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lammps/src/USER-QMMM/fix_qmmm.cpp
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fix_qmmm.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (ICTP)
------------------------------------------------------------------------- */
#include "fix_qmmm.h"
#include "atom.h"
#include "domain.h"
#include "comm.h"
#include "update.h"
#include "force.h"
#include "error.h"
#include "group.h"
#include "memory.h"
#include <stdlib.h>
#include <string.h>
#include "libqmmm.h"
// message tags for QM/MM inter communicator communication
// have to match with those from the QM code
enum {QMMM_TAG_OTHER=0, QMMM_TAG_SIZE=1, QMMM_TAG_COORD=2,
QMMM_TAG_FORCE=3, QMMM_TAG_FORCE2=4, QMMM_TAG_CELL=5,
QMMM_TAG_RADII=6, QMMM_TAG_CHARGE=7};
using namespace LAMMPS_NS;
using namespace FixConst;
// prototypes for local helper functions
static int match_element(double mass, int search_isotopes, double &delta);
/****************************************************************************/
/* re-usable integer hash table code with static linkage. */
/** hash table top level data structure */
typedef struct taginthash_t {
struct taginthash_node_t **bucket; /* array of hash nodes */
tagint size; /* size of the array */
tagint entries; /* number of entries in table */
tagint downshift; /* shift cound, used in hash function */
tagint mask; /* used to select bits for hashing */
} taginthash_t;
/** hash table node data structure */
typedef struct taginthash_node_t {
tagint data; /* data in hash node */
tagint key; /* key for hash lookup */
struct taginthash_node_t *next; /* next node in hash chain */
} taginthash_node_t;
#define HASH_FAIL -1
#define HASH_LIMIT 0.5
/* initialize new hash table */
static void taginthash_init(taginthash_t *tptr, tagint buckets);
/* lookup entry in hash table */
static tagint taginthash_lookup(const taginthash_t *tptr, tagint key);
/* generate list of keys for reverse lookups. */
static tagint *taginthash_keys(taginthash_t *tptr);
/* insert an entry into hash table. */
static tagint taginthash_insert(taginthash_t *tptr, tagint key, tagint data);
/* delete the hash table */
static void taginthash_destroy(taginthash_t *tptr);
/* adapted sort for in-place sorting of map indices. */
static void id_sort(tagint *idmap, tagint left, tagint right);
/************************************************************************
* integer hash code:
************************************************************************/
/* taginthash() - Hash function returns a hash number for a given key.
* tptr: Pointer to a hash table, key: The key to create a hash number for */
static tagint taginthash(const taginthash_t *tptr, tagint key) {
tagint hashvalue;
hashvalue = (((key*1103515249)>>tptr->downshift) & tptr->mask);
if (hashvalue < 0) {
hashvalue = 0;
}
return hashvalue;
}
/*
* rebuild_table_tagint() - Create new hash table when old one fills up.
*
* tptr: Pointer to a hash table
*/
static void rebuild_table_tagint(taginthash_t *tptr) {
taginthash_node_t **old_bucket, *old_hash, *tmp;
tagint old_size, h, i;
old_bucket=tptr->bucket;
old_size=tptr->size;
/* create a new table and rehash old buckets */
taginthash_init(tptr, old_size<<1);
for (i=0; i<old_size; i++) {
old_hash=old_bucket[i];
while(old_hash) {
tmp=old_hash;
old_hash=old_hash->next;
h=taginthash(tptr, tmp->key);
tmp->next=tptr->bucket[h];
tptr->bucket[h]=tmp;
tptr->entries++;
} /* while */
} /* for */
/* free memory used by old table */
free(old_bucket);
return;
}
/*
* taginthash_init() - Initialize a new hash table.
*
* tptr: Pointer to the hash table to initialize
* buckets: The number of initial buckets to create
*/
void taginthash_init(taginthash_t *tptr, tagint buckets) {
/* make sure we allocate something */
if (buckets==0)
buckets=16;
/* initialize the table */
tptr->entries=0;
tptr->size=2;
tptr->mask=1;
tptr->downshift=29;
/* ensure buckets is a power of 2 */
while (tptr->size<buckets) {
tptr->size<<=1;
tptr->mask=(tptr->mask<<1)+1;
tptr->downshift--;
} /* while */
/* allocate memory for table */
tptr->bucket=(taginthash_node_t **) calloc(tptr->size, sizeof(taginthash_node_t *));
return;
}
/*
* taginthash_lookup() - Lookup an entry in the hash table and return a pointer to
* it or HASH_FAIL if it wasn't found.
*
* tptr: Pointer to the hash table
* key: The key to lookup
*/
tagint taginthash_lookup(const taginthash_t *tptr, tagint key) {
tagint h;
taginthash_node_t *node;
/* find the entry in the hash table */
h=taginthash(tptr, key);
for (node=tptr->bucket[h]; node!=NULL; node=node->next) {
if (node->key == key)
break;
}
/* return the entry if it exists, or HASH_FAIL */
return(node ? node->data : HASH_FAIL);
}
/*
* taginthash_keys() - Return a list of keys.
* NOTE: the returned list must be freed with free(3).
*/
tagint *taginthash_keys(taginthash_t *tptr) {
tagint *keys;
taginthash_node_t *node;
keys = (tagint *)calloc(tptr->entries, sizeof(tagint));
for (tagint i=0; i < tptr->size; ++i) {
for (node=tptr->bucket[i]; node != NULL; node=node->next) {
keys[node->data] = node->key;
}
}
return keys;
}
/*
* taginthash_insert() - Insert an entry into the hash table. If the entry already
* exists return a pointer to it, otherwise return HASH_FAIL.
*
* tptr: A pointer to the hash table
* key: The key to insert into the hash table
* data: A pointer to the data to insert into the hash table
*/
tagint taginthash_insert(taginthash_t *tptr, tagint key, tagint data) {
tagint tmp;
taginthash_node_t *node;
tagint h;
/* check to see if the entry exists */
if ((tmp=taginthash_lookup(tptr, key)) != HASH_FAIL)
return(tmp);
/* expand the table if needed */
while (tptr->entries>=HASH_LIMIT*tptr->size)
rebuild_table_tagint(tptr);
/* insert the new entry */
h=taginthash(tptr, key);
node=(struct taginthash_node_t *) malloc(sizeof(taginthash_node_t));
node->data=data;
node->key=key;
node->next=tptr->bucket[h];
tptr->bucket[h]=node;
tptr->entries++;
return HASH_FAIL;
}
/*
* taginthash_destroy() - Delete the entire table, and all remaining entries.
*
*/
void taginthash_destroy(taginthash_t *tptr) {
taginthash_node_t *node, *last;
tagint i;
for (i=0; i<tptr->size; i++) {
node = tptr->bucket[i];
while (node != NULL) {
last = node;
node = node->next;
free(last);
}
}
/* free the entire array of buckets */
if (tptr->bucket != NULL) {
free(tptr->bucket);
memset(tptr, 0, sizeof(taginthash_t));
}
}
/************************************************************************
* integer list sort code:
************************************************************************/
/* sort for integer map. initial call id_sort(idmap, 0, natoms - 1); */
static void id_sort(tagint *idmap, tagint left, tagint right)
{
tagint pivot, l_hold, r_hold;
l_hold = left;
r_hold = right;
pivot = idmap[left];
while (left < right) {
while ((idmap[right] >= pivot) && (left < right))
right--;
if (left != right) {
idmap[left] = idmap[right];
left++;
}
while ((idmap[left] <= pivot) && (left < right))
left++;
if (left != right) {
idmap[right] = idmap[left];
right--;
}
}
idmap[left] = pivot;
pivot = left;
left = l_hold;
right = r_hold;
if (left < pivot)
id_sort(idmap, left, pivot-1);
if (right > pivot)
id_sort(idmap, pivot+1, right);
}
/****************************************************************************/
/* struct for packed data communication of coordinates and forces. */
struct commdata {
tagint tag;
float x,y,z;
float q;
};
/***************************************************************
* create class and parse arguments in LAMMPS script. Syntax:
* fix ID group-ID qmmm [couple <group-ID>]
***************************************************************/
FixQMMM::FixQMMM(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg > 5)
error->all(FLERR,"Illegal fix qmmm command");
if (strcmp(update->unit_style,"metal") == 0) {
qmmm_fscale = 1.0/23.0609;
} else if (strcmp(update->unit_style,"real") == 0) {
qmmm_fscale = 1.0;
} else error->all(FLERR,"Fix qmmm requires real or metal units");
if (atom->tag_enable == 0)
error->all(FLERR,"Fix qmmm requires atom IDs");
if (atom->tag_consecutive() == 0)
error->all(FLERR,"Fix qmmm requires consecutive atom IDs");
/* define ec coupling group */
mm_group = group->find("all");
if ((narg == 5) && (0 == strcmp(arg[0],"couple"))) {
#if 0 /* ignore ES coupling group for now */
mm_group = group->find(arg[4]);
#endif
} else if (narg != 3) error->all(FLERR,"Illegal fix qmmm command");
if (mm_group == -1)
error->all(FLERR,"Could not find fix qmmm couple group ID");
/* retrieve settings from global QM/MM configuration struct */
comm_mode = qmmmcfg.comm_mode;
qmmm_mode = qmmmcfg.qmmm_mode;
qmmm_role = qmmmcfg.role;
verbose = qmmmcfg.verbose;
if (comm_mode != QMMM_COMM_MPI)
error->all(FLERR,"Only MPI communication mode is currently supported");
if ((qmmm_role != QMMM_ROLE_MASTER) && (qmmm_role != QMMM_ROLE_SLAVE))
error->all(FLERR,"LAMMPS can only function as MM master or MM slave");
qm_comm = MPI_Comm_f2c(qmmmcfg.qm_comm);
mm_comm = MPI_Comm_f2c(qmmmcfg.mm_comm);
/* initialize storage */
qm_idmap = mm_idmap = NULL;
qm_remap = mm_remap = NULL;
qm_coord = mm_coord = qm_force = mm_force = NULL;
qm_charge =NULL;
mm_type = NULL;
do_init = 1;
/* storage required to communicate a single coordinate or force. */
size_one = sizeof(struct commdata);
maxbuf = -1;
}
/*********************************
* Clean up on deleting the fix. *
*********************************/
FixQMMM::~FixQMMM()
{
if (qm_idmap) {
taginthash_t *hashtable = (taginthash_t *)qm_idmap;
taginthash_destroy(hashtable);
delete hashtable;
free(qm_remap);
}
memory->destroy(comm_buf);
memory->destroy(qm_coord);
memory->destroy(qm_force);
memory->destroy(qm_charge);
}
/* ---------------------------------------------------------------------- */
int FixQMMM::setmask()
{
int mask = 0;
mask |= POST_INTEGRATE;
mask |= POST_FORCE;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixQMMM::exchange_positions()
{
double **x = atom->x;
double *charge = atom->q;
const int * const mask = atom->mask;
const int * const type = atom->type;
const tagint * const tag = atom->tag;
const int nlocal = atom->nlocal;
const int natoms = (int) atom->natoms;
if (atom->natoms > MAXSMALLINT)
error->all(FLERR,"Too many MM atoms for fix qmmmm");
/*
* CHECK
* AK: this is not good. atom->natoms can be huge. instead:
- collect list of atom tags (from local and remoted full MM procs) that
match fix qmmm group
- sort list -> master list of QM/MM interacting atoms
- create hash table that connects master list index with tag
- collect necessary data and get master list index via hash table
*/
if (comm->me == 0) { // AK: make aradii a per-atom property managed by
// fix qmmm so it migrates with the local atoms.
double *aradii = (double *) calloc(natoms, sizeof(double));
ec_fill_radii( aradii, natoms );
// This array will pack all details about the cell
double celldata[9];
celldata[0] = domain->boxlo[0];
celldata[1] = domain->boxlo[1];
celldata[2] = domain->boxlo[2];
celldata[3] = domain->boxhi[0];
celldata[4] = domain->boxhi[1];
celldata[5] = domain->boxhi[2];
celldata[6] = domain->xy;
celldata[7] = domain->xz;
celldata[8] = domain->yz;
if (qmmm_role == QMMM_ROLE_MASTER) {
int isend_buf[3];
isend_buf[0] = natoms;
isend_buf[1] = num_qm;
isend_buf[2] =num_mm;
MPI_Send( isend_buf, 3, MPI_INTEGER,1, QMMM_TAG_SIZE, qm_comm );
MPI_Send( celldata, 9, MPI_DOUBLE, 1, QMMM_TAG_CELL, qm_comm );
MPI_Send( aradii, natoms, MPI_DOUBLE, 1, QMMM_TAG_RADII, qm_comm );
free(aradii);
}
if (verbose > 0) {
if (screen) fputs("QMMM: exchange positions\n",screen);
if (logfile) fputs("QMMM: exchange positions\n",logfile);
}
}
if (qmmm_role == QMMM_ROLE_MASTER) {
int i;
double *mm_coord_all = (double *) calloc(3*natoms, sizeof(double));
double *mm_charge_all = (double *) calloc(natoms, sizeof(double));
int *mm_mask_all = (int *) calloc(natoms, sizeof(int));
/* check and potentially grow local communication buffers. */
if (atom->nmax*size_one > maxbuf) {
memory->destroy(comm_buf);
maxbuf = atom->nmax*size_one;
comm_buf = memory->smalloc(maxbuf,"qmmm:comm_buf");
}
if (comm->me == 0) {
// insert local atoms into comm buffer and global arrays
for (i=0; i<nlocal; ++i) {
const int k = (int) tag[i]-1;
mm_mask_all[ k ] = -1;
if (mask[i] & groupbit) {
const int j = 3*taginthash_lookup((taginthash_t *)qm_idmap, tag[i]);
if (j != 3*HASH_FAIL) {
qm_coord[j] = x[i][0];
qm_coord[j+1] = x[i][1];
qm_coord[j+2] = x[i][2];
qm_charge[j/3] = charge[i];
mm_mask_all[k] = type[i];
}
}
mm_coord_all[3*k + 0] = x[i][0];
mm_coord_all[3*k + 1] = x[i][1];
mm_coord_all[3*k + 2] = x[i][2];
mm_charge_all[k] = charge[i];
}
/* done collecting coordinates, send it to dependent codes */
/* to QM code */
MPI_Send(qm_coord, 3*num_qm, MPI_DOUBLE, 1, QMMM_TAG_COORD, qm_comm);
MPI_Send(qm_charge, num_qm, MPI_DOUBLE, 1, QMMM_TAG_CHARGE, qm_comm);
MPI_Send(mm_charge_all, natoms, MPI_DOUBLE, 1, QMMM_TAG_COORD, qm_comm);
MPI_Send(mm_coord_all, 3*natoms, MPI_DOUBLE, 1, QMMM_TAG_COORD, qm_comm);
MPI_Send(mm_mask_all, natoms, MPI_INT, 1, QMMM_TAG_COORD, qm_comm);
/* to MM slave code */
MPI_Send(qm_coord, 3*num_qm, MPI_DOUBLE, 1, QMMM_TAG_COORD, mm_comm);
free(mm_coord_all);
free(mm_charge_all);
free(mm_mask_all);
} else {
error->one(FLERR,"Cannot handle parallel MM (yet)");
}
} else if (qmmm_role == QMMM_ROLE_SLAVE) {
MPI_Recv(qm_coord, 3*num_qm, MPI_DOUBLE, 0, QMMM_TAG_COORD, mm_comm, MPI_STATUS_IGNORE);
// not needed for as long as we allow only one MPI task as slave
MPI_Bcast(qm_coord, 3*num_qm, MPI_DOUBLE,0,world);
/* update coordinates of (QM) atoms */
for (int i=0; i < nlocal; ++i) {
if (mask[i] & groupbit) {
for (int j=0; j < num_qm; ++j) {
if (tag[i] == qm_remap[j]) {
x[i][0] = qm_coord[3*j];
x[i][1] = qm_coord[3*j+1];
x[i][2] = qm_coord[3*j+2];
}
}
}
}
}
return;
}
/* ---------------------------------------------------------------------- */
void FixQMMM::exchange_forces()
{
double **f = atom->f;
const int * const mask = atom->mask;
const tagint * const tag = atom->tag;
const int nlocal = atom->nlocal;
const int natoms = (int) atom->natoms;
if ((comm->me) == 0 && (verbose > 0)) {
if (screen) fputs("QMMM: exchange forces\n",screen);
if (logfile) fputs("QMMM: exchange forces\n",logfile);
}
if (qmmm_role == QMMM_ROLE_MASTER) {
struct commdata *buf = static_cast<struct commdata *>(comm_buf);
double *mm_force_all = (double *) calloc(natoms*3, sizeof(double));
double *mm_force_on_qm_atoms = qm_coord; // use qm_coord as a buffer
if (comm->me == 0) {
// receive QM forces from QE
MPI_Recv(qm_force,3*num_qm,MPI_DOUBLE,1,QMMM_TAG_FORCE,qm_comm,MPI_STATUS_IGNORE);
// receive ec contribution to MM forces from QE
MPI_Recv(mm_force_all,3*natoms,MPI_DOUBLE,1,QMMM_TAG_FORCE2,qm_comm,MPI_STATUS_IGNORE);
// receive MM forces from LAMMPS
MPI_Recv( mm_force_on_qm_atoms, 3*num_qm,MPI_DOUBLE,1,QMMM_TAG_FORCE,mm_comm,MPI_STATUS_IGNORE);
// subtract MM forces from QM forces to get the delta
// NOTE: QM forces are always sent in "real" units,
// so we need to apply the scaling factor to get to the
// supported internal units ("metal" or "real")
for (int i=0; i < num_qm; ++i) {
if (verbose > 1) {
const char fmt[] = "[" TAGINT_FORMAT "]: QM(%g %g %g) MM(%g %g %g) /\\(%g %g %g)\n";
if (screen) fprintf(screen, fmt, qm_remap[i],
qmmm_fscale*qm_force[3*i+0], qmmm_fscale*qm_force[3*i+1], qmmm_fscale*qm_force[3*i+2],
mm_force_on_qm_atoms[3*i+0], mm_force_on_qm_atoms[3*i+1], mm_force_on_qm_atoms[3*i+2],
qmmm_fscale*qm_force[3*i+0] - mm_force_on_qm_atoms[3*i+0],
qmmm_fscale*qm_force[3*i+1] - mm_force_on_qm_atoms[3*i+1],
qmmm_fscale*qm_force[3*i+2] - mm_force_on_qm_atoms[3*i+2]);
if (logfile) fprintf(logfile, fmt, qm_remap[i],
qmmm_fscale*qm_force[3*i+0], qmmm_fscale*qm_force[3*i+1], qmmm_fscale*qm_force[3*i+2],
mm_force_on_qm_atoms[3*i+0], mm_force_on_qm_atoms[3*i+1], mm_force_on_qm_atoms[3*i+2],
qmmm_fscale*qm_force[3*i+0] - mm_force_on_qm_atoms[3*i+0],
qmmm_fscale*qm_force[3*i+1] - mm_force_on_qm_atoms[3*i+1],
qmmm_fscale*qm_force[3*i+2] - mm_force_on_qm_atoms[3*i+2]);
}
buf[i].tag = qm_remap[i];
buf[i].x = qmmm_fscale*qm_force[3*i+0] - mm_force_on_qm_atoms[3*i+0];
buf[i].y = qmmm_fscale*qm_force[3*i+1] - mm_force_on_qm_atoms[3*i+1];
buf[i].z = qmmm_fscale*qm_force[3*i+2] - mm_force_on_qm_atoms[3*i+2];
}
}
MPI_Bcast(comm_buf,num_qm*size_one,MPI_BYTE,0,world);
// Inefficient... use buffers.
MPI_Bcast(mm_force_all,natoms*3,MPI_DOUBLE,0,world);
/* apply forces resulting from QM/MM coupling */
if (qmmm_mode == QMMM_MODE_MECH) {
for (int i=0; i < nlocal; ++i) {
if (mask[i] & groupbit) {
for (int j=0; j < num_qm; ++j) {
if (tag[i] == buf[j].tag) {
f[i][0] += buf[j].x;
f[i][1] += buf[j].y;
f[i][2] += buf[j].z;
}
}
}
}
} else if (qmmm_mode == QMMM_MODE_ELEC) {
for (int i=0; i < nlocal; ++i) {
if (mask[i] & groupbit) {
for (int j=0; j < num_qm; ++j) {
if (tag[i] == buf[j].tag) {
f[i][0] += buf[j].x;
f[i][1] += buf[j].y;
f[i][2] += buf[j].z;
}
}
} else {
const int k = (int) tag[i]-1;
f[i][0] += qmmm_fscale * mm_force_all[ 3*k + 0 ];
f[i][1] += qmmm_fscale * mm_force_all[ 3*k + 1 ];
f[i][2] += qmmm_fscale * mm_force_all[ 3*k + 2 ];
}
}
}
free(mm_force_all);
} else if (qmmm_role == QMMM_ROLE_SLAVE) {
// use qm_force and qm_coord as communication buffer
double * mm_force_on_qm_atoms = qm_force;
double * reduced_mm_force_on_qm_atoms = qm_coord;
memset( mm_force_on_qm_atoms, 0, 3*num_qm*sizeof(double) );
for (int i=0; i < nlocal; ++i) {
if (mask[i] & groupbit) {
const int j = 3*taginthash_lookup((taginthash_t *)qm_idmap, tag[i]);
if (j != 3*HASH_FAIL) {
mm_force_on_qm_atoms[j] = f[i][0];
mm_force_on_qm_atoms[j+1] = f[i][1];
mm_force_on_qm_atoms[j+2] = f[i][2];
}
}
}
// collect and send MM slave forces to MM master
// the reduction is not really needed with only one rank (for now)
MPI_Reduce(mm_force_on_qm_atoms, reduced_mm_force_on_qm_atoms, 3*num_qm, MPI_DOUBLE, MPI_SUM, 0, world);
// use qm_coord array as a communication buffer
MPI_Send(reduced_mm_force_on_qm_atoms, 3*num_qm, MPI_DOUBLE, 0, QMMM_TAG_FORCE, mm_comm);
}
return;
}
/* ---------------------------------------------------------------------- */
void FixQMMM::init()
{
if (strstr(update->integrate_style,"respa"))
error->all(FLERR,"Fix qmmm does not currently support r-RESPA");
if (do_init) {
int me = comm->me;
do_init = 0;
if (qmmm_role == QMMM_ROLE_MASTER) {
MPI_Request req[2];
int nat[2];
if (me == 0) {
// receive number of QM atoms from QE
MPI_Irecv(nat, 1, MPI_INT, 1, QMMM_TAG_SIZE, qm_comm, req);
// receive number of QM atoms from MM slave
MPI_Irecv(nat+1, 1, MPI_INT, 1, QMMM_TAG_SIZE, mm_comm, req+1);
MPI_Waitall(2,req,MPI_STATUS_IGNORE);
}
// broadcast across MM master processes
MPI_Bcast(nat, 2, MPI_INT, 0, world);
num_qm = group->count(igroup);
num_mm = group->count(mm_group);
// consistency check. the fix group and the QM and MM slave
if ((num_qm != nat[0]) || (num_qm != nat[1]))
error->all(FLERR,"Inconsistent number of QM/MM atoms");
memory->create(qm_coord,3*num_qm,"qmmm:qm_coord");
memory->create(qm_charge,num_qm,"qmmm:qm_charge");
memory->create(qm_force,3*num_qm,"qmmm:qm_force");
const char fmt1[] = "Initializing QM/MM master with %d QM atoms\n";
const char fmt2[] = "Initializing QM/MM master with %d MM atoms\n";
const char fmt3[] = "Electrostatic coupling with %d atoms\n";
if (screen) {
fprintf(screen,fmt1,num_qm);
fprintf(screen,fmt2,num_mm);
if (qmmm_mode == QMMM_MODE_ELEC) fprintf(screen,fmt3,num_mm-num_qm);
}
if (logfile) {
fprintf(logfile,fmt1,num_qm);
fprintf(logfile,fmt2,num_mm);
if (qmmm_mode == QMMM_MODE_ELEC) fprintf(logfile,fmt3,num_mm-num_qm);
}
} else if (qmmm_role == QMMM_ROLE_SLAVE) {
num_qm = group->count(igroup);
if (me == 0) {
/* send number of QM atoms to MM-master for confirmation */
MPI_Send(&num_qm, 1, MPI_INT, 0, QMMM_TAG_SIZE, mm_comm);
}
memory->create(qm_coord,3*num_qm,"qmmm:qm_coord");
memory->create(qm_force,3*num_qm,"qmmm:qm_force");
const char fmt[] = "Initializing QM/MM slave with %d QM atoms\n";
if (screen) fprintf(screen,fmt,num_qm);
if (logfile) fprintf(logfile,fmt,num_qm);
}
// communication buffer
maxbuf = atom->nmax*size_one;
comm_buf = (void *) memory->smalloc(maxbuf,"qmmm:comm_buf");
/* initialize and build hashtable to map QM atoms */
taginthash_t *qm_hash=new taginthash_t;
taginthash_init(qm_hash, num_qm);
qm_idmap = (void *)qm_hash;
const int nlocal = atom->nlocal;
int i, j, tmp, ndata, qm_ntag;
tagint *tag = atom->tag;
int *mask = atom->mask;
struct commdata *buf = static_cast<struct commdata *>(comm_buf);
if (me == 0) {
MPI_Status status;
MPI_Request request;
tagint *qm_taglist = new tagint[num_qm];
qm_ntag = 0;
for (i=0; i < nlocal; ++i) {
if (mask[i] & groupbit)
qm_taglist[qm_ntag++] = tag[i];
}
/* loop over procs to receive remote data */
for (i=1; i < comm->nprocs; ++i) {
MPI_Irecv(comm_buf, maxbuf, MPI_BYTE, i, 0, world, &request);
MPI_Send(&tmp, 0, MPI_INT, i, 0, world);
MPI_Wait(&request, &status);
MPI_Get_count(&status, MPI_BYTE, &ndata);
ndata /= size_one;
for (j=0; j < ndata; ++j) {
qm_taglist[qm_ntag++] = buf[j].tag;
}
}
/* sort list of tags by value to have consistently the
* same list when running in parallel and build hash table. */
id_sort(qm_taglist, 0, num_qm-1);
for (i=0; i < num_qm; ++i) {
taginthash_insert(qm_hash, qm_taglist[i], i);
}
delete[] qm_taglist;
/* generate reverse index-to-tag map for communicating
* qm/mm forces back to the proper atoms */
qm_remap=taginthash_keys(qm_hash);
if (verbose > 1) {
const char fmt[] = "qm_remap[%d]=" TAGINT_FORMAT
" qm_hash[" TAGINT_FORMAT "]=" TAGINT_FORMAT "\n";
// print hashtable and reverse mapping
for (i=0; i < num_qm; ++i) {
if (screen) fprintf(screen,fmt,i,qm_remap[i],qm_remap[i],
taginthash_lookup(qm_hash, qm_remap[i]));
if (logfile) fprintf(logfile,fmt,i,qm_remap[i],qm_remap[i],
taginthash_lookup(qm_hash, qm_remap[i]));
}
}
} else {
j = 0;
for (i=0; i < nlocal; ++i) {
if (mask[i] & groupbit) {
buf[j].x = -1.0;
buf[j].tag = tag[i];
++j;
}
}
/* blocking receive to wait until it is our turn to send data. */
MPI_Recv(&tmp, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE);
MPI_Rsend(comm_buf, j*size_one, MPI_BYTE, 0, 0, world);
}
// finally, after all is set up, do a first position synchronization
exchange_positions();
}
}
/* ---------------------------------------------------------------------- */
void FixQMMM::post_integrate()
{
exchange_positions();
}
/* ---------------------------------------------------------------------- */
void FixQMMM::setup(int)
{
exchange_forces();
}
/* ---------------------------------------------------------------------- */
void FixQMMM::post_force(int vflag)
{
exchange_forces();
}
/* ---------------------------------------------------------------------- */
/* local memory usage. approximately. */
double FixQMMM::memory_usage(void)
{
double bytes;
bytes = sizeof(FixQMMM);
bytes += maxbuf;
bytes += 6*num_qm*sizeof(double);
return bytes;
}
/* ---------------------------------------------------------------------- */
/* Manage the atomic number */
#define QMMM_ISOTOPES 351
static const int FixQMMM_Z[QMMM_ISOTOPES] = {
1, 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9,
10, 10, 10, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 16, 16,
16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 20, 20,
21, 22, 22, 22, 22, 22, 23, 23, 24, 24, 24, 24, 25, 26, 26,
26, 26, 27, 28, 28, 28, 28, 28, 29, 29, 30, 30, 30, 30, 30,
31, 31, 32, 32, 32, 32, 32, 33, 34, 34, 34, 34, 34, 34, 35,
35, 36, 36, 36, 36, 36, 36, 37, 37, 38, 38, 38, 38, 39, 40,
40, 40, 40, 40, 41, 42, 42, 42, 42, 42, 42, 42, 43, 43, 43,
44, 44, 44, 44, 44, 44, 44, 45, 46, 46, 46, 46, 46, 46, 47,
47, 48, 48, 48, 48, 48, 48, 48, 48, 49, 49, 50, 50, 50, 50,
50, 50, 50, 50, 50, 50, 51, 51, 52, 52, 52, 52, 52, 52, 52,
52, 53, 54, 54, 54, 54, 54, 54, 54, 54, 54, 55, 56, 56, 56,
56, 56, 56, 56, 57, 57, 58, 58, 58, 58, 59, 60, 60, 60, 60,
60, 60, 60, 61, 61, 62, 62, 62, 62, 62, 62, 62, 63, 63, 64,
64, 64, 64, 64, 64, 64, 65, 66, 66, 66, 66, 66, 66, 66, 67,
68, 68, 68, 68, 68, 68, 69, 70, 70, 70, 70, 70, 70, 70, 71,
71, 72, 72, 72, 72, 72, 72, 73, 73, 74, 74, 74, 74, 74, 75,
75, 76, 76, 76, 76, 76, 76, 76, 77, 77, 78, 78, 78, 78, 78,
78, 79, 80, 80, 80, 80, 80, 80, 80, 81, 81, 82, 82, 82, 82,
83, 84, 84, 85, 85, 86, 86, 86, 87, 88, 88, 88, 88, 89, 90,
90, 91, 92, 92, 92, 92, 92, 93, 93, 94, 94, 94, 94, 94, 94,
95, 95, 96, 96, 96, 96, 96, 96, 97, 97, 98, 98, 98, 98, 99,
100, 101, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110,
111, 112, 113, 114, 115};
static const char FixQMMM_EL[QMMM_ISOTOPES][4] = {
"H", "H", "H", "He", "He", "Li", "Li", "Be", "B", "B",
"C", "C", "C", "N", "N", "O", "O", "O", "F", "Ne", "Ne",
"Ne", "Na", "Mg", "Mg", "Mg", "Al", "Si", "Si", "Si",
"P", "S", "S", "S", "S", "Cl", "Cl", "Ar", "Ar", "Ar",
"K", "K", "K", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Sc",
"Ti", "Ti", "Ti", "Ti", "Ti", "V", "V", "Cr", "Cr", "Cr",
"Cr", "Mn", "Fe", "Fe", "Fe", "Fe", "Co", "Ni", "Ni",
"Ni", "Ni", "Ni", "Cu", "Cu", "Zn", "Zn", "Zn", "Zn", "Zn",
"Ga", "Ga", "Ge", "Ge", "Ge", "Ge", "Ge", "As", "Se",
"Se", "Se", "Se", "Se", "Se", "Br", "Br", "Kr", "Kr",
"Kr", "Kr", "Kr", "Kr", "Rb", "Rb", "Sr", "Sr", "Sr",
"Sr", "Y", "Zr", "Zr", "Zr", "Zr", "Zr", "Nb", "Mo", "Mo",
"Mo", "Mo", "Mo", "Mo", "Mo", "Tc", "Tc", "Tc", "Ru", "Ru",
"Ru", "Ru", "Ru", "Ru", "Ru", "Rh", "Pd", "Pd", "Pd", "Pd",
"Pd", "Pd", "Ag", "Ag", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd",
"Cd", "Cd", "In", "In", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn",
"Sn", "Sn", "Sn", "Sn", "Sb", "Sb", "Te", "Te", "Te", "Te",
"Te", "Te", "Te", "Te", "I", "Xe", "Xe", "Xe", "Xe", "Xe",
"Xe", "Xe", "Xe", "Xe", "Cs", "Ba", "Ba", "Ba", "Ba", "Ba",
"Ba", "Ba", "La", "La", "Ce", "Ce", "Ce", "Ce", "Pr", "Nd",
"Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Pm", "Pm", "Sm", "Sm",
"Sm", "Sm", "Sm", "Sm", "Sm", "Eu", "Eu", "Gd", "Gd", "Gd",
"Gd", "Gd", "Gd", "Gd", "Tb", "Dy", "Dy", "Dy", "Dy", "Dy",
"Dy", "Dy", "Ho", "Er", "Er", "Er", "Er", "Er", "Er", "Tm",
"Yb", "Yb", "Yb", "Yb", "Yb", "Yb", "Yb", "Lu", "Lu", "Hf",
"Hf", "Hf", "Hf", "Hf", "Hf", "Ta", "Ta", "W", "W", "W", "W",
"W", "Re", "Re", "Os", "Os", "Os", "Os", "Os", "Os", "Os",
"Ir", "Ir", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Au", "Hg",
"Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Tl", "Tl", "Pb", "Pb",
"Pb", "Pb", "Bi", "Po", "Po", "At", "At", "Rn", "Rn", "Rn",
"Fr", "Ra", "Ra", "Ra", "Ra", "Ac", "Th", "Th", "Pa", "U",
"U", "U", "U", "U", "Np", "Np", "Pu", "Pu", "Pu", "Pu", "Pu",
"Pu", "Am", "Am", "Cm", "Cm", "Cm", "Cm", "Cm", "Cm", "Bk",
"Bk", "Cf", "Cf", "Cf", "Cf", "Es", "Fm", "Md", "Md", "No",
"Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", "Rg", "Cn",
"Uut", "Uuq", "Uup"};
static const int FixQMMM_A[QMMM_ISOTOPES] = {
1, 2, 3, 3, 4, 6, 7, 9, 10, 11, 12, 13, 14, 14, 15, 16, 17, 18,
19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34,
36, 35, 37, 36, 38, 40, 39, 40, 41, 40, 42, 43, 44, 46, 48, 45,
46, 47, 48, 49, 50, 50, 51, 50, 52, 53, 54, 55, 54, 56, 57, 58,
59, 58, 60, 61, 62, 64, 63, 65, 64, 66, 67, 68, 70, 69, 71, 70,
72, 73, 74, 76, 75, 74, 76, 77, 78, 80, 82, 79, 81, 78, 80, 82,
83, 84, 86, 85, 87, 84, 86, 87, 88, 89, 90, 91, 92, 94, 96, 93,
92, 94, 95, 96, 97, 98, 100, 97, 98, 99, 96, 98, 99, 100, 101,
102, 104, 103, 102, 104, 105, 106, 108, 110, 107, 109, 106, 108,
110, 111, 112, 113, 114, 116, 113, 115, 112, 114, 115, 116, 117,
118, 119, 120, 122, 124, 121, 123, 120, 122, 123, 124, 125, 126,
128, 130, 127, 124, 126, 128, 129, 130, 131, 132, 134, 136, 133,
130, 132, 134, 135, 136, 137, 138, 138, 139, 136, 138, 140, 142,
141, 142, 143, 144, 145, 146, 148, 150, 145, 147, 144, 147, 148,
149, 150, 152, 154, 151, 153, 152, 154, 155, 156, 157, 158, 160,
159, 156, 158, 160, 161, 162, 163, 164, 165, 162, 164, 166, 167,
168, 170, 169, 168, 170, 171, 172, 173, 174, 176, 175, 176, 174,
176, 177, 178, 179, 180, 180, 181, 180, 182, 183, 184, 186, 185,
187, 184, 186, 187, 188, 189, 190, 192, 191, 193, 190, 192, 194,
195, 196, 198, 197, 196, 198, 199, 200, 201, 202, 204, 203, 205,
204, 206, 207, 208, 209, 209, 210, 210, 211, 211, 220, 222, 223,
223, 224, 226, 228, 227, 230, 232, 231, 233, 234, 235, 236, 238,
236, 237, 238, 239, 240, 241, 242, 244, 241, 243, 243, 244, 245,
246, 247, 248, 247, 249, 249, 250, 251, 252, 252, 257, 258, 260,
259, 262, 265, 268, 271, 272, 270, 276, 281, 280, 285, 284, 289,
288};
static const double FixQMMM_MASS[QMMM_ISOTOPES] = {
1.00782503207, 2.0141017778, 3.0160492777, 3.0160293191, 4.00260325415, 6.015122795, 7.01600455, 9.0121822,
10.0129370, 11.0093054, 12.0000000, 13.0033548378, 14.003241989, 14.0030740048, 15.0001088982, 15.99491461956,
16.99913170, 17.9991610, 18.99840322, 19.9924401754, 20.99384668, 21.991385114, 22.9897692809, 23.985041700,
24.98583692, 25.982592929, 26.98153863, 27.9769265325, 28.976494700, 29.97377017, 30.97376163, 31.97207100,
32.97145876, 33.96786690, 35.96708076, 34.96885268, 36.96590259, 35.967545106, 37.9627324, 39.9623831225,
38.96370668, 39.96399848, 40.96182576, 39.96259098, 41.95861801, 42.9587666, 43.9554818, 45.9536926,
47.952534, 44.9559119, 45.9526316, 46.9517631, 47.9479463, 48.9478700, 49.9447912, 49.9471585,
50.9439595, 49.9460442, 51.9405075, 52.9406494, 53.9388804, 54.9380451, 53.9396105, 55.9349375,
56.9353940, 57.9332756, 58.9331950, 57.9353429, 59.9307864, 60.9310560, 61.9283451, 63.9279660,
62.9295975, 64.9277895, 63.9291422, 65.9260334, 66.9271273, 67.9248442, 69.9253193, 68.9255736,
70.9247013, 69.9242474, 71.9220758, 72.9234589, 73.9211778, 75.9214026, 74.9215965, 73.9224764,
75.9192136, 76.9199140, 77.9173091, 79.9165213, 81.9166994, 78.9183371, 80.9162906, 77.9203648,
79.9163790, 81.9134836, 82.914136, 83.911507, 85.91061073, 84.911789738, 86.909180527, 83.913425,
85.9092602, 86.9088771, 87.9056121, 88.9058483, 89.9047044, 90.9056458, 91.9050408, 93.9063152,
95.9082734, 92.9063781, 91.906811, 93.9050883, 94.9058421, 95.9046795, 96.9060215, 97.9054082,
99.907477, 96.906365, 97.907216, 98.9062547, 95.907598, 97.905287, 98.9059393, 99.9042195,
100.9055821, 101.9043493, 103.905433, 102.905504, 101.905609, 103.904036, 104.905085, 105.903486,
107.903892, 109.905153, 106.905097, 108.904752, 105.906459, 107.904184, 109.9030021, 110.9041781,
111.9027578, 112.9044017, 113.9033585, 115.904756, 112.904058, 114.903878, 111.904818, 113.902779,
114.903342, 115.901741, 116.902952, 117.901603, 118.903308, 119.9021947, 121.9034390, 123.9052739,
120.9038157, 122.9042140, 119.904020, 121.9030439, 122.9042700, 123.9028179, 124.9044307, 125.9033117,
127.9044631, 129.9062244, 126.904473, 123.9058930, 125.904274, 127.9035313, 128.9047794, 129.9035080,
130.9050824, 131.9041535, 133.9053945, 135.907219, 132.905451933, 129.9063208, 131.9050613, 133.9045084,
134.9056886, 135.9045759, 136.9058274, 137.9052472, 137.907112, 138.9063533, 135.907172, 137.905991,
139.9054387, 141.909244, 140.9076528, 141.9077233, 142.9098143, 143.9100873, 144.9125736, 145.9131169,
147.916893, 149.920891, 144.912749, 146.9151385, 143.911999, 146.9148979, 147.9148227, 148.9171847,
149.9172755, 151.9197324, 153.9222093, 150.9198502, 152.9212303, 151.9197910, 153.9208656, 154.9226220,
155.9221227, 156.9239601, 157.9241039, 159.9270541, 158.9253468, 155.924283, 157.924409, 159.9251975,
160.9269334, 161.9267984, 162.9287312, 163.9291748, 164.9303221, 161.928778, 163.929200, 165.9302931,
166.9320482, 167.9323702, 169.9354643, 168.9342133, 167.933897, 169.9347618, 170.9363258, 171.9363815,
172.9382108, 173.9388621, 175.9425717, 174.9407718, 175.9426863, 173.940046, 175.9414086, 176.9432207,
177.9436988, 178.9458161, 179.9465500, 179.9474648, 180.9479958, 179.946704, 181.9482042, 182.9502230,
183.9509312, 185.9543641, 184.9529550, 186.9557531, 183.9524891, 185.9538382, 186.9557505, 187.9558382,
188.9581475, 189.9584470, 191.9614807, 190.9605940, 192.9629264, 189.959932, 191.9610380, 193.9626803,
194.9647911, 195.9649515, 197.967893, 196.9665687, 195.965833, 197.9667690, 198.9682799, 199.9683260,
200.9703023, 201.9706430, 203.9734939, 202.9723442, 204.9744275, 203.9730436, 205.9744653, 206.9758969,
207.9766521, 208.9803987, 208.9824304, 209.9828737, 209.987148, 210.9874963, 210.990601, 220.0113940,
222.0175777, 223.0197359, 223.0185022, 224.0202118, 226.0254098, 228.0310703, 227.0277521, 230.0331338,
232.0380553, 231.0358840, 233.0396352, 234.0409521, 235.0439299, 236.0455680, 238.0507882, 236.046570,
237.0481734, 238.0495599, 239.0521634, 240.0538135, 241.0568515, 242.0587426, 244.064204, 241.0568291,
243.0613811, 243.0613891, 244.0627526, 245.0654912, 246.0672237, 247.070354, 248.072349, 247.070307,
249.0749867, 249.0748535, 250.0764061, 251.079587, 252.081626, 252.082980, 257.095105, 258.098431,
260.10365, 259.10103, 262.10963, 265.11670, 268.12545, 271.13347, 272.13803, 270.13465,
276.15116, 281.16206, 280.16447, 285.17411, 284.17808, 289.18728, 288.19249};
/*
* This function matches the element which has the least absolute
* difference between the masses. delta is set to the difference
* between the mass provided and the best match.
*
* THIS FUNCTION RELIES ON THE CORRECT ORDER OF THE DATA TABLES
* IN ORDER TO SKIP ISOTOPES FROM THE MATCH
*
* */
int match_element(double mass, int search_isotopes, double &delta)
{
int i;
int bestcandidate;
double diff, mindiff;
int lastz;
mindiff = 1e6;
bestcandidate = -1;
lastz = -1;
for(i=0; i<QMMM_ISOTOPES; i++) {
if(!search_isotopes && lastz == FixQMMM_Z[i])
continue;
diff = fabs(FixQMMM_MASS[i] - mass);
if(diff < mindiff) {
mindiff = diff;
bestcandidate = i;
}
lastz = FixQMMM_Z[i];
}
delta = mindiff;
return bestcandidate;
}
/* ---------------------------------------------------------------------- */
//! Atomic radii of all atoms. Master/QM only
//
//
/*
* Source: wikipedia
* [ http://en.wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page) ]
*
* Atomic radii for the various elements in picometers.
*
* A value of -1 has the meaning of "data not available".
*
* */
/// Number of elements in the arrays
#define EC_ELEMENTS 116
static const double ec_r_covalent[EC_ELEMENTS+1] = {
-1 /* Z=0 */,
0.38, 0.32, 1.34, 0.90, 0.82, 0.77, 0.75, 0.73, 0.71, 0.69, 1.54, 1.30, 1.18, 1.11, 1.06, 1.02, 0.99, 0.97, 1.96, 1.74,
1.44, 1.36, 1.25, 1.27, 1.39, 1.25, 1.26, 1.21, 1.38, 1.31, 1.26, 1.22, 1.19, 1.16, 1.14, 1.10, 2.11, 1.92, 1.62, 1.48,
1.37, 1.45, 1.56, 1.26, 1.35, 1.31, 1.53, 1.48, 1.44, 1.41, 1.38, 1.35, 1.33, 1.30, 2.25, 1.98, 1.69, -1, -1, -1,
-1, -1, -1, -1, -1, -1, -1, -1, -1, -1, 1.60, 1.50, 1.38, 1.46, 1.59, 1.28, 1.37, 1.28, 1.44, 1.49,
1.48, 1.47, 1.46, -1, -1, 1.45, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1,
-1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1
};
int FixQMMM::ec_fill_radii( double *aradii, int ndata )
{
int i, el;
char errmsg[150];
int *type2element;
memory->create(type2element,atom->ntypes+1,"qmmm:type2element");
type2element[0] = 0;
for (i=1; i <= atom->ntypes; ++i) {
double delta;
el = match_element(atom->mass[i], 0, delta);
sprintf(errmsg,"FixQMMM: type %2d (mass: %8g) matches %2s with:"
" Z = %-3d A = %-3d r_cov = %5.2f (error = %-8.2g -> %-.2g%%)\n",
i, atom->mass[i], FixQMMM_EL[el], FixQMMM_Z[el], FixQMMM_A[el],
ec_r_covalent[FixQMMM_Z[el]], delta, delta/atom->mass[i] * 100.0);
type2element[i] = FixQMMM_Z[el];
if(screen) fprintf(screen, "%s", errmsg);
if(logfile) fprintf(logfile, "%s", errmsg);
}
for (i=0; i<ndata; i++) {
el = type2element[atom->type[i]];
if (el < 0 || el > EC_ELEMENTS) {
sprintf(errmsg,"Unable to find element Z=%d in table of covalent radii", el);
error->one(FLERR,errmsg);
}
aradii[i] = ec_r_covalent[el];
if (ec_r_covalent[el] < 0.0) {
sprintf(errmsg, "Covalent radius for atom of element Z=%d not availabe", el);
error->one(FLERR,errmsg);
}
}
memory->destroy(type2element);
return 0;
}
// Local Variables:
// mode: c++
// compile-command: "make -j4 openmpi"
// c-basic-offset: 2
// fill-column: 76
// indent-tabs-mode: nil
// End:
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