3b6dff..adb984a2cd 100644 --- a/src/USER-OMP/pair_tip4p_long_soft_omp.cpp +++ b/src/USER-OMP/pair_tip4p_long_soft_omp.cpp @@ -62,8 +62,7 @@ PairTIP4PLongSoftOMP::~PairTIP4PLongSoftOMP() void PairTIP4PLongSoftOMP::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nlocal = atom->nlocal; const int nall = nlocal + atom->nghost; diff --git a/src/USER-OMP/pair_ufm_omp.cpp b/src/USER-OMP/pair_ufm_omp.cpp index ff258b5b3b..08d8cc15f9 100644 --- a/src/USER-OMP/pair_ufm_omp.cpp +++ b/src/USER-OMP/pair_ufm_omp.cpp @@ -38,9 +38,7 @@ PairUFMOMP::PairUFMOMP(LAMMPS *lmp) : void PairUFMOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_vashishta_omp.cpp b/src/USER-OMP/pair_vashishta_omp.cpp index 194a3e2d86..28104013f0 100644 --- a/src/USER-OMP/pair_vashishta_omp.cpp +++ b/src/USER-OMP/pair_vashishta_omp.cpp @@ -37,9 +37,7 @@ PairVashishtaOMP::PairVashishtaOMP(LAMMPS *lmp) : void PairVashishtaOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_vashishta_table_omp.cpp b/src/USER-OMP/pair_vashishta_table_omp.cpp index e0d96d8bb6..b044902ebe 100644 --- a/src/USER-OMP/pair_vashishta_table_omp.cpp +++ b/src/USER-OMP/pair_vashishta_table_omp.cpp @@ -37,9 +37,7 @@ PairVashishtaTableOMP::PairVashishtaTableOMP(LAMMPS *lmp) : void PairVashishtaTableOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_yukawa_colloid_omp.cpp b/src/USER-OMP/pair_yukawa_colloid_omp.cpp index c1d2133a1c..86314ce7b8 100644 --- a/src/USER-OMP/pair_yukawa_colloid_omp.cpp +++ b/src/USER-OMP/pair_yukawa_colloid_omp.cpp @@ -36,9 +36,7 @@ PairYukawaColloidOMP::PairYukawaColloidOMP(LAMMPS *lmp) : void PairYukawaColloidOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_yukawa_omp.cpp b/src/USER-OMP/pair_yukawa_omp.cpp index cbfd627f97..add81e9b04 100644 --- a/src/USER-OMP/pair_yukawa_omp.cpp +++ b/src/USER-OMP/pair_yukawa_omp.cpp @@ -36,9 +36,7 @@ PairYukawaOMP::PairYukawaOMP(LAMMPS *lmp) : void PairYukawaOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/pair_zbl_omp.cpp b/src/USER-OMP/pair_zbl_omp.cpp index 788679434b..f6856c4fa0 100644 --- a/src/USER-OMP/pair_zbl_omp.cpp +++ b/src/USER-OMP/pair_zbl_omp.cpp @@ -37,9 +37,7 @@ PairZBLOMP::PairZBLOMP(LAMMPS *lmp) : void PairZBLOMP::compute(int eflag, int vflag) { - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp index fce6313754..c3b03bc5e0 100644 --- a/src/USER-QUIP/pair_quip.cpp +++ b/src/USER-QUIP/pair_quip.cpp @@ -75,8 +75,7 @@ void PairQUIP::compute(int eflag, int vflag) double *quip_local_e, *quip_force, *quip_local_virial, *quip_virial, quip_energy, *lattice; - if (eflag || vflag) ev_setup(eflag,vflag); - else ev_unset(); + ev_init(eflag,vflag); inum = list->inum; ilist = list->ilist; diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp index b68e0d0779..b9d488d8cf 100644 --- a/src/USER-REAXC/pair_reaxc.cpp +++ b/src/USER-REAXC/pair_reaxc.cpp @@ -497,8 +497,7 @@ void PairReaxC::compute(int eflag, int vflag) int *num_hbonds = fix_reax->num_hbonds; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else ev_unset(); + ev_init(eflag,vflag); if (vflag_global) control->virial = 1; else control->virial = 0; diff --git a/src/USER-SCAFACOS/scafacos.cpp b/src/USER-SCAFACOS/scafacos.cpp index 4b8e10123c..497442fbe8 100644 --- a/src/USER-SCAFACOS/scafacos.cpp +++ b/src/USER-SCAFACOS/scafacos.cpp @@ -197,12 +197,7 @@ void Scafacos::compute(int eflag, int vflag) fcs_set_redistribute((FCS)fcs,0); } - if (eflag || vflag) ev_setup(eflag,vflag); - else - { - eflag_atom = 0; - vflag_global = 0; - } + ev_init(eflag,vflag); // grow xpbc, epot, efield if necessary diff --git a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp index 7cfc950eff..db80debe51 100644 --- a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp +++ b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp @@ -71,8 +71,7 @@ void PairSDPDTaitwaterIsothermal::compute (int eflag, int vflag) { double rsq, tmp, wfd, delVdotDelR; double prefactor, wiener[3][3], f_random[3]; - if (eflag || vflag) ev_setup (eflag, vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); double **v = atom->vest; double **x = atom->x; diff --git a/src/USER-SMD/pair_smd_hertz.cpp b/src/USER-SMD/pair_smd_hertz.cpp index 13f48e995e..541be9f05c 100644 --- a/src/USER-SMD/pair_smd_hertz.cpp +++ b/src/USER-SMD/pair_smd_hertz.cpp @@ -87,10 +87,7 @@ void PairHertz::compute(int eflag, int vflag) { double *rmass = atom->rmass; evdwl = 0.0; - if (eflag || vflag) - ev_setup(eflag, vflag); - else - evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); double **f = atom->f; double **x = atom->x; diff --git a/src/USER-SMD/pair_smd_tlsph.cpp b/src/USER-SMD/pair_smd_tlsph.cpp index ab6b7d2785..ac67a3279a 100644 --- a/src/USER-SMD/pair_smd_tlsph.cpp +++ b/src/USER-SMD/pair_smd_tlsph.cpp @@ -448,10 +448,7 @@ void PairTlsph::ComputeForces(int eflag, int vflag) { Matrix3d eye; eye.setIdentity(); - if (eflag || vflag) - ev_setup(eflag, vflag); - else - evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); /* * iterate over pairs of particles i, j and assign forces using PK1 stress tensor diff --git a/src/USER-SMD/pair_smd_triangulated_surface.cpp b/src/USER-SMD/pair_smd_triangulated_surface.cpp index e40c876ec3..d3a4983379 100644 --- a/src/USER-SMD/pair_smd_triangulated_surface.cpp +++ b/src/USER-SMD/pair_smd_triangulated_surface.cpp @@ -96,10 +96,7 @@ void PairTriSurf::compute(int eflag, int vflag) { Vector2d w2d, rhs; evdwl = 0.0; - if (eflag || vflag) - ev_setup(eflag, vflag); - else - evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); tagint *mol = atom->molecule; double **f = atom->f; diff --git a/src/USER-SMD/pair_smd_ulsph.cpp b/src/USER-SMD/pair_smd_ulsph.cpp index 50af6e2356..2c4a2de989 100644 --- a/src/USER-SMD/pair_smd_ulsph.cpp +++ b/src/USER-SMD/pair_smd_ulsph.cpp @@ -386,10 +386,7 @@ void PairULSPH::compute(int eflag, int vflag) { int k; SelfAdjointEigenSolver < Matrix3d > es; - if (eflag || vflag) - ev_setup(eflag, vflag); - else - evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); if (atom->nmax > nmax) { //printf("... allocating in compute with nmax = %d\n", atom->nmax); diff --git a/src/USER-SMTBQ/pair_smtbq.cpp b/src/USER-SMTBQ/pair_smtbq.cpp index 5c3189fc31..ba7f8eb88c 100644 --- a/src/USER-SMTBQ/pair_smtbq.cpp +++ b/src/USER-SMTBQ/pair_smtbq.cpp @@ -899,8 +899,7 @@ void PairSMTBQ::compute(int eflag, int vflag) evdwl = ecoul = ecovtot = ErepOO = ErepMO = Eion = 0.0; Eself = 0.0; - if (eflag || vflag) { ev_setup(eflag,vflag); } - else { evflag = vflag_fdotr = vflag_atom = 0; } + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-SPH/pair_sph_heatconduction.cpp b/src/USER-SPH/pair_sph_heatconduction.cpp index c93e8040b2..bafa26be89 100644 --- a/src/USER-SPH/pair_sph_heatconduction.cpp +++ b/src/USER-SPH/pair_sph_heatconduction.cpp @@ -52,10 +52,7 @@ void PairSPHHeatConduction::compute(int eflag, int vflag) { double imass, jmass, h, ih, ihsq; double rsq, wfd, D, deltaE; - if (eflag || vflag) - ev_setup(eflag, vflag); - else - evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); double **x = atom->x; double *e = atom->e; diff --git a/src/USER-SPH/pair_sph_idealgas.cpp b/src/USER-SPH/pair_sph_idealgas.cpp index d12ee06736..db5ec964bc 100644 --- a/src/USER-SPH/pair_sph_idealgas.cpp +++ b/src/USER-SPH/pair_sph_idealgas.cpp @@ -53,10 +53,7 @@ void PairSPHIdealGas::compute(int eflag, int vflag) { double vxtmp, vytmp, vztmp, imass, jmass, fi, fj, fvisc, h, ih, ihsq; double rsq, wfd, delVdotDelR, mu, deltaE, ci, cj; - if (eflag || vflag) - ev_setup(eflag, vflag); - else - evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); double **v = atom->vest; double **x = atom->x; diff --git a/src/USER-SPH/pair_sph_lj.cpp b/src/USER-SPH/pair_sph_lj.cpp index 3a30ecb5fa..7d315c975c 100644 --- a/src/USER-SPH/pair_sph_lj.cpp +++ b/src/USER-SPH/pair_sph_lj.cpp @@ -53,10 +53,7 @@ void PairSPHLJ::compute(int eflag, int vflag) { double vxtmp, vytmp, vztmp, imass, jmass, fi, fj, fvisc, h, ih, ihsq, ihcub; double rsq, wfd, delVdotDelR, mu, deltaE, ci, cj, lrc; - if (eflag || vflag) - ev_setup(eflag, vflag); - else - evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); double **v = atom->vest; double **x = atom->x; diff --git a/src/USER-SPH/pair_sph_rhosum.cpp b/src/USER-SPH/pair_sph_rhosum.cpp index 896a422782..842dddc744 100644 --- a/src/USER-SPH/pair_sph_rhosum.cpp +++ b/src/USER-SPH/pair_sph_rhosum.cpp @@ -72,10 +72,7 @@ void PairSPHRhoSum::compute(int eflag, int vflag) { // neighbor list variables int inum, *ilist, *numneigh, **firstneigh; - if (eflag || vflag) - ev_setup(eflag, vflag); - else - evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); double **x = atom->x; double *rho = atom->rho; diff --git a/src/USER-SPH/pair_sph_taitwater.cpp b/src/USER-SPH/pair_sph_taitwater.cpp index 9d5a417e5b..cf3c0e914b 100644 --- a/src/USER-SPH/pair_sph_taitwater.cpp +++ b/src/USER-SPH/pair_sph_taitwater.cpp @@ -58,10 +58,7 @@ void PairSPHTaitwater::compute(int eflag, int vflag) { double vxtmp, vytmp, vztmp, imass, jmass, fi, fj, fvisc, h, ih, ihsq; double rsq, tmp, wfd, delVdotDelR, mu, deltaE; - if (eflag || vflag) - ev_setup(eflag, vflag); - else - evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); double **v = atom->vest; double **x = atom->x; diff --git a/src/USER-SPH/pair_sph_taitwater_morris.cpp b/src/USER-SPH/pair_sph_taitwater_morris.cpp index fb745ac7da..5cbaa5959f 100644 --- a/src/USER-SPH/pair_sph_taitwater_morris.cpp +++ b/src/USER-SPH/pair_sph_taitwater_morris.cpp @@ -58,10 +58,7 @@ void PairSPHTaitwaterMorris::compute(int eflag, int vflag) { double vxtmp, vytmp, vztmp, imass, jmass, fi, fj, fvisc, h, ih, ihsq, velx, vely, velz; double rsq, tmp, wfd, delVdotDelR, deltaE; - if (eflag || vflag) - ev_setup(eflag, vflag); - else - evflag = vflag_fdotr = 0; + ev_init(eflag, vflag); double **v = atom->vest; double **x = atom->x; diff --git a/src/USER-YAFF/angle_cross.cpp b/src/USER-YAFF/angle_cross.cpp index 6333c2f035..2e6731f494 100644 --- a/src/USER-YAFF/angle_cross.cpp +++ b/src/USER-YAFF/angle_cross.cpp @@ -67,8 +67,7 @@ void AngleCross::compute(int eflag, int vflag) double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22; eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-YAFF/angle_mm3.cpp b/src/USER-YAFF/angle_mm3.cpp index 4e44f10408..53cb11b5df 100644 --- a/src/USER-YAFF/angle_mm3.cpp +++ b/src/USER-YAFF/angle_mm3.cpp @@ -61,8 +61,7 @@ void AngleMM3::compute(int eflag, int vflag) double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; eangle = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-YAFF/bond_mm3.cpp b/src/USER-YAFF/bond_mm3.cpp index 1c464ff895..ee1ebcdd61 100644 --- a/src/USER-YAFF/bond_mm3.cpp +++ b/src/USER-YAFF/bond_mm3.cpp @@ -54,8 +54,7 @@ void BondMM3::compute(int eflag, int vflag) double rsq,r,dr,dr2,de_bond,K3,K4; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-YAFF/improper_distharm.cpp b/src/USER-YAFF/improper_distharm.cpp index 9a54afed9a..b45087a9ab 100644 --- a/src/USER-YAFF/improper_distharm.cpp +++ b/src/USER-YAFF/improper_distharm.cpp @@ -67,8 +67,7 @@ void ImproperDistHarm::compute(int eflag, int vflag) double domega,a; eimproper = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-YAFF/improper_sqdistharm.cpp b/src/USER-YAFF/improper_sqdistharm.cpp index 763d82f1c5..ae702820cb 100644 --- a/src/USER-YAFF/improper_sqdistharm.cpp +++ b/src/USER-YAFF/improper_sqdistharm.cpp @@ -67,8 +67,7 @@ void ImproperSQDistHarm::compute(int eflag, int vflag) double domega,a; eimproper = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp index 91c75d6945..f37dcc3ed1 100644 --- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp @@ -91,8 +91,7 @@ void PairLJSwitch3CoulGaussLong::compute(int eflag, int vflag) double rsq; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp index aa656e5b2d..931ed1d116 100644 --- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp @@ -91,8 +91,7 @@ void PairMM3Switch3CoulGaussLong::compute(int eflag, int vflag) double rsq; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/angle.h b/src/angle.h index 0247fa0ff8..3d8371242e 100644 --- a/src/angle.h +++ b/src/angle.h @@ -58,6 +58,10 @@ class Angle : protected Pointers { int vflag_either,vflag_global,vflag_atom; int maxeatom,maxvatom; + void ev_init(int eflag, int vflag, int alloc = 1) { + if (eflag||vflag) ev_setup(eflag, vflag, alloc); + else evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = 0; + } void ev_setup(int, int, int alloc = 1); void ev_tally(int, int, int, int, int, double, double *, double *, double, double, double, double, double, double); diff --git a/src/angle_hybrid.cpp b/src/angle_hybrid.cpp index c29eaac2ae..6afa7413b2 100644 --- a/src/angle_hybrid.cpp +++ b/src/angle_hybrid.cpp @@ -103,8 +103,7 @@ void AngleHybrid::compute(int eflag, int vflag) // set neighbor->anglelist to sub-style anglelist before call // accumulate sub-style global/peratom energy/virial in hybrid - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); for (m = 0; m < nstyles; m++) { neighbor->nanglelist = nanglelist[m]; diff --git a/src/angle_zero.cpp b/src/angle_zero.cpp index d7b7c9cdb5..6eb127fa58 100644 --- a/src/angle_zero.cpp +++ b/src/angle_zero.cpp @@ -47,8 +47,7 @@ AngleZero::~AngleZero() void AngleZero::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); } /* ---------------------------------------------------------------------- */ diff --git a/src/bond.h b/src/bond.h index 9c353a1a6d..8fb7040832 100644 --- a/src/bond.h +++ b/src/bond.h @@ -64,6 +64,10 @@ class Bond : protected Pointers { int vflag_either,vflag_global,vflag_atom; int maxeatom,maxvatom; + void ev_init(int eflag, int vflag, int alloc = 1) { + if (eflag||vflag) ev_setup(eflag, vflag, alloc); + else evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = 0; + } void ev_setup(int, int, int alloc = 1); void ev_tally(int, int, int, int, double, double, double, double, double); }; diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp index 4e5a26f731..65609b4b6e 100644 --- a/src/bond_hybrid.cpp +++ b/src/bond_hybrid.cpp @@ -103,8 +103,7 @@ void BondHybrid::compute(int eflag, int vflag) // set neighbor->bondlist to sub-style bondlist before call // accumulate sub-style global/peratom energy/virial in hybrid - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); for (m = 0; m < nstyles; m++) { neighbor->nbondlist = nbondlist[m]; diff --git a/src/bond_zero.cpp b/src/bond_zero.cpp index 9fcf300b21..0847cf9e6b 100644 --- a/src/bond_zero.cpp +++ b/src/bond_zero.cpp @@ -45,8 +45,7 @@ BondZero::~BondZero() void BondZero::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); } /* ---------------------------------------------------------------------- */ diff --git a/src/dihedral.h b/src/dihedral.h index 627104871b..f1b42008bf 100644 --- a/src/dihedral.h +++ b/src/dihedral.h @@ -56,6 +56,10 @@ class Dihedral : protected Pointers { int vflag_either,vflag_global,vflag_atom; int maxeatom,maxvatom; + void ev_init(int eflag, int vflag, int alloc = 1) { + if (eflag||vflag) ev_setup(eflag, vflag, alloc); + else evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = 0; + } void ev_setup(int, int, int alloc = 1); void ev_tally(int, int, int, int, int, int, double, double *, double *, double *, double, double, double, diff --git a/src/dihedral_hybrid.cpp b/src/dihedral_hybrid.cpp index b9107ac874..f3e4823d53 100644 --- a/src/dihedral_hybrid.cpp +++ b/src/dihedral_hybrid.cpp @@ -104,8 +104,7 @@ void DihedralHybrid::compute(int eflag, int vflag) // set neighbor->dihedrallist to sub-style dihedrallist before call // accumulate sub-style global/peratom energy/virial in hybrid - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); for (m = 0; m < nstyles; m++) { neighbor->ndihedrallist = ndihedrallist[m]; diff --git a/src/dihedral_zero.cpp b/src/dihedral_zero.cpp index 46facdb6db..8145d5f32d 100644 --- a/src/dihedral_zero.cpp +++ b/src/dihedral_zero.cpp @@ -44,8 +44,7 @@ DihedralZero::~DihedralZero() void DihedralZero::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); } /* ---------------------------------------------------------------------- */ diff --git a/src/fix.h b/src/fix.h index 21dfc955a8..7eaff38bd3 100644 --- a/src/fix.h +++ b/src/fix.h @@ -223,6 +223,10 @@ class Fix : protected Pointers { int dynamic; // recount atoms for temperature computes + void ev_init(int eflag, int vflag) { + if (eflag||vflag) ev_setup(eflag, vflag); + else evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = 0; + } void ev_setup(int, int); void ev_tally(int, int *, double, double, double *); void v_setup(int); diff --git a/src/fix_external.cpp b/src/fix_external.cpp index 5ac9206e7f..b1ffa65e49 100644 --- a/src/fix_external.cpp +++ b/src/fix_external.cpp @@ -141,8 +141,7 @@ void FixExternal::post_force(int vflag) bigint ntimestep = update->ntimestep; int eflag = eflag_caller; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); // invoke the callback in driver program // it will fill fexternal with forces diff --git a/src/improper.h b/src/improper.h index adcf6d29c8..d940b43a13 100644 --- a/src/improper.h +++ b/src/improper.h @@ -56,6 +56,10 @@ class Improper : protected Pointers { int vflag_either,vflag_global,vflag_atom; int maxeatom,maxvatom; + void ev_init(int eflag, int vflag, int alloc = 1) { + if (eflag||vflag) ev_setup(eflag, vflag, alloc); + else evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = 0; + } void ev_setup(int, int, int alloc = 1); void ev_tally(int, int, int, int, int, int, double, double *, double *, double *, double, double, double, diff --git a/src/improper_hybrid.cpp b/src/improper_hybrid.cpp index 3c17e42eaf..5fdcb42a96 100644 --- a/src/improper_hybrid.cpp +++ b/src/improper_hybrid.cpp @@ -104,8 +104,7 @@ void ImproperHybrid::compute(int eflag, int vflag) // set neighbor->improperlist to sub-style improperlist before call // accumulate sub-style global/peratom energy/virial in hybrid - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); for (m = 0; m < nstyles; m++) { neighbor->nimproperlist = nimproperlist[m]; diff --git a/src/improper_zero.cpp b/src/improper_zero.cpp index 8a1fa529c6..747dd57919 100644 --- a/src/improper_zero.cpp +++ b/src/improper_zero.cpp @@ -44,8 +44,7 @@ ImproperZero::~ImproperZero() void ImproperZero::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); } /* ---------------------------------------------------------------------- */ diff --git a/src/kspace.cpp b/src/kspace.cpp index 25491cd964..0144ea59a3 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -168,9 +168,7 @@ void KSpace::triclinic_check() void KSpace::compute_dummy(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = evflag_atom = eflag_global = vflag_global = - eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); } /* ---------------------------------------------------------------------- diff --git a/src/kspace.h b/src/kspace.h index f29659d0e8..2345cebf24 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -194,6 +194,10 @@ class KSpace : protected Pointers { int kx_ewald,ky_ewald,kz_ewald; // kspace settings for Ewald sum void pair_check(); + void ev_init(int eflag, int vflag, int alloc = 1) { + if (eflag||vflag) ev_setup(eflag, vflag, alloc); + else evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = 0; + } void ev_setup(int, int, int alloc = 1); double estimate_table_accuracy(double, double); }; diff --git a/src/pair.cpp b/src/pair.cpp index 44cf3a43ea..79b94ef597 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -688,8 +688,7 @@ double Pair::mix_distance(double sig1, double sig2) void Pair::compute_dummy(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); } /* ---------------------------------------------------------------------- */ diff --git a/src/pair.h b/src/pair.h index 27b6d41eef..5ce62f1b35 100644 --- a/src/pair.h +++ b/src/pair.h @@ -218,6 +218,10 @@ class Pair : protected Pointers { int copymode; // if set, do not deallocate during destruction // required when classes are used as functors by Kokkos + void ev_init(int eflag, int vflag, int alloc = 1) { + if (eflag||vflag) ev_setup(eflag, vflag, alloc); + else ev_unset(); + } virtual void ev_setup(int, int, int alloc = 1); void ev_unset(); void ev_tally_full(int, double, double, double, double, double, double); diff --git a/src/pair_beck.cpp b/src/pair_beck.cpp index d9c0fb902c..17731ebf0b 100644 --- a/src/pair_beck.cpp +++ b/src/pair_beck.cpp @@ -63,8 +63,7 @@ void PairBeck::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_born.cpp b/src/pair_born.cpp index 1a1db9dd90..78434c91f8 100644 --- a/src/pair_born.cpp +++ b/src/pair_born.cpp @@ -71,8 +71,7 @@ void PairBorn::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_born_coul_dsf.cpp b/src/pair_born_coul_dsf.cpp index be7f41ca2b..2e565897b5 100644 --- a/src/pair_born_coul_dsf.cpp +++ b/src/pair_born_coul_dsf.cpp @@ -77,8 +77,7 @@ void PairBornCoulDSF::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_born_coul_wolf.cpp b/src/pair_born_coul_wolf.cpp index 22dcfa9f2d..3bb0e39e57 100644 --- a/src/pair_born_coul_wolf.cpp +++ b/src/pair_born_coul_wolf.cpp @@ -76,8 +76,7 @@ void PairBornCoulWolf::compute(int eflag, int vflag) double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_buck.cpp b/src/pair_buck.cpp index 8b6d79234b..a3cf1a38d6 100644 --- a/src/pair_buck.cpp +++ b/src/pair_buck.cpp @@ -66,8 +66,7 @@ void PairBuck::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp index 7eecb62121..c472ab456f 100644 --- a/src/pair_buck_coul_cut.cpp +++ b/src/pair_buck_coul_cut.cpp @@ -71,8 +71,7 @@ void PairBuckCoulCut::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp index 8741abdb89..e7c0e0aabb 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -53,8 +53,7 @@ void PairCoulCut::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_coul_debye.cpp b/src/pair_coul_debye.cpp index 432a015598..c8afdabb93 100644 --- a/src/pair_coul_debye.cpp +++ b/src/pair_coul_debye.cpp @@ -40,8 +40,7 @@ void PairCoulDebye::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp index 8cd5f7fece..e487ff171c 100644 --- a/src/pair_coul_dsf.cpp +++ b/src/pair_coul_dsf.cpp @@ -68,8 +68,7 @@ void PairCoulDSF::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_coul_streitz.cpp b/src/pair_coul_streitz.cpp index 920770ed7f..244dccda12 100644 --- a/src/pair_coul_streitz.cpp +++ b/src/pair_coul_streitz.cpp @@ -412,8 +412,7 @@ void PairCoulStreitz::compute(int eflag, int vflag) ci_jfi = ci_fifj = dci_jfi = dci_fifj = 0.0; forcecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = vflag_atom = 0; + ev_init(eflag,vflag); inum = list->inum; ilist = list->ilist; diff --git a/src/pair_coul_wolf.cpp b/src/pair_coul_wolf.cpp index 762491166e..dbf21b8bee 100644 --- a/src/pair_coul_wolf.cpp +++ b/src/pair_coul_wolf.cpp @@ -64,8 +64,7 @@ void PairCoulWolf::compute(int eflag, int vflag) double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq; ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_dpd.cpp b/src/pair_dpd.cpp index 5c5fc4254b..914b4aee17 100644 --- a/src/pair_dpd.cpp +++ b/src/pair_dpd.cpp @@ -70,8 +70,7 @@ void PairDPD::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **v = atom->v; diff --git a/src/pair_dpd_tstat.cpp b/src/pair_dpd_tstat.cpp index f2c0b157ea..1207c954eb 100644 --- a/src/pair_dpd_tstat.cpp +++ b/src/pair_dpd_tstat.cpp @@ -43,8 +43,7 @@ void PairDPDTstat::compute(int eflag, int vflag) double rsq,r,rinv,dot,wd,randnum,factor_dpd; int *ilist,*jlist,*numneigh,**firstneigh; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); // adjust sigma if target T is changing diff --git a/src/pair_gauss.cpp b/src/pair_gauss.cpp index 426389753b..2d157d6cac 100644 --- a/src/pair_gauss.cpp +++ b/src/pair_gauss.cpp @@ -68,8 +68,7 @@ void PairGauss::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); int occ = 0; double **x = atom->x; diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 2b2304718c..4961ce35c6 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -1,3 +1,4 @@ + /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories @@ -95,9 +96,7 @@ void PairHybrid::compute(int eflag, int vflag) if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = eflag_global = vflag_global = - eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); // check if global component of incoming vflag = 2 // if so, reset vflag passed to substyle as if it were 0 diff --git a/src/pair_lj96_cut.cpp b/src/pair_lj96_cut.cpp index 457eba0e79..cefe9b87e0 100644 --- a/src/pair_lj96_cut.cpp +++ b/src/pair_lj96_cut.cpp @@ -73,8 +73,7 @@ void PairLJ96Cut::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; @@ -308,8 +307,7 @@ void PairLJ96Cut::compute_outer(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_lj_cubic.cpp b/src/pair_lj_cubic.cpp index 770caa6359..fdbfca608f 100644 --- a/src/pair_lj_cubic.cpp +++ b/src/pair_lj_cubic.cpp @@ -67,8 +67,7 @@ void PairLJCubic::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp index 13a546f5a5..2a0fcde3a5 100644 --- a/src/pair_lj_cut.cpp +++ b/src/pair_lj_cut.cpp @@ -73,8 +73,7 @@ void PairLJCut::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; @@ -305,8 +304,7 @@ void PairLJCut::compute_outer(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp index 15c06ab36a..6f2ba75309 100644 --- a/src/pair_lj_cut_coul_cut.cpp +++ b/src/pair_lj_cut_coul_cut.cpp @@ -67,8 +67,7 @@ void PairLJCutCoulCut::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_lj_cut_coul_debye.cpp b/src/pair_lj_cut_coul_debye.cpp index dfd866ca7a..cc6e92b2e3 100644 --- a/src/pair_lj_cut_coul_debye.cpp +++ b/src/pair_lj_cut_coul_debye.cpp @@ -37,8 +37,7 @@ void PairLJCutCoulDebye::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_lj_cut_coul_dsf.cpp b/src/pair_lj_cut_coul_dsf.cpp index a49af13fb2..a0f9824b7f 100644 --- a/src/pair_lj_cut_coul_dsf.cpp +++ b/src/pair_lj_cut_coul_dsf.cpp @@ -81,8 +81,7 @@ void PairLJCutCoulDSF::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_lj_cut_coul_wolf.cpp b/src/pair_lj_cut_coul_wolf.cpp index fc8a858ce1..2f796ded12 100644 --- a/src/pair_lj_cut_coul_wolf.cpp +++ b/src/pair_lj_cut_coul_wolf.cpp @@ -77,8 +77,7 @@ void PairLJCutCoulWolf::compute(int eflag, int vflag) evdwl = 0.0; ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp index 9aa58b3b88..662a1f8bd2 100644 --- a/src/pair_lj_expand.cpp +++ b/src/pair_lj_expand.cpp @@ -67,8 +67,7 @@ void PairLJExpand::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_lj_gromacs.cpp b/src/pair_lj_gromacs.cpp index 495e96c368..bd19966ea3 100644 --- a/src/pair_lj_gromacs.cpp +++ b/src/pair_lj_gromacs.cpp @@ -75,8 +75,7 @@ void PairLJGromacs::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_lj_gromacs_coul_gromacs.cpp b/src/pair_lj_gromacs_coul_gromacs.cpp index 414bfea92a..5821f26c81 100644 --- a/src/pair_lj_gromacs_coul_gromacs.cpp +++ b/src/pair_lj_gromacs_coul_gromacs.cpp @@ -72,8 +72,7 @@ void PairLJGromacsCoulGromacs::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_lj_smooth.cpp b/src/pair_lj_smooth.cpp index a12046bb3b..ecacadbffa 100644 --- a/src/pair_lj_smooth.cpp +++ b/src/pair_lj_smooth.cpp @@ -72,8 +72,7 @@ void PairLJSmooth::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 17c789bcee..265828c4cf 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -62,8 +62,7 @@ void PairLJSmoothLinear::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_mie_cut.cpp b/src/pair_mie_cut.cpp index c1e1c1ff50..231832dc48 100644 --- a/src/pair_mie_cut.cpp +++ b/src/pair_mie_cut.cpp @@ -75,8 +75,7 @@ void PairMIECut::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; @@ -310,8 +309,7 @@ void PairMIECut::compute_outer(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_morse.cpp b/src/pair_morse.cpp index c1031343e1..dca1834c14 100644 --- a/src/pair_morse.cpp +++ b/src/pair_morse.cpp @@ -59,8 +59,7 @@ void PairMorse::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_soft.cpp b/src/pair_soft.cpp index d1c51ac600..7602f7b925 100644 --- a/src/pair_soft.cpp +++ b/src/pair_soft.cpp @@ -58,8 +58,7 @@ void PairSoft::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_table.cpp b/src/pair_table.cpp index 04b1e4ceee..cf9e5c3bfb 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -74,8 +74,7 @@ void PairTable::compute(int eflag, int vflag) int tlm1 = tablength - 1; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_ufm.cpp b/src/pair_ufm.cpp index a9f076f504..226fb6e7d9 100644 --- a/src/pair_ufm.cpp +++ b/src/pair_ufm.cpp @@ -74,8 +74,7 @@ void PairUFM::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_yukawa.cpp b/src/pair_yukawa.cpp index af520fd3da..913afbd5a1 100644 --- a/src/pair_yukawa.cpp +++ b/src/pair_yukawa.cpp @@ -55,8 +55,7 @@ void PairYukawa::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_zbl.cpp b/src/pair_zbl.cpp index f23a1e5d56..254a82ea64 100644 --- a/src/pair_zbl.cpp +++ b/src/pair_zbl.cpp @@ -78,8 +78,7 @@ void PairZBL::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/pair_zero.cpp b/src/pair_zero.cpp index d423e196af..143808f598 100644 --- a/src/pair_zero.cpp +++ b/src/pair_zero.cpp @@ -50,8 +50,7 @@ PairZero::~PairZero() void PairZero::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); if (vflag_fdotr) virial_fdotr_compute(); }