/**
* \brief This function starts a Spatial Averaging Monte Carlo (SA-MC) simulation.
*
* \details This function is first in charge of opening all the output (coordinates, trajectory and energy) files.\n
* Then the function \b #launch_SPAV starting the simulation is called.\n
* In the end it prints results, close the files and goes back to the function \b #main.
*
* \param dat is a structure containing control parameters common to all simulations.
* \param spdat is a structure containing control parameters dedicated to Spatial Averaging simulations.
* \param at[] is an array of structures ATOM containing coordinates and other variables.
*/
void start_spav(DATA *dat, SPDAT *spdat, ATOM at[])
{
fprintf(stdout,"SPAV parameters are :\n");
fprintf(stdout,"W_EPSILON = %lf\nM_EPSILON = %d\nN_EPSILON = %d\n\n",spdat->weps,spdat->meps,spdat->neps);
// rand numbers related stuff
spdat->normalSize=2048;
spdat->normalNumbs=malloc(spdat->normalSize*sizeof spdat->normalNumbs);
double ener = 0.0 ;
uint64_t acc=0;
alloc_SAMC(spdat);
//open files
crdfile=fopen(io.crdtitle_first,"wt");
efile=fopen(io.etitle,"wb");
traj=fopen(io.trajtitle,"wb");
//write ini crds
write_xyz(at,dat,0,crdfile);
fclose(crdfile);
//get E of whole system
ener = (*get_ENER)(at,dat,-1);
fprintf(stdout,"\nStarting SPAV\n");
fprintf(stdout,"LJ initial energy is : %lf \n\n",ener);
//run sp avg simulation
acc=launch_SPAV(at,dat,spdat,&ener);
fprintf(stdout,"LJ final energy is : %lf\n",ener);
fprintf(stdout,"Acceptance ratio is %lf %% \n",100.0*(double)acc/(double)dat->nsteps);
fprintf(stdout,"final dmax = %lf\n",dat->d_max);
fprintf(stdout,"End of SPAV\n\n");
//write final crds
crdfile=fopen(io.crdtitle_last,"wt");
write_xyz(at,dat,dat->nsteps,crdfile);
dealloc_SAMC(spdat);
fclose(crdfile);
fclose(traj);
fclose(efile);
free(spdat->normalNumbs);
}
/**
* \brief This function starts a standard Metropolis Monte Carlo simulation.
*
* \details This function is first in charge of opening all the output (coordinates, trajectory and energy) files.\n
* Then the function \b #make_MC_moves starting the simulation is called.\n
* In the end it prints results, close the files and goes back to the function \b #main.
*
* \param dat is a structure containing control parameters common to all simulations.
* \param at[] is an array of structures ATOM containing coordinates and other variables.
*/
void start_classic(DATA *dat, ATOM at[])
{
double ener = 0.0 ;
uint64_t acc=0;
//open required files
crdfile=fopen(io.crdtitle_first,"wt");
efile=fopen(io.etitle,"wb");
traj=fopen(io.trajtitle,"wb");
//write initial coordinates
write_xyz(at,dat,0,crdfile);
fclose(crdfile);
//get initial energy of whole system
ener = (*get_ENER)(at,dat,-1);
fprintf(stdout,"\nStarting METROP Monte-Carlo\n");
fprintf(stdout,"LJ initial energy is : %lf \n\n",ener);
//CALL TO MAIN mc FUNCTION
acc=make_MC_moves(at,dat,&ener);
//simulation finished here
fprintf(stdout,"\n\nLJ final energy is : %lf\n",ener);
fprintf(stdout,"Acceptance ratio is %lf %% \n",100.0*(double)acc/(double)dat->nsteps);
fprintf(stdout,"Final dmax = %lf\n",dat->d_max);
fprintf(stdout,"End of METROP Monte-Carlo\n\n");
//write last coordinates
crdfile=fopen(io.crdtitle_last,"wt");
write_xyz(at,dat,dat->nsteps,crdfile);
fclose(crdfile);
fclose(traj);
fclose(efile);
}
int main(int argc, char** argv)
{
const char filename[]="10.txt";
// Determine the number of atoms
Natoms = get_natoms(filename);
// Initialize the positions !
init(Natoms, filename);
// Loop over timesteps
std::ofstream simFile,enerFile;
simFile.open("LDmj_sim.xyz");
enerFile.open("LDmj_sim.ener");
enerFile << "Time step" << std::setw(15) << "time"
<< std::setw(15) << "PE" << std::setw(15) << "KE"
<< std::setw(15) << "TE" << std::setw(15) << "Px"
<< std::setw(15) << "Py" << std::setw(15)
<< "Pz" << std::setw(15) << std::endl;
for(int k=0; k<=1000; k++) {
elapsed_time = dt*double(k);
// Calculate pair-energy and forces
if(k==0) calc_force();
calc_kenergy();
TE=U+KE;
std::cout << std::setw(8) << k << std::setw(15) << elapsed_time
<< std::setw(15) << U << std::setw(15) << KE
<< std::setw(15) << TE << std::setw(15) << px
<< std::setw(15) << py << std::setw(15) << pz
<< std::setw(15) << std::endl;
calc_momentum();
write_xyz(simFile, k);
dump_stats(enerFile, k);
// parameters are computed for (i+1)
vv_scheme();
}
simFile.close();
enerFile.close();
return 0;
}
int main(int argc, char** argv)
{
// Load the text file
const char filename[]="liquid256.txt";
// Determine the number of atoms
Natoms = get_natoms(filename);
// Initialize the positions !
init(Natoms, filename);
// Compute some parameters
R2cut = Rcut*Rcut;
RIcut = 1/Rcut;
RI2cut = 1/R2cut;
RI6cut = RI2cut*RI2cut*RI2cut;
RI12cut = RI6cut*RI6cut;
Vol = lx*ly*lz;
// Loop over timesteps
std::ofstream simFile,enerFile;
simFile.open("LDmj_sim.xyz");
enerFile.open("LDmj_sim.ener");
std::cout << "-------------------------------------------------------------------------------------------------------------------------------" << std::endl;
std::cout<< "timestep" << std::setw(12) << "time"
<< std::setw(12) << "T" << std::setw(12) << "P"
<< std::setw(12) << "PE" << std::setw(12) << "KE"
<< std::setw(12) << "TE" << std::setw(15) << "Px"
<< std::setw(15) << "Py" << std::setw(15)
<< "Pz" << std::setw(15) << std::endl;
std::cout << "-------------------------------------------------------------------------------------------------------------------------------" << std::endl;
for(int k=0; k<=100000; k++) {
elapsed_time = dt*double(k);
// Calculate pair-energy and forces
if(k==0) calc_virial_force();
calc_kenergy();
TE=U+KE;
calc_inst_temp_pr();
if(k%100 == 0) {
std::cout << std::setw(8) << k << std::setw(12) << elapsed_time
<< std::setw(15) << T << std::setw(15) << P
<< std::setw(12) << U << std::setw(12) << KE
<< std::setw(12) << TE << std::setw(15) << px
<< std::setw(15) << py << std::setw(15) << pz
<< std::setw(15) << std::endl;
calc_momentum();
write_xyz(simFile, k);
dump_stats(enerFile, k);
}
// parameters are computed for (i+1)
vv_scheme_nose_hoover();
}
simFile.close();
enerFile.close();
return 0;
}
