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This commit is contained in:
Axel Kohlmeyer
2025-01-11 11:13:47 -05:00
parent 3731513576
commit 0d85c5c704
1 changed files with 59 additions and 0 deletions
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59
src/MISC/fix_imd.cpp
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@ -80,6 +80,8 @@ negotiate an appropriate license for such distribution."
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
/* re-usable integer hash table code with static linkage. */
/** hash table top level data structure */
@ -672,6 +674,7 @@ FixIMD::~FixIMD()
}
/* ---------------------------------------------------------------------- */
int FixIMD::setmask()
{
int mask = 0;
@ -682,6 +685,7 @@ int FixIMD::setmask()
}
/* ---------------------------------------------------------------------- */
void FixIMD::init()
{
if (utils::strmatch(update->integrate_style,"^respa"))
@ -771,6 +775,8 @@ void FixIMD::setup(int)
}
}
/* ---------------------------------------------------------------------- */
void FixIMD::setup_v2() {
/* nme: number of atoms in group on this MPI task
* nmax: max number of atoms in group across all MPI tasks
@ -858,6 +864,8 @@ void FixIMD::setup_v2() {
}
/* ---------------------------------------------------------------------- */
void FixIMD::setup_v3()
{
/* nme: number of atoms in group on this MPI task
@ -1026,12 +1034,15 @@ void FixIMD::post_force(int /*vflag*/)
}
/* ---------------------------------------------------------------------- */
void FixIMD::post_force_respa(int vflag, int ilevel, int /*iloop*/)
{
/* only process IMD on the outmost RESPA level. */
if (ilevel == nlevels_respa-1) post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixIMD::end_of_step()
{
if (imd_version == 3 && update->ntimestep % imd_trate == 0) {
@ -1041,11 +1052,14 @@ void FixIMD::end_of_step()
/* ---------------------------------------------------------------------- */
/* local memory usage. approximately. */
double FixIMD::memory_usage()
{
return static_cast<double>(num_coords+maxbuf+imd_forces)*size_one;
}
/* ---------------------------------------------------------------------- */
void FixIMD::handle_step_v2() {
/* check for reconnect */
@ -1358,6 +1372,8 @@ void FixIMD::handle_step_v2() {
}
/* ---------------------------------------------------------------------- */
void FixIMD::handle_client_input_v3() {
// IMDV3
@ -1542,6 +1558,8 @@ void FixIMD::handle_client_input_v3() {
}
}
/* ---------------------------------------------------------------------- */
void FixIMD::handle_output_v3() {
tagint *tag = atom->tag;
@ -1818,6 +1836,7 @@ int imdsock_init() {
#endif
}
/* ---------------------------------------------------------------------- */
void * imdsock_create() {
imdsocket * s;
@ -1836,6 +1855,8 @@ void * imdsock_create() {
return (void *) s;
}
/* ---------------------------------------------------------------------- */
int imdsock_bind(void * v, int port) {
auto s = (imdsocket *) v;
auto *addr = &(s->addr);
@ -1847,11 +1868,15 @@ int imdsock_bind(void * v, int port) {
return bind(s->sd, (struct sockaddr *) addr, s->addrlen);
}
/* ---------------------------------------------------------------------- */
int imdsock_listen(void * v) {
auto s = (imdsocket *) v;
return listen(s->sd, 5);
}
/* ---------------------------------------------------------------------- */
void *imdsock_accept(void * v) {
int rc;
imdsocket *new_s = nullptr, *s = (imdsocket *) v;
@ -1881,6 +1906,8 @@ void *imdsock_accept(void * v) {
return (void *)new_s;
}
/* ---------------------------------------------------------------------- */
int imdsock_write(void * v, const void *buf, int len) {
auto s = (imdsocket *) v;
#if defined(_MSC_VER) || defined(__MINGW32__)
@ -1890,6 +1917,8 @@ int imdsock_write(void * v, const void *buf, int len) {
#endif
}
/* ---------------------------------------------------------------------- */
int imdsock_read(void * v, void *buf, int len) {
auto s = (imdsocket *) v;
#if defined(_MSC_VER) || defined(__MINGW32__)
@ -1900,6 +1929,8 @@ int imdsock_read(void * v, void *buf, int len) {
}
/* ---------------------------------------------------------------------- */
void imdsock_shutdown(void *v) {
auto s = (imdsocket *) v;
if (s == nullptr)
@ -1912,6 +1943,8 @@ void imdsock_shutdown(void *v) {
#endif
}
/* ---------------------------------------------------------------------- */
void imdsock_destroy(void * v) {
auto s = (imdsocket *) v;
if (s == nullptr)
@ -1925,6 +1958,8 @@ void imdsock_destroy(void * v) {
free(s);
}
/* ---------------------------------------------------------------------- */
int imdsock_selread(void *v, int sec) {
auto s = (imdsocket *)v;
fd_set rfd;
@ -1944,6 +1979,8 @@ int imdsock_selread(void *v, int sec) {
}
/* ---------------------------------------------------------------------- */
int imdsock_selwrite(void *v, int sec) {
auto s = (imdsocket *)v;
fd_set wfd;
@ -1979,6 +2016,8 @@ typedef union {
} b;
} netint;
/* ---------------------------------------------------------------------- */
static int32 imd_htonl(int32 h) {
netint n;
n.b.highest = h >> 24;
@ -1988,22 +2027,30 @@ static int32 imd_htonl(int32 h) {
return n.i;
}
/* ---------------------------------------------------------------------- */
static int32 imd_ntohl(int32 n) {
netint u;
u.i = n;
return (u.b.highest << 24 | u.b.high << 16 | u.b.low << 8 | u.b.lowest);
}
/* ---------------------------------------------------------------------- */
static void imd_fill_header(IMDheader *header, IMDType type, int32 length) {
header->type = imd_htonl((int32)type);
header->length = imd_htonl(length);
}
/* ---------------------------------------------------------------------- */
static void swap_header(IMDheader *header) {
header->type = imd_ntohl(header->type);
header->length= imd_ntohl(header->length);
}
/* ---------------------------------------------------------------------- */
static int32 imd_readn(void *s, char *ptr, int32 n) {
int32 nleft;
int32 nread;
@ -2023,6 +2070,8 @@ static int32 imd_readn(void *s, char *ptr, int32 n) {
return n-nleft;
}
/* ---------------------------------------------------------------------- */
static int32 imd_writen(void *s, const char *ptr, int32 n) {
int32 nleft;
int32 nwritten;
@ -2041,6 +2090,8 @@ static int32 imd_writen(void *s, const char *ptr, int32 n) {
return n;
}
/* ---------------------------------------------------------------------- */
int imd_handshake_v2(void *s) {
IMDheader header;
imd_fill_header(&header, IMD_HANDSHAKE, 1);
@ -2048,6 +2099,8 @@ int imd_handshake_v2(void *s) {
return (imd_writen(s, (char *)&header, IMDHEADERSIZE) != IMDHEADERSIZE);
}
/* ---------------------------------------------------------------------- */
int imd_handshake_v3(void *s, IMDSessionInfo *imdsinfo) {
IMDheader header;
imd_fill_header(&header, IMD_HANDSHAKE, 1);
@ -2081,17 +2134,23 @@ IMDType imd_recv_header(void *s, int32 *length) {
return IMDType(header.type);
}
/* ---------------------------------------------------------------------- */
int imd_recv_mdcomm(void *s, int32 n, int32 *indices, float *forces) {
if (imd_readn(s, (char *)indices, 4*n) != 4*n) return 1;
if (imd_readn(s, (char *)forces, 12*n) != 12*n) return 1;
return 0;
}
/* ---------------------------------------------------------------------- */
int imd_recv_energies(void *s, IMDEnergies *energies) {
return (imd_readn(s, (char *)energies, sizeof(IMDEnergies))
!= sizeof(IMDEnergies));
}
/* ---------------------------------------------------------------------- */
int imd_recv_fcoords(void *s, int32 n, float *coords) {
return (imd_readn(s, (char *)coords, 12*n) != 12*n);
}