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38 /* This file is completely threadsafe - keep it that way! */
48 #include "gmx_fatal.h"
52 #include "gmx_omp_nthreads.h"
54 void calc_mu(int start,int homenr,rvec x[],real q[],real qB[],
59 double mu_x, mu_y, mu_z;
63 mu_x = mu_y = mu_z = 0.0;
64 #pragma omp parallel for reduction(+: mu_x, mu_y, mu_z) schedule(static) \
65 num_threads(gmx_omp_nthreads_get(emntDefault))
66 for(i=start; i<end; i++)
68 mu_x += q[i]*x[i][XX];
69 mu_y += q[i]*x[i][YY];
70 mu_z += q[i]*x[i][ZZ];
76 for(m=0; (m<DIM); m++)
83 mu_x = mu_y = mu_z = 0.0;
84 #pragma omp parallel for reduction(+: mu_x, mu_y, mu_z) schedule(static) \
85 num_threads(gmx_omp_nthreads_get(emntDefault))
86 for(i=start; i<end; i++)
88 mu_x += qB[i]*x[i][XX];
89 mu_y += qB[i]*x[i][YY];
90 mu_z += qB[i]*x[i][ZZ];
92 mu_B[XX] = mu_x * ENM2DEBYE;
93 mu_B[YY] = mu_y * ENM2DEBYE;
94 mu_B[ZZ] = mu_z * ENM2DEBYE;
102 gmx_bool read_mu(FILE *fp,rvec mu,real *vol)
104 /* For backward compatibility */
107 if (fread(mmm,(size_t)(4*sizeof(real)),1,fp) != 1)