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Fix malloc on GPU
This commit is contained in:
parent
3a43d6aea6
commit
0d53d4fcaa
@ -94,12 +94,21 @@ subroutine run_ccsd_space_orb
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! Init
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! Init
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type(c_ptr) :: gpu_data
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type(c_ptr) :: gpu_data
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logical :: do_sp = .False.
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gpu_data = gpu_init(nO, nV, cholesky_mo_num, &
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if (do_sp) then
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gpu_data = gpu_init_sp(nO, nV, cholesky_mo_num, &
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cc_space_v_oo_chol, cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
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cc_space_v_oo_chol, cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
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cc_space_v_oooo, cc_space_v_vooo, cc_space_v_voov, cc_space_v_oovv, cc_space_v_vvoo, &
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cc_space_v_oooo, cc_space_v_vooo, cc_space_v_voov, cc_space_v_oovv, cc_space_v_vvoo, &
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cc_space_v_oovo, cc_space_v_ovvo, cc_space_v_ovov, cc_space_v_ovoo, &
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cc_space_v_oovo, cc_space_v_ovvo, cc_space_v_ovov, cc_space_v_ovoo, &
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cc_space_f_oo, cc_space_f_ov, cc_space_f_vo, cc_space_f_vv)
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cc_space_f_oo, cc_space_f_ov, cc_space_f_vo, cc_space_f_vv)
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else
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gpu_data = gpu_init(nO, nV, cholesky_mo_num, &
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cc_space_v_oo_chol, cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
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cc_space_v_oooo, cc_space_v_vooo, cc_space_v_voov, cc_space_v_oovv, cc_space_v_vvoo, &
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cc_space_v_oovo, cc_space_v_ovvo, cc_space_v_ovov, cc_space_v_ovoo, &
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cc_space_f_oo, cc_space_f_ov, cc_space_f_vo, cc_space_f_vv)
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endif
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if (.not.do_ao_cholesky) then
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if (.not.do_ao_cholesky) then
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print *, 'ao_choleky is required'
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print *, 'ao_choleky is required'
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@ -109,12 +118,20 @@ subroutine run_ccsd_space_orb
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call guess_t1(nO,nV,cc_space_f_o,cc_space_f_v,cc_space_f_ov,t1)
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call guess_t1(nO,nV,cc_space_f_o,cc_space_f_v,cc_space_f_ov,t1)
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call guess_t2(nO,nV,cc_space_f_o,cc_space_f_v,cc_space_v_oovv,t2)
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call guess_t2(nO,nV,cc_space_f_o,cc_space_f_v,cc_space_v_oovv,t2)
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call gpu_upload(gpu_data, nO, nV, t1, t2);
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if (do_sp) then
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call gpu_upload_sp(gpu_data, nO, nV, t1, t2);
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else
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call gpu_upload(gpu_data, nO, nV, t1, t2);
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endif
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!print*,'hf_energy', hf_energy
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!print*,'hf_energy', hf_energy
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call det_energy(det,uncorr_energy)
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call det_energy(det,uncorr_energy)
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print*,'Det energy', uncorr_energy
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print*,'Det energy', uncorr_energy
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energy = ccsd_energy_space_gpu(gpu_data)
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if (do_sp) then
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energy = ccsd_energy_space_gpu_sp(gpu_data)
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else
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energy = ccsd_energy_space_gpu(gpu_data)
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endif
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print*,'Guess energy', uncorr_energy+energy, energy
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print*,'Guess energy', uncorr_energy+energy, energy
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nb_iter = 0
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nb_iter = 0
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@ -133,18 +150,39 @@ subroutine run_ccsd_space_orb
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! Residue
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! Residue
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!$OMP PARALLEL SECTIONS
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!$OMP PARALLEL SECTIONS
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!$OMP SECTION
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!$OMP SECTION
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call compute_H_oo_chol_gpu(gpu_data,0)
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if (do_sp) then
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call compute_H_oo_chol_gpu_sp(gpu_data,0)
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else
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call compute_H_oo_chol_gpu(gpu_data,0)
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endif
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!$OMP SECTION
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!$OMP SECTION
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call compute_H_vo_chol_gpu(gpu_data,1)
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if (do_sp) then
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call compute_H_vo_chol_gpu_sp(gpu_data,1)
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else
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call compute_H_vo_chol_gpu(gpu_data,1)
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endif
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!$OMP SECTION
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!$OMP SECTION
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call compute_H_vv_chol_gpu(gpu_data,2)
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if (do_sp) then
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call compute_H_vv_chol_gpu_sp(gpu_data,2)
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else
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call compute_H_vv_chol_gpu(gpu_data,2)
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endif
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!$OMP END PARALLEL SECTIONS
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!$OMP END PARALLEL SECTIONS
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call compute_r1_space_chol_gpu(gpu_data, nO, nV, t1, r1, max_r1)
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if (do_sp) then
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call compute_r2_space_chol_gpu(gpu_data, nO, nV, t1, r2, max_r2)
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call compute_r1_space_chol_gpu_sp(gpu_data, nO, nV, t1, r1, max_r1)
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else
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call compute_r1_space_chol_gpu(gpu_data, nO, nV, t1, r1, max_r1)
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endif
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if (do_sp) then
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call compute_r2_space_chol_gpu_sp(gpu_data, nO, nV, t1, r2, max_r2)
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else
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call compute_r2_space_chol_gpu(gpu_data, nO, nV, t1, r2, max_r2)
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endif
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max_r = max(max_r1,max_r2)
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max_r = max(max_r1,max_r2)
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@ -162,10 +200,18 @@ subroutine run_ccsd_space_orb
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print*,'Unkown cc_method_method: '//cc_update_method
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print*,'Unkown cc_method_method: '//cc_update_method
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endif
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endif
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call gpu_upload(gpu_data, nO, nV, t1, t2);
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if (do_sp) then
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call gpu_upload_sp(gpu_data, nO, nV, t1, t2);
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else
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call gpu_upload(gpu_data, nO, nV, t1, t2);
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endif
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! Energy
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! Energy
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energy = ccsd_energy_space_gpu(gpu_data)
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if (do_sp) then
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energy = ccsd_energy_space_gpu_sp(gpu_data)
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else
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energy = ccsd_energy_space_gpu(gpu_data)
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endif
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write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,ES10.2,A3,ES10.2,A2)') ' | ',nb_iter,' | ', uncorr_energy+energy,' | ', energy,' | ', max_r1,' | ', max_r2,' |'
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write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,ES10.2,A3,ES10.2,A2)') ' | ',nb_iter,' | ', uncorr_energy+energy,' | ', energy,' | ', max_r1,' | ', max_r2,' |'
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nb_iter = nb_iter + 1
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nb_iter = nb_iter + 1
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File diff suppressed because it is too large
Load Diff
@ -1,3 +1,5 @@
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#define MULTIGPU 1
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typedef struct {
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typedef struct {
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double* cc_space_v_oo_chol;
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double* cc_space_v_oo_chol;
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double* cc_space_v_ov_chol;
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double* cc_space_v_ov_chol;
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@ -28,4 +30,33 @@ typedef struct {
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int cholesky_mo_num;
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int cholesky_mo_num;
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} gpu_data;
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} gpu_data;
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#define MULTIGPU 1
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typedef struct {
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float* cc_space_v_oo_chol;
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float* cc_space_v_ov_chol;
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float* cc_space_v_vo_chol;
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float* cc_space_v_vv_chol;
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float* cc_space_v_oooo;
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float* cc_space_v_vooo;
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float* cc_space_v_voov;
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float* cc_space_v_oovv;
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float* cc_space_v_vvoo;
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float* cc_space_v_oovo;
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float* cc_space_v_ovvo;
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float* cc_space_v_ovov;
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float* cc_space_v_ovoo;
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float* cc_space_f_oo;
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float* cc_space_f_ov;
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float* cc_space_f_vo;
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float* cc_space_f_vv;
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float* tau;
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float* tau_x;
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float* t1;
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float* t2;
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float* H_oo;
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float* H_vo;
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float* H_vv;
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int nO;
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int nV;
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int cholesky_mo_num;
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} gpu_data_sp;
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@ -4,6 +4,7 @@
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#include <omp.h>
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#include <omp.h>
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#include <cublas_v2.h>
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#include <cublas_v2.h>
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#include <cuda_runtime.h>
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#include <cuda_runtime.h>
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#include <assert.h>
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#define BLOCK_SIZE 16
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#define BLOCK_SIZE 16
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@ -16,6 +17,7 @@ void dgemm_(char*, char*, int*, int*, int*, double*, double*, int*, double*, int
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void gpu_dgemm(char transa, char transb, int m, int n, int k, double alpha,
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void gpu_dgemm(char transa, char transb, int m, int n, int k, double alpha,
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double* A, int lda, double* B, int ldb, double beta, double* C, int ldc)
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double* A, int lda, double* B, int ldb, double beta, double* C, int ldc)
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{
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{
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cudaError_t cudaStat = cudaSuccess;
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cublasHandle_t handle;
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cublasHandle_t handle;
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cublasCreate(&handle);
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cublasCreate(&handle);
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@ -25,36 +27,48 @@ void gpu_dgemm(char transa, char transb, int m, int n, int k, double alpha,
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cublasOperation_t ta, tb;
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cublasOperation_t ta, tb;
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if (transa == 'N') {
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if (transa == 'N') {
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cudaMalloc((void**)&d_A, lda*k*sizeof(double));
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cudaStat = cudaMalloc((void**)&d_A, (size_t) lda*k*sizeof(double));
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cublasSetMatrix(m, k, sizeof(double), A, lda, d_A, lda);
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assert(cudaStat == cudaSuccess);
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cudaStat = cublasSetMatrix(m, k, sizeof(double), A, lda, d_A, lda);
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assert(cudaStat == cudaSuccess);
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ta = CUBLAS_OP_N;
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ta = CUBLAS_OP_N;
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} else {
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} else {
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cudaMalloc((void**)&d_A, lda*m*sizeof(double));
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cudaStat = cudaMalloc((void**)&d_A, (size_t) lda*m*sizeof(double));
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cublasSetMatrix(k, m, sizeof(double), A, lda, d_A, lda);
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assert(cudaStat == cudaSuccess);
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cudaStat = cublasSetMatrix(k, m, sizeof(double), A, lda, d_A, lda);
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assert(cudaStat == cudaSuccess);
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ta = CUBLAS_OP_T;
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ta = CUBLAS_OP_T;
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}
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}
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if (transb == 'N') {
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if (transb == 'N') {
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cudaMalloc((void**)&d_B, ldb*n*sizeof(double));
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cudaStat = cudaMalloc((void**)&d_B, (size_t) ldb*n*sizeof(double));
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cublasSetMatrix(k, n, sizeof(double), B, ldb, d_B, ldb);
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assert(cudaStat == cudaSuccess);
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cudaStat = cublasSetMatrix(k, n, sizeof(double), B, ldb, d_B, ldb);
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assert(cudaStat == cudaSuccess);
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tb = CUBLAS_OP_N;
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tb = CUBLAS_OP_N;
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} else {
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} else {
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cudaMalloc((void**)&d_B, ldb*k*sizeof(double));
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cudaStat = cudaMalloc((void**)&d_B, (size_t) ldb*k*sizeof(double));
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cublasSetMatrix(n, k, sizeof(double), B, ldb, d_B, ldb);
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assert(cudaStat == cudaSuccess);
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cudaStat = cublasSetMatrix(n, k, sizeof(double), B, ldb, d_B, ldb);
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assert(cudaStat == cudaSuccess);
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tb = CUBLAS_OP_T;
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tb = CUBLAS_OP_T;
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}
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}
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cudaMalloc((void**)&d_C, ldc*n*sizeof(double));
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cudaStat = cudaMalloc((void**)&d_C, (size_t) ldc*n*sizeof(double));
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assert(cudaStat == cudaSuccess);
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if (beta != 0.) {
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if (beta != 0.) {
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cublasSetMatrix(m, n, sizeof(double), C, ldc, d_C, ldc);
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cudaStat = cublasSetMatrix(m, n, sizeof(double), C, ldc, d_C, ldc);
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assert(cudaStat == cudaSuccess);
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}
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}
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cublasDgemm(handle, ta, tb, m, n, k, &alpha, d_A, lda, d_B, ldb, &beta, d_C, ldc);
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cudaStat = cublasDgemm(handle, ta, tb, m, n, k, &alpha, d_A, lda, d_B, ldb, &beta, d_C, ldc);
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assert(cudaStat == cudaSuccess);
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cublasGetMatrix(m, n, sizeof(double), d_C, ldc, C, ldc);
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cudaFree(d_A);
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cudaFree(d_A);
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cudaFree(d_B);
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cudaFree(d_B);
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cudaStat = cublasGetMatrix(m, n, sizeof(double), d_C, ldc, C, ldc);
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assert(cudaStat == cudaSuccess);
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cudaFree(d_C);
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cudaFree(d_C);
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cublasDestroy(handle);
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cublasDestroy(handle);
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}
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}
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@ -5,6 +5,7 @@
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#include <cublas_v2.h>
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#include <cublas_v2.h>
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#include <cuda_runtime.h>
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#include <cuda_runtime.h>
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#include "gpu.h"
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#include "gpu.h"
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#include "assert.h"
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gpu_data* gpu_init(
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gpu_data* gpu_init(
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int nO, int nV, int cholesky_mo_num,
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int nO, int nV, int cholesky_mo_num,
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@ -18,117 +19,143 @@ gpu_data* gpu_init(
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double* cc_space_f_vo, double* cc_space_f_vv)
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double* cc_space_f_vo, double* cc_space_f_vv)
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{
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{
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int ngpus = 1;
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int ngpus = 1;
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cudaGetDeviceCount(&ngpus);
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if (MULTIGPU == 1) cudaGetDeviceCount(&ngpus);
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gpu_data* data = (gpu_data*) malloc (ngpus*sizeof(gpu_data));
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gpu_data* data = (gpu_data*) malloc (ngpus*sizeof(gpu_data));
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assert (data != NULL);
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#pragma omp parallel num_threads(ngpus)
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#pragma omp parallel num_threads(ngpus)
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{
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{
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int lda;
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cudaError_t cudaStat = cudaSuccess;
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size_t lda;
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int igpu = omp_get_thread_num();
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int igpu = omp_get_thread_num();
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cudaSetDevice(igpu);
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cudaSetDevice(igpu);
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cublasHandle_t handle;
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cublasHandle_t handle;
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cublasCreate(&handle);
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cublasCreate(&handle);
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double* d_cc_space_v_oo_chol;
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double* d_cc_space_v_oo_chol;
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lda = cholesky_mo_num * nO;
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lda = cholesky_mo_num * nO;
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cudaMalloc((void **)&d_cc_space_v_oo_chol, lda * nO * sizeof(double));
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cudaStat = cudaMalloc((void **)&d_cc_space_v_oo_chol, lda * nO * sizeof(double));
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assert (cudaStat == cudaSuccess);
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cublasSetMatrix(cholesky_mo_num*nO, nO, sizeof(double), cc_space_v_oo_chol, lda, d_cc_space_v_oo_chol, lda);
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cublasSetMatrix(cholesky_mo_num*nO, nO, sizeof(double), cc_space_v_oo_chol, lda, d_cc_space_v_oo_chol, lda);
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double* d_cc_space_v_ov_chol;
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double* d_cc_space_v_ov_chol;
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lda = cholesky_mo_num * nO;
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lda = cholesky_mo_num * nO;
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cudaMalloc((void **)&d_cc_space_v_ov_chol, lda * nV * sizeof(double));
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cudaStat = cudaMalloc((void **)&d_cc_space_v_ov_chol, lda * nV * sizeof(double));
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assert (cudaStat == cudaSuccess);
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cublasSetMatrix(cholesky_mo_num*nO, nV, sizeof(double), cc_space_v_ov_chol, lda, d_cc_space_v_ov_chol, lda);
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cublasSetMatrix(cholesky_mo_num*nO, nV, sizeof(double), cc_space_v_ov_chol, lda, d_cc_space_v_ov_chol, lda);
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double* d_cc_space_v_vo_chol;
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double* d_cc_space_v_vo_chol;
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lda = cholesky_mo_num * nV;
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lda = cholesky_mo_num * nV;
|
||||||
cudaMalloc((void **)&d_cc_space_v_vo_chol, lda * nO * sizeof(double));
|
cudaStat = cudaMalloc((void **)&d_cc_space_v_vo_chol, lda * nO * sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
cublasSetMatrix(cholesky_mo_num*nV, nO, sizeof(double), cc_space_v_vo_chol, lda, d_cc_space_v_vo_chol, lda);
|
cublasSetMatrix(cholesky_mo_num*nV, nO, sizeof(double), cc_space_v_vo_chol, lda, d_cc_space_v_vo_chol, lda);
|
||||||
|
|
||||||
double* d_cc_space_v_vv_chol;
|
double* d_cc_space_v_vv_chol;
|
||||||
lda = cholesky_mo_num * nV;
|
lda = cholesky_mo_num * nV;
|
||||||
cudaMalloc((void **)&d_cc_space_v_vv_chol, lda * nV * sizeof(double));
|
cudaStat = cudaMalloc((void **)&d_cc_space_v_vv_chol, lda * nV * sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
cublasSetMatrix(cholesky_mo_num*nV, nV, sizeof(double), cc_space_v_vv_chol, lda, d_cc_space_v_vv_chol, lda);
|
cublasSetMatrix(cholesky_mo_num*nV, nV, sizeof(double), cc_space_v_vv_chol, lda, d_cc_space_v_vv_chol, lda);
|
||||||
|
|
||||||
double* d_cc_space_v_oooo;
|
double* d_cc_space_v_oooo;
|
||||||
cudaMalloc((void**)&d_cc_space_v_oooo, nO*nO*nO*nO*sizeof(double));
|
cudaStat = cudaMalloc((void**)&d_cc_space_v_oooo, nO*nO*nO*nO*sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
cublasSetMatrix(nO*nO, nO*nO, sizeof(double), cc_space_v_oooo, nO*nO, d_cc_space_v_oooo, nO*nO);
|
cublasSetMatrix(nO*nO, nO*nO, sizeof(double), cc_space_v_oooo, nO*nO, d_cc_space_v_oooo, nO*nO);
|
||||||
|
|
||||||
double* d_cc_space_v_vooo;
|
double* d_cc_space_v_vooo;
|
||||||
cudaMalloc((void**)&d_cc_space_v_vooo, nV*nO*nO*nO*sizeof(double));
|
cudaStat = cudaMalloc((void**)&d_cc_space_v_vooo, nV*nO*nO*nO*sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
cublasSetMatrix(nV*nO, nO*nO, sizeof(double), cc_space_v_vooo, nV*nO, d_cc_space_v_vooo, nV*nO);
|
cublasSetMatrix(nV*nO, nO*nO, sizeof(double), cc_space_v_vooo, nV*nO, d_cc_space_v_vooo, nV*nO);
|
||||||
|
|
||||||
double* d_cc_space_v_voov;
|
double* d_cc_space_v_voov;
|
||||||
cudaMalloc((void**)&d_cc_space_v_voov, nV*nO*nO*nV*sizeof(double));
|
cudaStat = cudaMalloc((void**)&d_cc_space_v_voov, nV*nO*nO*nV*sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
cublasSetMatrix(nV*nO, nO*nV, sizeof(double), cc_space_v_voov, nV*nO, d_cc_space_v_voov, nV*nO);
|
cublasSetMatrix(nV*nO, nO*nV, sizeof(double), cc_space_v_voov, nV*nO, d_cc_space_v_voov, nV*nO);
|
||||||
|
|
||||||
double* d_cc_space_v_oovv;
|
double* d_cc_space_v_oovv;
|
||||||
cudaMalloc((void**)&d_cc_space_v_oovv, nO*nO*nV*nV*sizeof(double));
|
cudaStat = cudaMalloc((void**)&d_cc_space_v_oovv, nO*nO*nV*nV*sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), cc_space_v_oovv, nO*nO, d_cc_space_v_oovv, nO*nO);
|
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), cc_space_v_oovv, nO*nO, d_cc_space_v_oovv, nO*nO);
|
||||||
|
|
||||||
double* d_cc_space_v_vvoo;
|
double* d_cc_space_v_vvoo;
|
||||||
cudaMalloc((void**)&d_cc_space_v_vvoo, nV*nV*nO*nO*sizeof(double));
|
cudaStat = cudaMalloc((void**)&d_cc_space_v_vvoo, nV*nV*nO*nO*sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
cublasSetMatrix(nV*nV, nO*nO, sizeof(double), cc_space_v_vvoo, nV*nV, d_cc_space_v_vvoo, nV*nV);
|
cublasSetMatrix(nV*nV, nO*nO, sizeof(double), cc_space_v_vvoo, nV*nV, d_cc_space_v_vvoo, nV*nV);
|
||||||
|
|
||||||
double* d_cc_space_v_oovo;
|
double* d_cc_space_v_oovo;
|
||||||
lda = nO*nO;
|
lda = nO*nO;
|
||||||
cudaMalloc((void **)&d_cc_space_v_oovo, nO*nO*nV*nO * sizeof(double));
|
cudaStat = cudaMalloc((void **)&d_cc_space_v_oovo, nO*nO*nV*nO * sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
cublasSetMatrix(lda, nV*nO, sizeof(double), cc_space_v_oovo, lda, d_cc_space_v_oovo, lda);
|
cublasSetMatrix(lda, nV*nO, sizeof(double), cc_space_v_oovo, lda, d_cc_space_v_oovo, lda);
|
||||||
|
|
||||||
double* d_cc_space_v_ovvo;
|
double* d_cc_space_v_ovvo;
|
||||||
lda = nO*nV;
|
lda = nO*nV;
|
||||||
cudaMalloc((void **)&d_cc_space_v_ovvo, nO*nV*nV*nO * sizeof(double));
|
cudaStat = cudaMalloc((void **)&d_cc_space_v_ovvo, nO*nV*nV*nO * sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
cublasSetMatrix(lda, nV*nO, sizeof(double), cc_space_v_ovvo, lda, d_cc_space_v_ovvo, lda);
|
cublasSetMatrix(lda, nV*nO, sizeof(double), cc_space_v_ovvo, lda, d_cc_space_v_ovvo, lda);
|
||||||
|
|
||||||
double* d_cc_space_v_ovov;
|
double* d_cc_space_v_ovov;
|
||||||
lda = nO*nV;
|
lda = nO*nV;
|
||||||
cudaMalloc((void **)&d_cc_space_v_ovov, nO*nV*nV*nO * sizeof(double));
|
cudaStat = cudaMalloc((void **)&d_cc_space_v_ovov, nO*nV*nV*nO * sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
cublasSetMatrix(lda, nV*nO, sizeof(double), cc_space_v_ovov, lda, d_cc_space_v_ovov, lda);
|
cublasSetMatrix(lda, nV*nO, sizeof(double), cc_space_v_ovov, lda, d_cc_space_v_ovov, lda);
|
||||||
|
|
||||||
double* d_cc_space_v_ovoo;
|
double* d_cc_space_v_ovoo;
|
||||||
lda = nO*nV;
|
lda = nO*nV;
|
||||||
cudaMalloc((void **)&d_cc_space_v_ovoo, nO*nV*nO*nO * sizeof(double));
|
cudaStat = cudaMalloc((void **)&d_cc_space_v_ovoo, nO*nV*nO*nO * sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
cublasSetMatrix(lda, nO*nO, sizeof(double), cc_space_v_ovoo, lda, d_cc_space_v_ovoo, lda);
|
cublasSetMatrix(lda, nO*nO, sizeof(double), cc_space_v_ovoo, lda, d_cc_space_v_ovoo, lda);
|
||||||
|
|
||||||
double* d_cc_space_f_oo;
|
double* d_cc_space_f_oo;
|
||||||
cudaMalloc((void**)&d_cc_space_f_oo, nO*nO*sizeof(double));
|
cudaStat = cudaMalloc((void**)&d_cc_space_f_oo, nO*nO*sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
cublasSetMatrix(nO, nO, sizeof(double), cc_space_f_oo, nO, d_cc_space_f_oo, nO);
|
cublasSetMatrix(nO, nO, sizeof(double), cc_space_f_oo, nO, d_cc_space_f_oo, nO);
|
||||||
|
|
||||||
double* d_cc_space_f_vo;
|
double* d_cc_space_f_vo;
|
||||||
cudaMalloc((void**)&d_cc_space_f_vo, nV*nO*sizeof(double));
|
cudaStat = cudaMalloc((void**)&d_cc_space_f_vo, nV*nO*sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
cublasSetMatrix(nV, nO, sizeof(double), cc_space_f_vo, nV, d_cc_space_f_vo, nV);
|
cublasSetMatrix(nV, nO, sizeof(double), cc_space_f_vo, nV, d_cc_space_f_vo, nV);
|
||||||
|
|
||||||
double* d_cc_space_f_ov;
|
double* d_cc_space_f_ov;
|
||||||
cudaMalloc((void**)&d_cc_space_f_ov, nV*nO*sizeof(double));
|
cudaStat = cudaMalloc((void**)&d_cc_space_f_ov, nV*nO*sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
cublasSetMatrix(nO, nV, sizeof(double), cc_space_f_ov, nO, d_cc_space_f_ov, nO);
|
cublasSetMatrix(nO, nV, sizeof(double), cc_space_f_ov, nO, d_cc_space_f_ov, nO);
|
||||||
|
|
||||||
double* d_cc_space_f_vv;
|
double* d_cc_space_f_vv;
|
||||||
cudaMalloc((void**)&d_cc_space_f_vv, nV*nV*sizeof(double));
|
cudaStat = cudaMalloc((void**)&d_cc_space_f_vv, nV*nV*sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
cublasSetMatrix(nV, nV, sizeof(double), cc_space_f_vv, nV, d_cc_space_f_vv, nV);
|
cublasSetMatrix(nV, nV, sizeof(double), cc_space_f_vv, nV, d_cc_space_f_vv, nV);
|
||||||
|
|
||||||
double* d_tau;
|
double* d_tau;
|
||||||
lda = nO * nO;
|
lda = nO * nO;
|
||||||
cudaMalloc((void **)&d_tau, lda * nV * nV * sizeof(double));
|
cudaStat = cudaMalloc((void **)&d_tau, lda * nV * nV * sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
|
|
||||||
double* d_tau_x;
|
double* d_tau_x;
|
||||||
lda = nO * nO;
|
lda = nO * nO;
|
||||||
cudaMalloc((void **)&d_tau_x, lda * nV * nV * sizeof(double));
|
cudaStat = cudaMalloc((void **)&d_tau_x, lda * nV * nV * sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
|
|
||||||
double* d_t1;
|
double* d_t1;
|
||||||
cudaMalloc((void **)&d_t1, nO * nV * sizeof(double));
|
cudaStat = cudaMalloc((void **)&d_t1, nO * nV * sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
|
|
||||||
double* d_t2;
|
double* d_t2;
|
||||||
cudaMalloc((void **)&d_t2, nO*nO*nV*nV * sizeof(double));
|
cudaStat = cudaMalloc((void **)&d_t2, nO*nO*nV*nV * sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
|
|
||||||
double* d_H_oo;
|
double* d_H_oo;
|
||||||
cudaMalloc((void **)&d_H_oo, nO * nO * sizeof(double));
|
cudaStat = cudaMalloc((void **)&d_H_oo, nO * nO * sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
|
|
||||||
double* d_H_vo;
|
double* d_H_vo;
|
||||||
cudaMalloc((void **)&d_H_vo, nV * nO * sizeof(double));
|
cudaStat = cudaMalloc((void **)&d_H_vo, nV * nO * sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
|
|
||||||
double* d_H_vv;
|
double* d_H_vv;
|
||||||
cudaMalloc((void **)&d_H_vv, nV * nV * sizeof(double));
|
cudaStat = cudaMalloc((void **)&d_H_vv, nV * nV * sizeof(double));
|
||||||
|
assert (cudaStat == cudaSuccess);
|
||||||
|
|
||||||
data[igpu].cc_space_v_oo_chol = d_cc_space_v_oo_chol;
|
data[igpu].cc_space_v_oo_chol = d_cc_space_v_oo_chol;
|
||||||
data[igpu].cc_space_v_ov_chol = d_cc_space_v_ov_chol;
|
data[igpu].cc_space_v_ov_chol = d_cc_space_v_ov_chol;
|
||||||
@ -164,3 +191,41 @@ gpu_data* gpu_init(
|
|||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
|
void gpu_deinit(gpu_data* data)
|
||||||
|
{
|
||||||
|
int ngpus = 1;
|
||||||
|
if (MULTIGPU == 1) cudaGetDeviceCount(&ngpus);
|
||||||
|
|
||||||
|
#pragma omp parallel num_threads(ngpus)
|
||||||
|
{
|
||||||
|
size_t lda;
|
||||||
|
int igpu = omp_get_thread_num();
|
||||||
|
cudaSetDevice(igpu);
|
||||||
|
|
||||||
|
free(data[igpu].cc_space_v_oo_chol);
|
||||||
|
free(data[igpu].cc_space_v_ov_chol);
|
||||||
|
free(data[igpu].cc_space_v_vo_chol);
|
||||||
|
free(data[igpu].cc_space_v_vv_chol);
|
||||||
|
free(data[igpu].cc_space_v_oooo);
|
||||||
|
free(data[igpu].cc_space_v_vooo);
|
||||||
|
free(data[igpu].cc_space_v_voov);
|
||||||
|
free(data[igpu].cc_space_v_oovv);
|
||||||
|
free(data[igpu].cc_space_v_vvoo);
|
||||||
|
free(data[igpu].cc_space_v_oovo);
|
||||||
|
free(data[igpu].cc_space_v_ovvo);
|
||||||
|
free(data[igpu].cc_space_v_ovov);
|
||||||
|
free(data[igpu].cc_space_v_ovoo);
|
||||||
|
free(data[igpu].cc_space_f_oo);
|
||||||
|
free(data[igpu].cc_space_f_ov);
|
||||||
|
free(data[igpu].cc_space_f_vo);
|
||||||
|
free(data[igpu].cc_space_f_vv);
|
||||||
|
free(data[igpu].tau);
|
||||||
|
free(data[igpu].tau_x);
|
||||||
|
free(data[igpu].t1);
|
||||||
|
free(data[igpu].t2);
|
||||||
|
free(data[igpu].H_oo);
|
||||||
|
free(data[igpu].H_vo);
|
||||||
|
free(data[igpu].H_vv);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
@ -30,6 +30,32 @@ module gpu_module
|
|||||||
real(c_double), intent(in) :: cc_space_f_vv(nV,nV)
|
real(c_double), intent(in) :: cc_space_f_vv(nV,nV)
|
||||||
end function
|
end function
|
||||||
|
|
||||||
|
type(c_ptr) function gpu_init_sp(nO, nV, cholesky_mo_num, &
|
||||||
|
cc_space_v_oo_chol, cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
|
||||||
|
cc_space_v_oooo, cc_space_v_vooo, cc_space_v_voov, cc_space_v_oovv, cc_space_v_vvoo, &
|
||||||
|
cc_space_v_oovo, cc_space_v_ovvo, cc_space_v_ovov, cc_space_v_ovoo, &
|
||||||
|
cc_space_f_oo, cc_space_f_ov, cc_space_f_vo, cc_space_f_vv) bind(C)
|
||||||
|
import c_int, c_double, c_ptr
|
||||||
|
integer(c_int), intent(in), value :: nO, nV, cholesky_mo_num
|
||||||
|
real(c_double), intent(in) :: cc_space_v_oo_chol(cholesky_mo_num,nO,nO)
|
||||||
|
real(c_double), intent(in) :: cc_space_v_ov_chol(cholesky_mo_num,nO,nV)
|
||||||
|
real(c_double), intent(in) :: cc_space_v_vo_chol(cholesky_mo_num,nV,nO)
|
||||||
|
real(c_double), intent(in) :: cc_space_v_vv_chol(cholesky_mo_num,nV,nV)
|
||||||
|
real(c_double), intent(in) :: cc_space_v_oooo(nO,nO,nO,nO)
|
||||||
|
real(c_double), intent(in) :: cc_space_v_vooo(nV,nO,nO,nO)
|
||||||
|
real(c_double), intent(in) :: cc_space_v_voov(nV,nO,nO,nV)
|
||||||
|
real(c_double), intent(in) :: cc_space_v_oovv(nO,nO,nV,nV)
|
||||||
|
real(c_double), intent(in) :: cc_space_v_vvoo(nV,nV,nO,nO)
|
||||||
|
real(c_double), intent(in) :: cc_space_v_oovo(nO,nO,nV,nO)
|
||||||
|
real(c_double), intent(in) :: cc_space_v_ovvo(nO,nV,nV,nO)
|
||||||
|
real(c_double), intent(in) :: cc_space_v_ovov(nO,nV,nO,nV)
|
||||||
|
real(c_double), intent(in) :: cc_space_v_ovoo(nO,nV,nO,nO)
|
||||||
|
real(c_double), intent(in) :: cc_space_f_oo(nO,nO)
|
||||||
|
real(c_double), intent(in) :: cc_space_f_ov(nO,nV)
|
||||||
|
real(c_double), intent(in) :: cc_space_f_vo(nV,nO)
|
||||||
|
real(c_double), intent(in) :: cc_space_f_vv(nV,nV)
|
||||||
|
end function
|
||||||
|
|
||||||
subroutine gpu_upload(gpu_data, nO, nV, t1, t2) bind(C)
|
subroutine gpu_upload(gpu_data, nO, nV, t1, t2) bind(C)
|
||||||
import c_int, c_double, c_ptr
|
import c_int, c_double, c_ptr
|
||||||
type(c_ptr), value :: gpu_data
|
type(c_ptr), value :: gpu_data
|
||||||
@ -38,21 +64,29 @@ module gpu_module
|
|||||||
real(c_double), intent(in) :: t2(nO,nO,nV,nV)
|
real(c_double), intent(in) :: t2(nO,nO,nV,nV)
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
|
subroutine gpu_upload_sp(gpu_data, nO, nV, t1, t2) bind(C)
|
||||||
|
import c_int, c_double, c_ptr
|
||||||
|
type(c_ptr), value :: gpu_data
|
||||||
|
integer(c_int), intent(in), value :: nO, nV
|
||||||
|
real(c_double), intent(in) :: t1(nO,nV)
|
||||||
|
real(c_double), intent(in) :: t2(nO,nO,nV,nV)
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
subroutine compute_H_oo_chol_gpu(gpu_data, igpu) bind(C)
|
subroutine compute_H_oo_chol_gpu(gpu_data, igpu) bind(C)
|
||||||
import c_int, c_double, c_ptr
|
import c_int, c_ptr
|
||||||
type(c_ptr), value :: gpu_data
|
type(c_ptr), value :: gpu_data
|
||||||
integer(c_int), intent(in), value :: igpu
|
integer(c_int), intent(in), value :: igpu
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
subroutine compute_H_vo_chol_gpu(gpu_data, igpu) bind(C)
|
subroutine compute_H_vo_chol_gpu(gpu_data, igpu) bind(C)
|
||||||
import c_int, c_double, c_ptr
|
import c_int, c_ptr
|
||||||
type(c_ptr), value :: gpu_data
|
type(c_ptr), value :: gpu_data
|
||||||
integer(c_int), intent(in), value :: igpu
|
integer(c_int), intent(in), value :: igpu
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
subroutine compute_H_vv_chol_gpu(gpu_data, igpu) bind(C)
|
subroutine compute_H_vv_chol_gpu(gpu_data, igpu) bind(C)
|
||||||
import c_int, c_double, c_ptr
|
import c_int, c_ptr
|
||||||
type(c_ptr), value :: gpu_data
|
type(c_ptr), value :: gpu_data
|
||||||
integer(c_int), intent(in), value :: igpu
|
integer(c_int), intent(in), value :: igpu
|
||||||
end subroutine
|
end subroutine
|
||||||
@ -81,6 +115,47 @@ module gpu_module
|
|||||||
end function
|
end function
|
||||||
|
|
||||||
|
|
||||||
|
subroutine compute_H_oo_chol_gpu_sp(gpu_data, igpu) bind(C)
|
||||||
|
import c_int, c_ptr
|
||||||
|
type(c_ptr), value :: gpu_data
|
||||||
|
integer(c_int), intent(in), value :: igpu
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
subroutine compute_H_vo_chol_gpu_sp(gpu_data, igpu) bind(C)
|
||||||
|
import c_int, c_ptr
|
||||||
|
type(c_ptr), value :: gpu_data
|
||||||
|
integer(c_int), intent(in), value :: igpu
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
subroutine compute_H_vv_chol_gpu_sp(gpu_data, igpu) bind(C)
|
||||||
|
import c_int, c_ptr
|
||||||
|
type(c_ptr), value :: gpu_data
|
||||||
|
integer(c_int), intent(in), value :: igpu
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
subroutine compute_r1_space_chol_gpu_sp(gpu_data, nO, nV, t1, r1, max_r1) bind(C)
|
||||||
|
import c_int, c_double, c_ptr
|
||||||
|
type(c_ptr), value :: gpu_data
|
||||||
|
integer(c_int), intent(in), value :: nO, nV
|
||||||
|
real(c_double), intent(in) :: t1(nO,nV)
|
||||||
|
real(c_double), intent(out) :: r1(nO,nO,nV,nV)
|
||||||
|
real(c_double), intent(out) :: max_r1
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
subroutine compute_r2_space_chol_gpu_sp(gpu_data, nO, nV, t1, r2, max_r2) bind(C)
|
||||||
|
import c_int, c_double, c_ptr
|
||||||
|
type(c_ptr), value :: gpu_data
|
||||||
|
integer(c_int), intent(in), value :: nO, nV
|
||||||
|
real(c_double), intent(in) :: t1(nO,nV)
|
||||||
|
real(c_double), intent(out) :: r2(nO,nO,nV,nV)
|
||||||
|
real(c_double), intent(out) :: max_r2
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
double precision function ccsd_energy_space_gpu_sp(gpu_data) bind(C)
|
||||||
|
import c_ptr
|
||||||
|
type(c_ptr), value :: gpu_data
|
||||||
|
end function
|
||||||
|
|
||||||
subroutine gpu_dgemm(transa, transb, m, n, k, alpha, A, lda, B, ldb, beta, C, ldc) bind(C)
|
subroutine gpu_dgemm(transa, transb, m, n, k, alpha, A, lda, B, ldb, beta, C, ldc) bind(C)
|
||||||
import c_int, c_double, c_char
|
import c_int, c_double, c_char
|
||||||
character(c_char), value :: transa, transb
|
character(c_char), value :: transa, transb
|
||||||
|
Loading…
Reference in New Issue
Block a user