}
}
-void parrinellorahman_pcoupl(FILE *fplog, gmx_large_int_t step,
+void parrinellorahman_pcoupl(FILE *fplog, gmx_int64_t step,
t_inputrec *ir, real dt, tensor pres,
tensor box, tensor box_rel, tensor boxv,
tensor M, matrix mu, gmx_bool bFirstStep)
mmul_ur0(invbox, t1, mu);
}
-void berendsen_pcoupl(FILE *fplog, gmx_large_int_t step,
+void berendsen_pcoupl(FILE *fplog, gmx_int64_t step,
t_inputrec *ir, real dt, tensor pres, matrix box,
matrix mu)
{
sfree(state);
}
-void trotter_update(t_inputrec *ir, gmx_large_int_t step, gmx_ekindata_t *ekind,
+void trotter_update(t_inputrec *ir, gmx_int64_t step, gmx_ekindata_t *ekind,
gmx_enerdata_t *enerd, t_state *state,
tensor vir, t_mdatoms *md,
t_extmass *MassQ, int **trotter_seqlist, int trotter_seqno)
int n, i, j, d, ntgrp, ngtc, gc = 0;
t_grp_tcstat *tcstat;
t_grpopts *opts;
- gmx_large_int_t step_eff;
+ gmx_int64_t step_eff;
real ecorr, pcorr, dvdlcorr;
real bmass, qmass, reft, kT, dt, nd;
tensor dumpres, dumvir;