diff --git a/src/USER-MISC/angle_quartic.cpp b/src/USER-MISC/angle_quartic.cpp index 8c007143ff..c6ba466ef2 100644 --- a/src/USER-MISC/angle_quartic.cpp +++ b/src/USER-MISC/angle_quartic.cpp @@ -120,7 +120,7 @@ void AngleQuartic::compute(int eflag, int vflag) eangle = k2[type] * dtheta2 + k3[type] * dtheta3 + k4[type] * dtheta4; } - a = -2.0 * tk * s; + a = -tk * s; a11 = a*c / rsq1; a12 = -a / (r1*r2); a22 = a*c / rsq2; @@ -253,7 +253,7 @@ void AngleQuartic::read_restart(FILE *fp) void AngleQuartic::write_data(FILE *fp) { for (int i = 1; i <= atom->nangletypes; i++) - fprintf(fp,"%d %g %g %g %g\n",i,k2[i],k3[i],k4[i],theta0[i]/MY_PI*180.0); + fprintf(fp,"%d %g %g %g %g\n",i,theta0[i]/MY_PI*180.0,k2[i],k3[i],k4[i]); } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-OMP/angle_quartic_omp.cpp b/src/USER-OMP/angle_quartic_omp.cpp index 71de801dc5..7475277682 100644 --- a/src/USER-OMP/angle_quartic_omp.cpp +++ b/src/USER-OMP/angle_quartic_omp.cpp @@ -145,7 +145,7 @@ void AngleQuarticOMP::eval(int nfrom, int nto, ThrData * const thr) eangle = k2[type] * dtheta2 + k3[type] * dtheta3 + k4[type] * dtheta4; } - a = -2.0 * tk * s; + a = -tk * s; a11 = a*c / rsq1; a12 = -a / (r1*r2); a22 = a*c / rsq2;