diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp index 9681351ec1..b5dd688c9f 100644 --- a/src/KSPACE/pppm_stagger.cpp +++ b/src/KSPACE/pppm_stagger.cpp @@ -206,7 +206,7 @@ void PPPMStagger::compute(int eflag, int vflag) MPI_Allreduce(&energy,&energy_all,1,MPI_DOUBLE,MPI_SUM,world); energy = energy_all; - energy *= 0.5*volume/float(nstagger); + energy *= 0.5*volume/double(nstagger); energy -= g_ewald*qsqsum/MY_PIS + MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume); energy *= qscale; @@ -218,7 +218,7 @@ void PPPMStagger::compute(int eflag, int vflag) double virial_all[6]; MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world); for (i = 0; i < 6; i++) - virial[i] = 0.5*qscale*volume*virial_all[i]/float(nstagger); + virial[i] = 0.5*qscale*volume*virial_all[i]/double(nstagger); } // per-atom energy/virial @@ -806,7 +806,7 @@ void PPPMStagger::fieldforce_ik() // convert E-field to force - const double qfactor = qqrd2e * scale * q[i] / float(nstagger); + const double qfactor = qqrd2e * scale * q[i] / double(nstagger); f[i][0] += qfactor*ekx; f[i][1] += qfactor*eky; if (slabflag != 2) f[i][2] += qfactor*ekz; @@ -877,7 +877,7 @@ void PPPMStagger::fieldforce_ad() // convert E-field to force and subtract self forces - const double qfactor = qqrd2e * scale / float(nstagger); + const double qfactor = qqrd2e * scale / double(nstagger); s1 = x[i][0]*hx_inv + stagger; s2 = x[i][1]*hy_inv + stagger; @@ -952,14 +952,14 @@ void PPPMStagger::fieldforce_peratom() } } - if (eflag_atom) eatom[i] += q[i]*u/float(nstagger); + if (eflag_atom) eatom[i] += q[i]*u/double(nstagger); if (vflag_atom) { - vatom[i][0] += q[i]*v0/float(nstagger); - vatom[i][1] += q[i]*v1/float(nstagger); - vatom[i][2] += q[i]*v2/float(nstagger); - vatom[i][3] += q[i]*v3/float(nstagger); - vatom[i][4] += q[i]*v4/float(nstagger); - vatom[i][5] += q[i]*v5/float(nstagger); + vatom[i][0] += q[i]*v0/double(nstagger); + vatom[i][1] += q[i]*v1/double(nstagger); + vatom[i][2] += q[i]*v2/double(nstagger); + vatom[i][3] += q[i]*v3/double(nstagger); + vatom[i][4] += q[i]*v4/double(nstagger); + vatom[i][5] += q[i]*v5/double(nstagger); } } }