//! Print message about convergence of the EM
static void print_converged(FILE *fp, const char *alg, real ftol,
- gmx_int64_t count, gmx_bool bDone, gmx_int64_t nsteps,
+ int64_t count, gmx_bool bDone, int64_t nsteps,
const em_state_t *ems, double sqrtNumAtoms)
{
char buf[STEPSTRSIZE];
gmx_mdoutf_t outf,
gmx_bool bX, gmx_bool bF, const char *confout,
gmx_mtop_t *top_global,
- t_inputrec *ir, gmx_int64_t step,
+ t_inputrec *ir, int64_t step,
em_state_t *state,
t_state *state_global,
ObservablesHistory *observablesHistory)
em_state_t *ems1, real a, const PaddedRVecVector *force,
em_state_t *ems2,
gmx::Constraints *constr,
- gmx_int64_t count)
+ int64_t count)
{
t_state *s1, *s2;
*/
void run(em_state_t *ems, rvec mu_tot,
tensor vir, tensor pres,
- gmx_int64_t count, gmx_bool bFirst);
+ int64_t count, gmx_bool bFirst);
//! Handles logging.
FILE *fplog;
//! Handles communication.
void
EnergyEvaluator::run(em_state_t *ems, rvec mu_tot,
tensor vir, tensor pres,
- gmx_int64_t count, gmx_bool bFirst)
+ int64_t count, gmx_bool bFirst)
{
real t;
gmx_bool bNS;
size_t atom = atom_index[aid];
for (size_t d = 0; d < DIM; d++)
{
- gmx_int64_t step = 0;
+ int64_t step = 0;
int force_flags = GMX_FORCE_STATECHANGED | GMX_FORCE_ALLFORCES;
double t = 0;