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[GPU setting] device id #71

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Feb 2, 2024
Merged

[GPU setting] device id #71

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13 changes: 10 additions & 3 deletions unidock/src/main/main.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -237,6 +237,8 @@ bug reporting, license agreements, and more information. \n";
std::string score_file("scores.txt");

positional_options_description positional; // remains empty
// GPU Device id to use
int device_id = 0;

options_description inputs("Input");
inputs.add_options()("receptor", value<std::string>(&rigid_name),
Expand Down Expand Up @@ -281,7 +283,9 @@ bug reporting, license agreements, and more information. \n";
"output filename (directory + prefix name) for maps. Option --force_even_voxels may be "
"needed to comply with .map format");
options_description advanced("Advanced options (see the manual)");
advanced.add_options()("score_only", bool_switch(&score_only),
advanced.add_options()("device_id", value<int>(&device_id)->default_value(0),
"GPU device id to use (default 0)")
("score_only", bool_switch(&score_only),
"score only - search space can be omitted")(
"score_file", value<std::string>(&score_file)->default_value(score_file),
"score only output file in batch mode, with 'score_only' option")(
Expand Down Expand Up @@ -498,7 +502,8 @@ bug reporting, license agreements, and more information. \n";

std::vector<double> box_size = {size_x, size_y, size_z};
simulation_container sc(seed, num_modes, refine_step, out_dir,
ligand_index, paired_batch_size, box_size, local_only, max_step, verbosity, exhaustiveness);
ligand_index, paired_batch_size, box_size, local_only, max_step,
verbosity, exhaustiveness, device_id);

int res = sc.prime();
if (res <= 0)
Expand Down Expand Up @@ -766,7 +771,9 @@ bug reporting, license agreements, and more information. \n";
if (sf_name.compare("ad4") == 0) ad4 = true;
cudaGetDeviceCount(&deviceCount);
if (deviceCount > 0) {
cudaSetDevice(0);
checkCUDA(cudaSetDevice(device_id));

printf("Set GPU device id to %d\n", device_id);
cudaMemGetInfo(&avail, &total);
printf("Available Memory = %dMiB Total Memory = %dMiB\n",
int(avail / 1024 / 1024), int(total / 1024 / 1024));
Expand Down
9 changes: 6 additions & 3 deletions unidock/src/main/simulation_container.h
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Expand Up @@ -59,6 +59,7 @@ struct simulation_container
int m_seed = 5;
int m_num_modes = 9;
int m_refine_steps = 3;
int m_device_id = 0;

std::vector<std::string> m_complex_names;
std::string m_config_json_path;
Expand All @@ -79,7 +80,8 @@ struct simulation_container
int local_only,
int max_step,
int verbosity,
int exh):
int exh,
int device_id):

m_seed(seed),
m_num_modes(num_modes),
Expand All @@ -93,7 +95,8 @@ struct simulation_container
m_verbosity(verbosity),
m_exhaustiveness(exh),
m_isGPU(true),
m_successful_property_count (0)
m_successful_property_count (0),
m_device_id(device_id)
{
//m_out_phrase = util_random_string(5);
}
Expand Down Expand Up @@ -490,7 +493,7 @@ struct simulation_container
vina_cuda_worker vcw(m_seed, m_num_modes, m_refine_steps, props[i].center_x, props[i].center_y,
props[i].center_z, props[i].protein_name,props[i].ligand_name,
local_only, std::vector<double>{props[i].box_x, props[i].box_y, props[i].box_z}, m_max_global_steps, m_verbosity,
m_exhaustiveness, workdir, input_dir, out_phrase);
m_exhaustiveness, workdir, input_dir, out_phrase, m_device_id);
try
{
int ret = vcw.launch();
Expand Down
6 changes: 5 additions & 1 deletion unidock/src/main/vina_cuda_worker.h
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Expand Up @@ -80,6 +80,7 @@ class vina_cuda_worker : public Vina
double center_z;
std::string protein_name;
std::string ligand_name;
int m_device_id = 0;
void init(std::string out_phrase)
{
out_dir = workdir + "/" + out_phrase;
Expand All @@ -88,6 +89,7 @@ class vina_cuda_worker : public Vina
boost::filesystem::create_directory(out_dir);
}
m_seed = seed;
checkCUDA(cudaSetDevice(m_device_id));
}
public:
vina_cuda_worker(
Expand All @@ -106,7 +108,8 @@ class vina_cuda_worker : public Vina
int exh,
std::string workdir,
std::string input_dir,
std::string out_phrase):
std::string out_phrase,
int device_id):

seed(seed),
num_modes(num_modes),
Expand All @@ -125,6 +128,7 @@ class vina_cuda_worker : public Vina
ligand_name(ligand_name),
local_only(local_only),
out_dir(out_phrase),
m_device_id(device_id),
Vina{"vina", 0, seed, verbosity, false, NULL}
{
init(out_phrase);
Expand Down
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