diff --git a/src/.gitignore b/src/.gitignore index 27f4f8a64c..c98fced1ca 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -150,10 +150,16 @@ /compute_spin.h /fix_langevin_spin.cpp /fix_langevin_spin.h +/fix_neb_spin.cpp +/fix_neb_spin.h /fix_nve_spin.cpp /fix_nve_spin.h /fix_precession_spin.cpp /fix_precession_spin.h +/min_spin.cpp +/min_spin.h +/neb_spin.cpp +/neb_spin.h /pair_spin.cpp /pair_spin.h /pair_spin_dmi.cpp @@ -187,6 +193,8 @@ /angle_cosine_shift_exp.h /angle_cosine_squared.cpp /angle_cosine_squared.h +/angle_cross.cpp +/angle_cross.h /angle_dipole.cpp /angle_dipole.h /angle_fourier.cpp @@ -195,6 +203,8 @@ /angle_fourier_simple.h /angle_harmonic.cpp /angle_harmonic.h +/angle_mm3.cpp +/angle_mm3.h /angle_quartic.cpp /angle_quartic.h /angle_sdk.cpp @@ -249,6 +259,8 @@ /bond_harmonic_shift.h /bond_harmonic_shift_cut.cpp /bond_harmonic_shift_cut.h +/bond_mm3.cpp +/bond_mm3.h /bond_morse.cpp /bond_morse.h /bond_nonlinear.cpp @@ -377,6 +389,8 @@ /dihedral_table.h /dihedral_table_cut.cpp /dihedral_table_cut.h +/dump_atom_adios.cpp +/dump_atom_adios.h /dump_atom_gz.cpp /dump_atom_gz.h /dump_xyz_gz.cpp @@ -387,6 +401,8 @@ /dump_cfg_gz.h /dump_cfg_mpiio.cpp /dump_cfg_mpiio.h +/dump_custom_adios.cpp +/dump_custom_adios.h /dump_custom_gz.cpp /dump_custom_gz.h /dump_custom_mpiio.cpp @@ -403,6 +419,8 @@ /dump_xtc.h /dump_xyz_mpiio.cpp /dump_xyz_mpiio.h +/dynamical_matrix.cpp +/dynamical_matrix.h /ewald.cpp /ewald.h /ewald_cg.cpp @@ -445,6 +463,8 @@ /fix_dpd_energy.h /fix_efield.cpp /fix_efield.h +/fix_electron_stopping.cpp +/fix_electron_stopping.h /fix_eos_cv.cpp /fix_eos_cv.h /fix_eos_table.cpp @@ -683,6 +703,10 @@ /improper_cvff.h /improper_distance.cpp /improper_distance.h +/improper_distharm.cpp +/improper_distharm.h +/improper_sqdistharm.cpp +/improper_sqdistharm.h /improper_fourier.cpp /improper_fourier.h /improper_harmonic.cpp @@ -805,6 +829,8 @@ /pair_gauss_cut.h /pair_gayberne.cpp /pair_gayberne.h +/pair_granular.cpp +/pair_granular.h /pair_gran_easy.cpp /pair_gran_easy.h /pair_gran_hertz_history.cpp @@ -829,6 +855,8 @@ /pair_kolmogorov_crespi_z.h /pair_lcbop.cpp /pair_lcbop.h +/pair_lebedeva_z.cpp +/pair_lebedeva_z.h /pair_line_lj.cpp /pair_line_lj.h /pair_list.cpp @@ -847,8 +875,14 @@ /pair_lj_class2.h /pair_lj_class2_coul_cut.cpp /pair_lj_class2_coul_cut.h +/pair_lj_class2_coul_cut_soft.cpp +/pair_lj_class2_coul_cut_soft.h /pair_lj_class2_coul_long.cpp /pair_lj_class2_coul_long.h +/pair_lj_class2_coul_long_soft.cpp +/pair_lj_class2_coul_long_soft.h +/pair_lj_class2_soft.cpp +/pair_lj_class2_soft.h /pair_lj_coul.cpp /pair_lj_coul.h /pair_coul_cut_soft.cpp @@ -893,6 +927,8 @@ /pair_lj_sdk_coul_msm.h /pair_lj_sf_dipole_sf.cpp /pair_lj_sf_dipole_sf.h +/pair_lj_switch3_coulgauss_long.cpp +/pair_lj_switch3_coulgauss_long.h /pair_lubricateU.cpp /pair_lubricateU.h /pair_lubricateU_poly.cpp @@ -901,12 +937,12 @@ /pair_lubricate_poly.h /pair_lubricate.cpp /pair_lubricate.h -/pair_meam.cpp -/pair_meam.h /pair_meam_spline.cpp /pair_meam_spline.h /pair_meam_sw_spline.cpp /pair_meam_sw_spline.h +/pair_mm3_switch3_coulgauss_long.cpp +/pair_mm3_switch3_coulgauss_long.h /pair_morse_soft.cpp /pair_morse_soft.h /pair_nb3b_harmonic.cpp diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp index 4aecc8453a..cdde211157 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp @@ -501,6 +501,7 @@ void PairLJCharmmfswCoulLong::compute_outer(int eflag, int vflag) if (rsq < cut_bothsq) { r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; if (rsq < cut_coulsq) { if (!ncoultablebits || rsq <= tabinnersq) { @@ -541,7 +542,6 @@ void PairLJCharmmfswCoulLong::compute_outer(int eflag, int vflag) } else forcecoul = 0.0; if (rsq < cut_ljsq && rsq > cut_in_off_sq) { - r6inv = r2inv*r2inv*r2inv; forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); if (rsq > cut_lj_innersq) { switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) * @@ -582,11 +582,10 @@ void PairLJCharmmfswCoulLong::compute_outer(int eflag, int vflag) } else ecoul = 0.0; if (rsq < cut_ljsq) { - r6inv = r2inv*r2inv*r2inv; evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); if (rsq > cut_lj_innersq) { - rinv = 1.0/r; - r3inv = rinv*rinv*rinv; + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; evdwl12 = lj3[itype][jtype]*cut_lj6*denom_lj12 * (r6inv - cut_lj6inv)*(r6inv - cut_lj6inv); evdwl6 = -lj4[itype][jtype]*cut_lj3*denom_lj6 * @@ -620,7 +619,6 @@ void PairLJCharmmfswCoulLong::compute_outer(int eflag, int vflag) } else forcecoul = 0.0; if (rsq <= cut_in_off_sq) { - r6inv = r2inv*r2inv*r2inv; forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); if (rsq > cut_lj_innersq) { switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) * diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp index 7dd56ffb76..c18b4c43b0 100644 --- a/src/MOLECULE/angle_table.cpp +++ b/src/MOLECULE/angle_table.cpp @@ -500,7 +500,7 @@ void AngleTable::param_extract(Table *tb, char *line) { tb->ninput = 0; tb->fpflag = 0; - tb->theta0 = 180.0; + tb->theta0 = MY_PI; char *word = strtok(line," \t\n\r\f"); while (word) { @@ -517,7 +517,7 @@ void AngleTable::param_extract(Table *tb, char *line) tb->fphi *= (180.0/MY_PI)*(180.0/MY_PI); } else if (strcmp(word,"EQ") == 0) { word = strtok(NULL," \t\n\r\f"); - tb->theta0 = atof(word); + tb->theta0 = atof(word)/180.0*MY_PI; } else { error->one(FLERR,"Invalid keyword in angle table parameters"); } diff --git a/src/PYTHON/Install.sh b/src/PYTHON/Install.sh index 9d2783ba0c..8c394d43ad 100755 --- a/src/PYTHON/Install.sh +++ b/src/PYTHON/Install.sh @@ -28,7 +28,7 @@ action () { # force rebuild of files using python header -touch ../python.h +touch ../lmppython.h # all package files with no dependencies