int main(int argc, char **argv)
{
const char* method = "mmm1d";
const char* datafile = "../inp_data/mmm/mmm1d_wall.dat";
MPI_Comm comm = MPI_COMM_WORLD;
fcs_int comm_rank, comm_size;
MPI_Init(&argc, &argv);
MPI_Comm_size(comm, &comm_size);
MPI_Comm_rank(comm, &comm_rank);
fcs_int periodicity[3] = { 0, 0, 1 };
fcs_int node_grid[3] = {1, 1, comm_size};
fcs_int node[3];
if (comm_rank == 0)
fprintf(stderr, "Creating cartesian communicator...\n");
MPI_Dims_create(comm_size, 3, node_grid);
MPI_Cart_create(MPI_COMM_WORLD, 3, node_grid, periodicity, 1, &comm);
if (comm_rank == 0)
fprintf(stderr, " node_grid=(%d, %d, %d)\n", node_grid[0], node_grid[1], node_grid[2]);
MPI_Cart_coords(comm, comm_rank, 3, node);
fcs_int pid;
if (comm_rank == 0) {
printf("------------------------------\n");
printf("Running mmm1d test on %d nodes\n", comm_size);
printf("------------------------------\n");
}
fcs_float box_l[3] = { 10.0, 10.0, 10.0 };
fcs_float offset[3] = {0.0, 0.0, 0.0};
fcs_int n_particles=0, total_particles = 4;
fcs_float charges[total_particles];
fcs_float positions[3*total_particles];
fcs_float forces[3*total_particles];
fcs_float potentials[total_particles];
fcs_float charge_sum = 0.0;
if (comm_rank == 0) {
printf("Reading %s...\n", datafile);
FILE *data = fopen(datafile, "r");
if (!data) {
fprintf(stderr, "ERROR: Can't read %s!\n", datafile);
perror("ERROR");
exit(1);
}
for (pid = 0; pid < total_particles; pid++) {
fscanf(data, "%lf %lf %lf", &positions[3*pid], &positions[3*pid+1], &positions[3*pid+2]);
fscanf(data, "%lf", &charges[pid]);
printf("read: %d %le %le %le %le\n", pid, charges[pid], positions[3*pid], positions[3*pid+1], positions[3*pid+2]);
charge_sum += charges[pid];
}
fclose(data);
n_particles=total_particles;
/*
printf("Charge 1 with value %e, position %e %e %e\n",charges[0],positions[0],positions[1],positions[2]);
printf("Charge %d with value %e, position %e %e %e\n", n_particles,charges[n_particles-1],positions[3*n_particles-3],positions[3*n_particles-2],positions[3*n_particles-1]);
*/
} else n_particles=0;
FCS handle = NULL;
FCSResult result = NULL;
if (comm_rank == 0) printf("\nInitializing mmm1d...\n");
result = fcs_init(&handle, method, comm);
assert_fcs(result);
if (comm_rank == 0) printf("\nSetting parameters...\n");
fcs_float box_a[3] = { 0.0, 0.0, 0.0 };
fcs_float box_b[3] = { 0.0, 0.0, 0.0 };
fcs_float box_c[3] = { 0.0, 0.0, 0.0 };
box_a[0] = box_l[0];
box_b[1] = box_l[1];
box_c[2] = box_l[2];
result = fcs_set_common(handle, 1, box_a, box_b, box_c,
offset, periodicity, total_particles);
if (result != NULL) {
fcs_result_print_result(result);
MPI_Finalize();
exit(1);
}
assert_fcs(result);
/* Tuning */
if (comm_rank == 0) printf("\nTesting parameters interface...\n");
fcs_float val;
fcs_int vali;
fcs_mmm1d_get_far_switch_radius(handle, &val);
if (comm_rank == 0) printf("default far switch radius: %f\n",val);
fcs_mmm1d_set_far_switch_radius(handle, 6.0);
fcs_mmm1d_get_far_switch_radius(handle, &val);
if (comm_rank == 0) printf("new far switch radius: %f\n",val);
fcs_mmm1d_get_bessel_cutoff(handle, &vali);
if (comm_rank == 0) printf("default bessel_cutoff: %d\n",vali);
fcs_mmm1d_set_bessel_cutoff(handle, 3);
fcs_mmm1d_get_bessel_cutoff(handle, &vali);
if (comm_rank == 0) printf("new bessel_cutoff: %d\n",vali);
fcs_mmm1d_get_maxPWerror(handle, &val);
if (comm_rank == 0) printf("default maxPWerror: %f\n",val);
fcs_mmm1d_set_maxPWerror(handle, 0.0001);
fcs_mmm1d_get_maxPWerror(handle, &val);
if (comm_rank == 0) printf("new maxPWerror: %f\n",val);
if (comm_rank == 0) printf("\nTesting tuning routine...\n");
result = fcs_tune(handle, n_particles, positions, charges);
if (result != NULL) {
fcs_result_print_result(result);
MPI_Finalize();
exit(1);
}
//fcs_mmm1d_get_bessel_cutoff(handle, &vali);
//printf("calculated bessel cutoff: %d\n",vali);
if (comm_rank == 0) printf("\nTesting running routine...\n");
result = fcs_run(handle, n_particles, positions, charges, forces, potentials);
assert_fcs(result);
MPI_Barrier(comm);
if (comm_rank == 0) {
for(pid=0; pid<total_particles; pid++) {
printf("Potential on particle %d: %e\n", pid, potentials[pid]);
//printf("Potential on particle 2: %e\n", potentials[1]);
printf("Force on particle %d: %e, %e, %e\n", pid, forces[3*pid], forces[3*pid+1], forces[3*pid+2]);
//printf("Force on particle 2: %e, %e, %e\n", forces[3], forces[4], forces[5]);
}
printf("\nFinalizing...\n");
}
fcs_destroy(handle);
MPI_Finalize();
if (comm_rank == 0) printf("Done.\n");
return 0;
}
int main(int argc, char **argv)
{
int comm_rank, comm_size;
const char* method = "p2nfft";
/* DEBUG */
// const char* datafile = "../inp_data/p2nfft/debug_wall_small.dat";
const char* datafile = "../inp_data/p3m/p3m_wall.dat";
MPI_Comm comm = MPI_COMM_WORLD;
fcs_int periodicity[3] = { 1, 1, 1 };
fcs_int pid;
fcs_float tolerance = 1.e-3;
MPI_Init(&argc, &argv);
MPI_Comm_size(comm, &comm_size);
MPI_Comm_rank(comm, &comm_rank);
if(!comm_rank){
printf("-------------------\n");
printf("Running p2nfft test\n");
printf("-------------------\n");
}
fcs_float box_l[3] = { 10.0, 10.0, 10.0 };
fcs_float offset[3] = {0.0, 0.0, 0.0};
/* DEBUG */
// int n_particles = 4;
int n_particles = 300;
fcs_float charges[300];
fcs_float positions[900];
fcs_float far_fields[900];
fcs_float forces[900];
fcs_float reference_forces[900];
fcs_float far_potentials[300];
fcs_float energies[300];
fcs_float virial[9];
fcs_int local_particles = 0;
fcs_float local_charges[300];
fcs_float local_positions[900];
fcs_int global_particle_indices[300];
if(!comm_rank)
printf("Reading %s...\n", datafile);
FILE *data = fopen(datafile, "r");
if (!data) {
fprintf(stderr, "ERROR: Can't read %s!", datafile);
perror("ERROR");
exit(1);
}
fcs_float charge_sum = 0.0;
for (pid = 0; pid < n_particles; pid++) {
fscanf(data, "%" FCS_CONV_FLOAT "f %" FCS_CONV_FLOAT "f %" FCS_CONV_FLOAT "f",
&positions[3*pid], &positions[3*pid+1], &positions[3*pid+2]);
fscanf(data, "%" FCS_CONV_FLOAT "f",
&charges[pid]);
fscanf(data, "%" FCS_CONV_FLOAT "f %" FCS_CONV_FLOAT "f %" FCS_CONV_FLOAT "f",
&reference_forces[3*pid], &reference_forces[3*pid+1], &reference_forces[3*pid+2]);
charge_sum += charges[pid];
}
fclose(data);
FCS handle = NULL;
FCSResult result = NULL;
MPI_Barrier(MPI_COMM_WORLD);
if(!comm_rank)
printf("Initializing p2nfft...\n");
result = fcs_init(&handle, method, comm);
assert_fcs(result);
if(!comm_rank)
printf("Reading particles ... \n");
for (pid = 0; pid < n_particles; ++pid) {
if (pid % comm_size == comm_rank) {
local_charges[local_particles] = charges[pid];
local_positions[3*local_particles] = positions[3*pid];
local_positions[3*local_particles+1] = positions[3*pid+1];
local_positions[3*local_particles+2] = positions[3*pid+2];
global_particle_indices[local_particles] = pid;
++local_particles;
}
}
if(!comm_rank)
printf("Setting parameters...\n");
fcs_float box_a[3] = { 0.0, 0.0, 0.0 };
fcs_float box_b[3] = { 0.0, 0.0, 0.0 };
fcs_float box_c[3] = { 0.0, 0.0, 0.0 };
box_a[0] = box_l[0];
box_b[1] = box_l[1];
box_c[2] = box_l[2];
result = fcs_set_common(handle, 1, box_a, box_b, box_c,
offset, periodicity, n_particles);
assert_fcs(result);
/* Tuning */
fcs_set_tolerance(handle, FCS_TOLERANCE_TYPE_FIELD, tolerance);
if(!comm_rank)
printf("Tuning p2nfft to tolerance %" FCS_LMOD_FLOAT "e...\n", tolerance);
result = fcs_tune(handle, local_particles, local_positions, local_charges);
assert_fcs(result);
/* activate virial computation */
result = fcs_set_compute_virial(handle, 1);
assert_fcs(result);
/* Far field computation */
if(!comm_rank)
printf("Running p2nfft (computing far fields and potentials)...\n");
result = fcs_run(handle, local_particles,
local_positions, local_charges, far_fields, far_potentials);
assert_fcs(result);
/* get and print virial */
result = fcs_get_virial(handle, virial);
assert_fcs(result);
if(!comm_rank)
printf("virial tensor = [%" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e; %" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e; %" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e]\n", virial[0], virial[1], virial[2],
virial[3], virial[4], virial[5], virial[6], virial[7], virial[8]);
/* Add components */
for (pid = 0; pid < local_particles; pid++) {
forces[3*pid] = local_charges[pid] * far_fields[3*pid];
forces[3*pid+1] = local_charges[pid] * far_fields[3*pid+1];
forces[3*pid+2] = local_charges[pid] * far_fields[3*pid+2];
energies[pid] = 0.5 * local_charges[pid] * far_potentials[pid];
}
/* Compare forces to reference field */
fcs_float sqr_sum = 0.0;
fcs_float sum_energy = 0.0;
for (pid = 0; pid < local_particles; pid++) {
sum_energy += energies[pid];
fcs_float d0 = forces[3*pid] - reference_forces[3*global_particle_indices[pid]];
fcs_float d1 = forces[3*pid+1] - reference_forces[3*global_particle_indices[pid]+1];
fcs_float d2 = forces[3*pid+2] - reference_forces[3*global_particle_indices[pid]+2];
sqr_sum += d0*d0+d1*d1+d2*d2;
}
/* Reduce to global values */
fcs_float global_total_energy, global_sqr_sum;
MPI_Reduce(&sum_energy, &global_total_energy, 1, FCS_MPI_FLOAT, MPI_SUM, 0, MPI_COMM_WORLD);
MPI_Reduce(&sqr_sum, &global_sqr_sum, 1, FCS_MPI_FLOAT, MPI_SUM, 0, MPI_COMM_WORLD);
if (!comm_rank) {
printf("sum_energy=%" FCS_LMOD_FLOAT "f\n", global_total_energy);
printf("rms_error=%e\n", sqrt(global_sqr_sum / (fcs_float)n_particles));
}
if(!comm_rank)
printf("Finalizing...\n");
fcs_destroy(handle);
MPI_Finalize();
if(!comm_rank)
printf("Done.\n");
return 0;
}
int main(int argc, char* argv[])
{
MPI_Comm comm;
int comm_size, comm_rank;
fcs_float *x, *q, *f, *p;
fcs_int n_axis, n_total, n_local, n_local_max;
fcs_int i, j, k;
fcs_int p_c;
FCS fcs_handle;
FCSResult fcs_result;
char method[] = "vmg";
fcs_float box_a[] = { 1.0, 0.0, 0.0 };
fcs_float box_b[] = { 0.0, 1.0, 0.0 };
fcs_float box_c[] = { 0.0, 0.0, 1.0 };
fcs_float offset[] = { 0.0, 0.0, 0.0 };
fcs_int periodic[] = { 0, 0, 0 };
fcs_int max_level = 6;
fcs_int max_iterations = 20;
fcs_int smoothing_steps = 3;
fcs_int cycle_type = 1;
fcs_float precision = 1e-10;
fcs_int near_field_cells = 6;
fcs_int interpolation_degree = 4;
fcs_int discretization_order = 2;
MPI_Init(&argc, &argv);
comm = MPI_COMM_WORLD;
MPI_Comm_size(comm, &comm_size);
MPI_Comm_rank(comm, &comm_rank);
n_axis = 16;
n_total = n_axis * n_axis * n_axis;
if (comm_rank == 0) {
n_local = n_total;
n_local_max = n_total;
}else {
n_local = 0;
n_local_max = 0;
}
if (comm_rank == 0) {
printf("*** RUNNING vmg TEST ***\n");
printf(" n_total = %" FCS_LMOD_INT "d\n", n_total);
printf(" n_procs = %d\n", comm_size);
printf(" periodicity_x = %d\n", periodic[0]);
printf(" periodicity_y = %d\n", periodic[1]);
printf(" periodicity_z = %d\n", periodic[2]);
printf(" max_level = %d\n", max_level);
printf(" max_iterations = %d\n", max_iterations);
printf(" smoothing_steps = %d\n", smoothing_steps);
printf(" cycle_type = %d\n", cycle_type);
printf(" precision = %e\n", precision);
printf(" near_field_cells = %d\n", near_field_cells);
printf(" interpolation_degree = %d\n", interpolation_degree);
printf(" discretization_order = %d\n", discretization_order);
}
x = (fcs_float*)malloc(3 * n_local_max * sizeof(fcs_float));
q = (fcs_float*)malloc(n_local_max * sizeof(fcs_float));
f = (fcs_float*)malloc(3 * n_local_max * sizeof(fcs_float));
p = (fcs_float*)malloc(n_local_max * sizeof(fcs_float));
if (comm_rank == 0) {
p_c = 0;
for (i=0; i<n_axis; ++i)
for (j=0; j<n_axis; ++j)
for (k=0; k<n_axis; ++k) {
x[3*p_c ] = offset[0] + (i * box_a[0]) / n_axis;
x[3*p_c+1] = offset[1] + (j * box_b[1]) / n_axis;
x[3*p_c+2] = offset[2] + (k * box_c[2]) / n_axis;
q[p_c] = ((i+j+k)%2 ? 1.0 : -1.0);
++p_c;
}
}
fcs_result = fcs_init(&fcs_handle, method, comm);
assert_fcs(fcs_result);
fcs_result = fcs_set_common(fcs_handle, 1,
box_a, box_b, box_c,
offset, periodic, n_total);
assert_fcs(fcs_result);
fcs_result = fcs_vmg_setup(fcs_handle, max_level,
max_iterations, smoothing_steps,
cycle_type, precision, near_field_cells,
interpolation_degree, discretization_order);
assert_fcs(fcs_result);
fcs_result = fcs_tune(fcs_handle, n_local, n_local_max, x, q);
assert_fcs(fcs_result);
fcs_result = fcs_run(fcs_handle, n_local, n_local_max, x, q, f, p);
assert_fcs(fcs_result);
fcs_destroy(fcs_handle);
free(x);
free(q);
free(f);
free(p);
if (comm_rank == 0)
printf("*** vmg DONE ***\n");
MPI_Finalize();
return 0;
}
int main(int argc, char* argv[])
{
MPI_Comm comm;
int comm_size, comm_rank;
fcs_float *x, *q, *f, *p;
fcs_int n_axis, n_total, n_local, n_local_max;
fcs_int i, j, k;
fcs_int p_c, p_start, p_stop,ip;
fcs_float e_local, e_total;
fcs_float madelung_approx;
const fcs_float madelung = 1.74756459463318219;
int mpi_thread_requested = MPI_THREAD_MULTIPLE;
int mpi_thread_provided;
FCS fcs_handle;
FCSResult fcs_result;
char method[] = "pepc";
fcs_float box_a[] = { 1.0, 0.0, 0.0 };
fcs_float box_b[] = { 0.0, 1.0, 0.0 };
fcs_float box_c[] = { 0.0, 0.0, 1.0 };
fcs_float offset[] = { 0.0, 0.0, 0.0 };
fcs_int periodic[] = { 1, 1, 1 };
//fcs_int periodic[] = { 0, 0, 0 };
fcs_float theta = 0.2;
fcs_float epsilon = 1.23e-6;
MPI_Init_thread(&argc, &argv, mpi_thread_requested, &mpi_thread_provided);
comm = MPI_COMM_WORLD;
MPI_Comm_size(comm, &comm_size);
MPI_Comm_rank(comm, &comm_rank);
if (mpi_thread_provided < mpi_thread_requested && comm_rank == 0) {
printf("Call to MPI_INIT_THREAD failed. Requested/provided level of multithreading: %d / %d. Continuing but expect program crash.\n", mpi_thread_requested, mpi_thread_provided);
}
n_axis = 16;
n_total = n_axis * n_axis * n_axis;
n_local = n_total / comm_size;
if(comm_rank == comm_size-1) n_local += n_total % comm_size;
n_local_max = n_total / comm_size + n_total % comm_size;
if (comm_rank == 0) {
printf("*** RUNNING pepc TEST ***\n");
printf(" n_total = %" FCS_LMOD_INT "d\n", n_total);
printf(" n_procs = %d\n", comm_size);
printf(" theta = %e\n", theta);
printf(" epsilon = %e\n", epsilon);
}
x = (fcs_float*)malloc(3 * n_local * sizeof(fcs_float));
q = (fcs_float*)malloc( n_local * sizeof(fcs_float));
f = (fcs_float*)malloc(3 * n_local * sizeof(fcs_float));
p = (fcs_float*)malloc( n_local * sizeof(fcs_float));
p_c = 0;
p_start = comm_rank*(n_total/comm_size);
p_stop = p_start + n_local;
for (ip=p_start; ip<p_stop; ip++, p_c++) {
i = ip % n_axis;
j = (ip / n_axis) % n_axis;
k = ip / (n_axis*n_axis);
x[3*p_c ] = offset[0] + (i * box_a[0]) / n_axis;
x[3*p_c+1] = offset[1] + (j * box_b[1]) / n_axis;
x[3*p_c+2] = offset[2] + (k * box_c[2]) / n_axis;
q[p_c] = ((i+j+k)%2 ? 1.0 : -1.0);
/* printf("init positions (rank %d) for particle id %d: %e %e %e %e\n", */
/* comm_rank, ip, x[3*p_c ], x[3*p_c+1], x[3*p_c+2], q[p_c]); */
}
fcs_result = fcs_init(&fcs_handle, method, comm);
assert_fcs(fcs_result);
fcs_result = fcs_set_common(fcs_handle, 1,
box_a, box_b, box_c,
offset, periodic, n_total);
assert_fcs(fcs_result);
fcs_result = fcs_pepc_setup(fcs_handle, epsilon, theta);
assert_fcs(fcs_result);
fcs_result = fcs_tune(fcs_handle, n_local, n_local_max, x, q);
assert_fcs(fcs_result);
fcs_result = fcs_run(fcs_handle, n_local, n_local_max, x, q, f, p);
assert_fcs(fcs_result);
e_local = 0.0;
for (i=0; i<n_local; ++i)
e_local += p[i] * q[i];
MPI_Reduce(&e_local, &e_total, 1, MPI_DOUBLE, MPI_SUM, 0, comm);
//madelung_approx = 8.0 * M_PI / n_axis * e_total / n_total;
madelung_approx = 1.0 / n_axis * e_total / n_total;
if (comm_rank == 0) {
printf("\n");
printf(" Results:\n");
printf(" Energy: %e\n", e_total);
printf(" Madelung constant: %e\n", madelung_approx);
printf(" Relative error: %e\n", fabs(madelung-fabs(madelung_approx))/madelung);
}
p_c = 0;
p_start = comm_rank*(n_total/comm_size);
p_stop = p_start + n_local;
for (ip=p_start; ip<p_stop; ip++, p_c++) {
/* printf("results (rank %d) for particle id %d: %e %e %e %e\n", */
/* comm_rank, ip, f[3*p_c ], f[3*p_c+1], f[3*p_c+2], p[p_c]); */
/* printf("dataout: %e %e %e %e %e %e %e %e\n", x[3*p_c ], x[3*p_c+1], x[3*p_c+2], q[p_c], */
/* f[3*p_c ], f[3*p_c+1], f[3*p_c+2], p[p_c]); */
}
fcs_destroy(fcs_handle);
free(x);
free(q);
free(f);
free(p);
if (comm_rank == 0)
printf("*** pepc DONE ***\n");
MPI_Finalize();
return 0;
}
int main(int argc, char **argv)
{
fcs_int total_num_particles = TEST_N_PARTICLES;
fcs_int num_particles, max_num_particles;
fcs_float box_size = TEST_BOX_SIZE;
fcs_int pid, px, py, pz;
fcs_float positions[3*TEST_N_PARTICLES];
fcs_float charges[TEST_N_PARTICLES];
fcs_float direct_fields[3*TEST_N_PARTICLES];
fcs_float direct_potentials[TEST_N_PARTICLES];
fcs_float p2nfft_fields[3*TEST_N_PARTICLES];
fcs_float p2nfft_potentials[TEST_N_PARTICLES];
fcs_float direct_virial[9], p2nfft_virial[9];
MPI_Init(&argc, &argv);
MPI_Comm comm = MPI_COMM_WORLD;
int comm_rank, comm_size;
MPI_Comm_size(comm, &comm_size);
MPI_Comm_rank(comm, &comm_rank);
pid = num_particles = 0;
for (px = 0; px < TEST_BOX_SIZE; ++px) {
for (py = 0; py < TEST_BOX_SIZE; ++py) {
for (pz = 0; pz < TEST_BOX_SIZE; ++pz, ++pid) {
if (pid % comm_size == comm_rank) {
positions[3*num_particles] = px + 0.5;
positions[3*num_particles + 1] = py + 0.5;
positions[3*num_particles + 2] = pz + 0.5;
charges[num_particles] = 1.0-((px + py + pz) % 2)*2;
++num_particles;
}
}
}
}
max_num_particles = num_particles;
/* Debugging */
for(int t=0; t<6; t++)
fprintf(stderr, "init positions[%d] = %" FCS_LMOD_FLOAT "f\n", t, positions[t]);
fcs_float box_a[] = { box_size, 0.0, 0.0 };
fcs_float box_b[] = { 0.0, box_size, 0.0 };
fcs_float box_c[] = { 0.0, 0.0, box_size };
fcs_float offset[] = {0.0, 0.0, 0.0};
fcs_int periodicity[] = {0, 0, 0};
// fcs_int periodicity[] = {1, 1, 1};
FCS fcs_handle = NULL;
FCSResult fcs_result = NULL;
/* Calculate this system via FCS direct solver */
fcs_result = fcs_init(&fcs_handle, "direct", comm);
assert_fcs(fcs_result);
fcs_result = fcs_set_common(fcs_handle, 1, box_a, box_b, box_c, offset, periodicity, total_num_particles);
assert_fcs(fcs_result);
fcs_result = fcs_set_max_local_particles(fcs_handle, max_num_particles);
assert_fcs(fcs_result);
fcs_result = fcs_tune(fcs_handle, num_particles, positions, charges);
assert_fcs(fcs_result);
fcs_result = fcs_set_compute_virial(fcs_handle, 1);
assert_fcs(fcs_result);
/* Debugging */
for(int t=0; t<6; t++)
fprintf(stderr, "before direct run: positions[%d] = %" FCS_LMOD_FLOAT "f\n", t, positions[t]);
fcs_result = fcs_run(fcs_handle, num_particles, positions, charges,
direct_fields, direct_potentials);
assert_fcs(fcs_result);
/* Debugging */
for(int t=0; t<6; t++)
fprintf(stderr, "after direct run: positions[%d] = %" FCS_LMOD_FLOAT "f\n", t, positions[t]);
fcs_result = fcs_get_virial(fcs_handle, direct_virial);
assert_fcs(fcs_result);
printf("Virial via FCS direct:\n");
if(!comm_rank)
printf("virial tensor = [%" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e; %" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e; %" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e]\n", direct_virial[0], direct_virial[1], direct_virial[2],
direct_virial[3], direct_virial[4], direct_virial[5], direct_virial[6], direct_virial[7], direct_virial[8]);
printf("Potentials via FCS direct:\n");
for (pid = 0; pid < num_particles; ++pid)
printf("%" FCS_LMOD_FLOAT "f\n", direct_potentials[pid]);
printf("Fields via FCS direct:\n");
for (pid = 0; pid < num_particles; ++pid)
printf("[%" FCS_LMOD_FLOAT "f %" FCS_LMOD_FLOAT "f %" FCS_LMOD_FLOAT "f]\n", direct_fields[3*pid+0], direct_fields[3*pid+1], direct_fields[3*pid+2]);
fcs_destroy(fcs_handle);
/* set p2nfft specific parameters */
fcs_float tolerance = 1.e-3;
/* Calculate this system via FCS p2nfft solver */
fcs_result = fcs_init(&fcs_handle, "p2nfft", comm);
assert_fcs(fcs_result);
fcs_result = fcs_set_common(fcs_handle, 1, box_a, box_b, box_c, offset, periodicity, total_num_particles);
assert_fcs(fcs_result);
fcs_result = fcs_set_max_local_particles(fcs_handle, max_num_particles);
assert_fcs(fcs_result);
fcs_set_tolerance(fcs_handle, FCS_TOLERANCE_TYPE_POTENTIAL, tolerance);
fcs_result = fcs_tune(fcs_handle, num_particles, positions, charges);
assert_fcs(fcs_result);
fcs_result = fcs_set_compute_virial(fcs_handle, 1);
assert_fcs(fcs_result);
/* Debugging */
for(int t=0; t<6; t++)
fprintf(stderr, "test: positions[%d] = %" FCS_LMOD_FLOAT "f\n", t, positions[t]);
fcs_result = fcs_run(fcs_handle, num_particles, positions, charges,
p2nfft_fields, p2nfft_potentials);
assert_fcs(fcs_result);
fcs_result = fcs_get_virial(fcs_handle, p2nfft_virial);
assert_fcs(fcs_result);
printf("Virial via FCS p2nfft:\n");
if(!comm_rank)
printf("virial tensor = [%" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e; %" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e; %" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e %" FCS_LMOD_FLOAT "e]\n", p2nfft_virial[0], p2nfft_virial[1], p2nfft_virial[2],
p2nfft_virial[3], p2nfft_virial[4], p2nfft_virial[5], p2nfft_virial[6], p2nfft_virial[7], p2nfft_virial[8]);
printf("Potentials via FCS p2nfft:\n");
for (pid = 0; pid < num_particles; ++pid)
printf("%" FCS_LMOD_FLOAT "f\n", p2nfft_potentials[pid]);
printf("Fields via FCS p2nfft:\n");
for (pid = 0; pid < num_particles; ++pid)
printf("[%" FCS_LMOD_FLOAT "f %" FCS_LMOD_FLOAT "f %" FCS_LMOD_FLOAT "f]\n", p2nfft_fields[3*pid+0], p2nfft_fields[3*pid+1], p2nfft_fields[3*pid+2]);
fcs_destroy(fcs_handle);
/* Compare results of direct and p2nfft solver */
fcs_float direct_energy = 0, p2nfft_energy = 0;
for (pid = 0; pid < num_particles; pid++) {
direct_energy += 0.5 * charges[pid] * direct_potentials[pid];
p2nfft_energy += 0.5 * charges[pid] * p2nfft_potentials[pid];
}
fcs_float sqr_sum = 0.0;
for (pid = 0; pid < num_particles; ++pid) {
fcs_float d0 = p2nfft_fields[3*pid] - direct_fields[3*pid];
fcs_float d1 = p2nfft_fields[3*pid+1] - direct_fields[3*pid+1];
fcs_float d2 = p2nfft_fields[3*pid+2] - direct_fields[3*pid+2];
sqr_sum += d0*d0+d1*d1+d2*d2;
}
/* Reduce to global values */
fcs_float direct_total_energy, p2nfft_total_energy, total_sqr_sum;
MPI_Reduce(&direct_energy, &direct_total_energy, 1, FCS_MPI_FLOAT, MPI_SUM, 0, MPI_COMM_WORLD);
MPI_Reduce(&p2nfft_energy, &p2nfft_total_energy, 1, FCS_MPI_FLOAT, MPI_SUM, 0, MPI_COMM_WORLD);
MPI_Reduce(&sqr_sum, &total_sqr_sum, 1, FCS_MPI_FLOAT, MPI_SUM, 0, MPI_COMM_WORLD);
if (!comm_rank) {
printf("direct_energy = %" FCS_LMOD_FLOAT "f\n", direct_total_energy);
printf("p2nfft_energy = %" FCS_LMOD_FLOAT "f\n", p2nfft_total_energy);
printf("rms_error = %e\n", sqrt(total_sqr_sum / (fcs_float)total_num_particles));
}
MPI_Finalize();
return 0;
}
