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Installation Issue #290

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dschemlab2025 opened this issue Jan 9, 2025 · 1 comment
Open

Installation Issue #290

dschemlab2025 opened this issue Jan 9, 2025 · 1 comment

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@dschemlab2025
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Downloads/AutoDock-GPU-develop$ make DEVICE=CUDA NUMWI=128
Using Cuda 11.8
Compiling for targets: 50 52 53 60 61 62 70 72 75 80 86 87 89 90
Building adgpu_analysis ...
g++
./host/src/calcenergy.cpp ./host/src/getparameters.cpp ./host/src/main.cpp ./host/src/miscellaneous.cpp ./host/src/performdocking.cpp ./host/src/processgrid.cpp ./host/src/processligand.cpp ./host/src/processresult.cpp ./host/src/setup.cpp
-std=c++17 -I./common -I./host/inc -DVERSION="v1.6-release"
-o./bin/adgpu_analysis
-DUSE_PIPELINE -fopenmp -O3 -DTOOLMODE
DEVICE is set to GPU

CPU_INCLUDE_PATH is undefined
CPU_LIBRARY_PATH is undefined

GPU_INCLUDE_PATH is undefined
GPU_LIBRARY_PATH is undefined

nvcc -DN128WI -use_fast_math --ptxas-options="-v" -gencode arch=compute_50,code=sm_50 -gencode arch=compute_52,code=sm_52 -gencode arch=compute_53,code=sm_53 -gencode arch=compute_60,code=sm_60 -gencode arch=compute_61,code=sm_61 -gencode arch=compute_62,code=sm_62 -gencode arch=compute_70,code=sm_70 -gencode arch=compute_72,code=sm_72 -gencode arch=compute_75,code=sm_75 -gencode arch=compute_80,code=sm_80 -gencode arch=compute_86,code=sm_86 -gencode arch=compute_87,code=sm_87 -gencode arch=compute_89,code=sm_89 -gencode arch=compute_90,code=sm_90 -std=c++11 -I./common -I./host/inc -I -I./cuda -c ./cuda/kernels.cu
ptxas info : 0 bytes gmem, 264 bytes cmem[3]
ptxas info : Compiling entry function 'Z27gpu_gradient_minAdam_kernelPfS' for 'sm_50'
ptxas info : Function properties for Z27gpu_gradient_minAdam_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7416 bytes smem, 336 bytes cmem[0], 112 bytes cmem[2]
ptxas info : Compiling entry function 'Z25gpu_gradient_minAD_kernelPfS' for 'sm_50'
ptxas info : Function properties for Z25gpu_gradient_minAD_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7428 bytes smem, 336 bytes cmem[0], 120 bytes cmem[2]
ptxas info : Compiling entry function 'Z31gpu_gen_and_eval_newpops_kernelPfS_S_S' for 'sm_50'
ptxas info : Function properties for Z31gpu_gen_and_eval_newpops_kernelPfS_S_S
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3672 bytes smem, 352 bytes cmem[0], 44 bytes cmem[2]
ptxas info : Compiling entry function 'Z21gpu_perform_LS_kernelPfS' for 'sm_50'
ptxas info : Function properties for Z21gpu_perform_LS_kernelPfS
16 bytes stack frame, 16 bytes spill stores, 24 bytes spill loads
ptxas info : Used 40 registers, 4112 bytes smem, 336 bytes cmem[0], 44 bytes cmem[2]
ptxas info : Compiling entry function '_Z20gpu_sum_evals_kernelv' for 'sm_50'
ptxas info : Function properties for _Z20gpu_sum_evals_kernelv
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 13 registers, 4 bytes smem, 320 bytes cmem[0]
ptxas info : Compiling entry function 'Z23gpu_calc_initpop_kernelPfS' for 'sm_50'
ptxas info : Function properties for Z23gpu_calc_initpop_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3076 bytes smem, 336 bytes cmem[0], 36 bytes cmem[2]
ptxas info : 0 bytes gmem, 264 bytes cmem[3]
ptxas info : Compiling entry function 'Z27gpu_gradient_minAdam_kernelPfS' for 'sm_52'
ptxas info : Function properties for Z27gpu_gradient_minAdam_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7416 bytes smem, 336 bytes cmem[0], 112 bytes cmem[2]
ptxas info : Compiling entry function 'Z25gpu_gradient_minAD_kernelPfS' for 'sm_52'
ptxas info : Function properties for Z25gpu_gradient_minAD_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7428 bytes smem, 336 bytes cmem[0], 120 bytes cmem[2]
ptxas info : Compiling entry function 'Z31gpu_gen_and_eval_newpops_kernelPfS_S_S' for 'sm_52'
ptxas info : Function properties for Z31gpu_gen_and_eval_newpops_kernelPfS_S_S
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3672 bytes smem, 352 bytes cmem[0], 44 bytes cmem[2]
ptxas info : Compiling entry function 'Z21gpu_perform_LS_kernelPfS' for 'sm_52'
ptxas info : Function properties for Z21gpu_perform_LS_kernelPfS
16 bytes stack frame, 16 bytes spill stores, 24 bytes spill loads
ptxas info : Used 40 registers, 4112 bytes smem, 336 bytes cmem[0], 44 bytes cmem[2]
ptxas info : Compiling entry function '_Z20gpu_sum_evals_kernelv' for 'sm_52'
ptxas info : Function properties for _Z20gpu_sum_evals_kernelv
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 13 registers, 4 bytes smem, 320 bytes cmem[0]
ptxas info : Compiling entry function 'Z23gpu_calc_initpop_kernelPfS' for 'sm_52'
ptxas info : Function properties for Z23gpu_calc_initpop_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3076 bytes smem, 336 bytes cmem[0], 36 bytes cmem[2]
ptxas info : 0 bytes gmem, 264 bytes cmem[3]
ptxas info : Compiling entry function 'Z27gpu_gradient_minAdam_kernelPfS' for 'sm_53'
ptxas info : Function properties for Z27gpu_gradient_minAdam_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7416 bytes smem, 336 bytes cmem[0], 112 bytes cmem[2]
ptxas info : Compiling entry function 'Z25gpu_gradient_minAD_kernelPfS' for 'sm_53'
ptxas info : Function properties for Z25gpu_gradient_minAD_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7428 bytes smem, 336 bytes cmem[0], 120 bytes cmem[2]
ptxas info : Compiling entry function 'Z31gpu_gen_and_eval_newpops_kernelPfS_S_S' for 'sm_53'
ptxas info : Function properties for Z31gpu_gen_and_eval_newpops_kernelPfS_S_S
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3672 bytes smem, 352 bytes cmem[0], 44 bytes cmem[2]
ptxas info : Compiling entry function 'Z21gpu_perform_LS_kernelPfS' for 'sm_53'
ptxas info : Function properties for Z21gpu_perform_LS_kernelPfS
16 bytes stack frame, 16 bytes spill stores, 24 bytes spill loads
ptxas info : Used 40 registers, 4112 bytes smem, 336 bytes cmem[0], 44 bytes cmem[2]
ptxas info : Compiling entry function '_Z20gpu_sum_evals_kernelv' for 'sm_53'
ptxas info : Function properties for _Z20gpu_sum_evals_kernelv
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 13 registers, 4 bytes smem, 320 bytes cmem[0]
ptxas info : Compiling entry function 'Z23gpu_calc_initpop_kernelPfS' for 'sm_53'
ptxas info : Function properties for Z23gpu_calc_initpop_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3076 bytes smem, 336 bytes cmem[0], 36 bytes cmem[2]
ptxas info : 0 bytes gmem, 264 bytes cmem[3]
ptxas info : Compiling entry function 'Z27gpu_gradient_minAdam_kernelPfS' for 'sm_60'
ptxas info : Function properties for Z27gpu_gradient_minAdam_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 63 registers, 7416 bytes smem, 336 bytes cmem[0], 112 bytes cmem[2]
ptxas info : Compiling entry function 'Z25gpu_gradient_minAD_kernelPfS' for 'sm_60'
ptxas info : Function properties for Z25gpu_gradient_minAD_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 63 registers, 7428 bytes smem, 336 bytes cmem[0], 120 bytes cmem[2]
ptxas info : Compiling entry function 'Z31gpu_gen_and_eval_newpops_kernelPfS_S_S' for 'sm_60'
ptxas info : Function properties for Z31gpu_gen_and_eval_newpops_kernelPfS_S_S
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3672 bytes smem, 352 bytes cmem[0], 44 bytes cmem[2]
ptxas info : Compiling entry function 'Z21gpu_perform_LS_kernelPfS' for 'sm_60'
ptxas info : Function properties for Z21gpu_perform_LS_kernelPfS
16 bytes stack frame, 16 bytes spill stores, 24 bytes spill loads
ptxas info : Used 40 registers, 4112 bytes smem, 336 bytes cmem[0], 44 bytes cmem[2]
ptxas info : Compiling entry function '_Z20gpu_sum_evals_kernelv' for 'sm_60'
ptxas info : Function properties for _Z20gpu_sum_evals_kernelv
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 13 registers, 4 bytes smem, 320 bytes cmem[0]
ptxas info : Compiling entry function 'Z23gpu_calc_initpop_kernelPfS' for 'sm_60'
ptxas info : Function properties for Z23gpu_calc_initpop_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3076 bytes smem, 336 bytes cmem[0], 36 bytes cmem[2]
ptxas info : 0 bytes gmem, 264 bytes cmem[3]
ptxas info : Compiling entry function 'Z27gpu_gradient_minAdam_kernelPfS' for 'sm_61'
ptxas info : Function properties for Z27gpu_gradient_minAdam_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 63 registers, 7416 bytes smem, 336 bytes cmem[0], 112 bytes cmem[2]
ptxas info : Compiling entry function 'Z25gpu_gradient_minAD_kernelPfS' for 'sm_61'
ptxas info : Function properties for Z25gpu_gradient_minAD_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 63 registers, 7428 bytes smem, 336 bytes cmem[0], 120 bytes cmem[2]
ptxas info : Compiling entry function 'Z31gpu_gen_and_eval_newpops_kernelPfS_S_S' for 'sm_61'
ptxas info : Function properties for Z31gpu_gen_and_eval_newpops_kernelPfS_S_S
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3672 bytes smem, 352 bytes cmem[0], 44 bytes cmem[2]
ptxas info : Compiling entry function 'Z21gpu_perform_LS_kernelPfS' for 'sm_61'
ptxas info : Function properties for Z21gpu_perform_LS_kernelPfS
16 bytes stack frame, 16 bytes spill stores, 24 bytes spill loads
ptxas info : Used 40 registers, 4112 bytes smem, 336 bytes cmem[0], 44 bytes cmem[2]
ptxas info : Compiling entry function '_Z20gpu_sum_evals_kernelv' for 'sm_61'
ptxas info : Function properties for _Z20gpu_sum_evals_kernelv
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 13 registers, 4 bytes smem, 320 bytes cmem[0]
ptxas info : Compiling entry function 'Z23gpu_calc_initpop_kernelPfS' for 'sm_61'
ptxas info : Function properties for Z23gpu_calc_initpop_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3076 bytes smem, 336 bytes cmem[0], 36 bytes cmem[2]
ptxas info : 0 bytes gmem, 264 bytes cmem[3]
ptxas info : Compiling entry function 'Z27gpu_gradient_minAdam_kernelPfS' for 'sm_62'
ptxas info : Function properties for Z27gpu_gradient_minAdam_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 63 registers, 7416 bytes smem, 336 bytes cmem[0], 112 bytes cmem[2]
ptxas info : Compiling entry function 'Z25gpu_gradient_minAD_kernelPfS' for 'sm_62'
ptxas info : Function properties for Z25gpu_gradient_minAD_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 63 registers, 7428 bytes smem, 336 bytes cmem[0], 120 bytes cmem[2]
ptxas info : Compiling entry function 'Z31gpu_gen_and_eval_newpops_kernelPfS_S_S' for 'sm_62'
ptxas info : Function properties for Z31gpu_gen_and_eval_newpops_kernelPfS_S_S
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3672 bytes smem, 352 bytes cmem[0], 44 bytes cmem[2]
ptxas info : Compiling entry function 'Z21gpu_perform_LS_kernelPfS' for 'sm_62'
ptxas info : Function properties for Z21gpu_perform_LS_kernelPfS
16 bytes stack frame, 16 bytes spill stores, 24 bytes spill loads
ptxas info : Used 40 registers, 4112 bytes smem, 336 bytes cmem[0], 44 bytes cmem[2]
ptxas info : Compiling entry function '_Z20gpu_sum_evals_kernelv' for 'sm_62'
ptxas info : Function properties for _Z20gpu_sum_evals_kernelv
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 13 registers, 4 bytes smem, 320 bytes cmem[0]
ptxas info : Compiling entry function 'Z23gpu_calc_initpop_kernelPfS' for 'sm_62'
ptxas info : Function properties for Z23gpu_calc_initpop_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3076 bytes smem, 336 bytes cmem[0], 36 bytes cmem[2]
ptxas info : 0 bytes gmem, 264 bytes cmem[3]
ptxas info : Compiling entry function 'Z27gpu_gradient_minAdam_kernelPfS' for 'sm_70'
ptxas info : Function properties for Z27gpu_gradient_minAdam_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 63 registers, 7416 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function 'Z25gpu_gradient_minAD_kernelPfS' for 'sm_70'
ptxas info : Function properties for Z25gpu_gradient_minAD_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 63 registers, 7428 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function 'Z31gpu_gen_and_eval_newpops_kernelPfS_S_S' for 'sm_70'
ptxas info : Function properties for Z31gpu_gen_and_eval_newpops_kernelPfS_S_S
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3672 bytes smem, 384 bytes cmem[0]
ptxas info : Compiling entry function 'Z21gpu_perform_LS_kernelPfS' for 'sm_70'
ptxas info : Function properties for Z21gpu_perform_LS_kernelPfS
16 bytes stack frame, 20 bytes spill stores, 40 bytes spill loads
ptxas info : Used 40 registers, 4112 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function '_Z20gpu_sum_evals_kernelv' for 'sm_70'
ptxas info : Function properties for _Z20gpu_sum_evals_kernelv
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 15 registers, 4 bytes smem, 352 bytes cmem[0]
ptxas info : Compiling entry function 'Z23gpu_calc_initpop_kernelPfS' for 'sm_70'
ptxas info : Function properties for Z23gpu_calc_initpop_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3076 bytes smem, 368 bytes cmem[0]
ptxas info : 0 bytes gmem, 264 bytes cmem[3]
ptxas info : Compiling entry function 'Z27gpu_gradient_minAdam_kernelPfS' for 'sm_72'
ptxas info : Function properties for Z27gpu_gradient_minAdam_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 63 registers, 7416 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function 'Z25gpu_gradient_minAD_kernelPfS' for 'sm_72'
ptxas info : Function properties for Z25gpu_gradient_minAD_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 63 registers, 7428 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function 'Z31gpu_gen_and_eval_newpops_kernelPfS_S_S' for 'sm_72'
ptxas info : Function properties for Z31gpu_gen_and_eval_newpops_kernelPfS_S_S
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3672 bytes smem, 384 bytes cmem[0]
ptxas info : Compiling entry function 'Z21gpu_perform_LS_kernelPfS' for 'sm_72'
ptxas info : Function properties for Z21gpu_perform_LS_kernelPfS
16 bytes stack frame, 20 bytes spill stores, 40 bytes spill loads
ptxas info : Used 40 registers, 4112 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function '_Z20gpu_sum_evals_kernelv' for 'sm_72'
ptxas info : Function properties for _Z20gpu_sum_evals_kernelv
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 15 registers, 4 bytes smem, 352 bytes cmem[0]
ptxas info : Compiling entry function 'Z23gpu_calc_initpop_kernelPfS' for 'sm_72'
ptxas info : Function properties for Z23gpu_calc_initpop_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3076 bytes smem, 368 bytes cmem[0]
ptxas info : 0 bytes gmem, 264 bytes cmem[3]
ptxas info : Compiling entry function 'Z27gpu_gradient_minAdam_kernelPfS' for 'sm_75'
ptxas info : Function properties for Z27gpu_gradient_minAdam_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7416 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function 'Z25gpu_gradient_minAD_kernelPfS' for 'sm_75'
ptxas info : Function properties for Z25gpu_gradient_minAD_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7428 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function 'Z31gpu_gen_and_eval_newpops_kernelPfS_S_S' for 'sm_75'
ptxas info : Function properties for Z31gpu_gen_and_eval_newpops_kernelPfS_S_S
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 52 registers, 3672 bytes smem, 384 bytes cmem[0]
ptxas info : Compiling entry function 'Z21gpu_perform_LS_kernelPfS' for 'sm_75'
ptxas info : Function properties for Z21gpu_perform_LS_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 4112 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function '_Z20gpu_sum_evals_kernelv' for 'sm_75'
ptxas info : Function properties for _Z20gpu_sum_evals_kernelv
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 16 registers, 4 bytes smem, 352 bytes cmem[0]
ptxas info : Compiling entry function 'Z23gpu_calc_initpop_kernelPfS' for 'sm_75'
ptxas info : Function properties for Z23gpu_calc_initpop_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 50 registers, 3076 bytes smem, 368 bytes cmem[0]
ptxas info : 0 bytes gmem, 264 bytes cmem[3]
ptxas info : Compiling entry function 'Z27gpu_gradient_minAdam_kernelPfS' for 'sm_80'
ptxas info : Function properties for Z27gpu_gradient_minAdam_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7416 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function 'Z25gpu_gradient_minAD_kernelPfS' for 'sm_80'
ptxas info : Function properties for Z25gpu_gradient_minAD_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7428 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function 'Z31gpu_gen_and_eval_newpops_kernelPfS_S_S' for 'sm_80'
ptxas info : Function properties for Z31gpu_gen_and_eval_newpops_kernelPfS_S_S
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3672 bytes smem, 384 bytes cmem[0]
ptxas info : Compiling entry function 'Z21gpu_perform_LS_kernelPfS' for 'sm_80'
ptxas info : Function properties for Z21gpu_perform_LS_kernelPfS
32 bytes stack frame, 32 bytes spill stores, 52 bytes spill loads
ptxas info : Used 40 registers, 4112 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function '_Z20gpu_sum_evals_kernelv' for 'sm_80'
ptxas info : Function properties for _Z20gpu_sum_evals_kernelv
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 15 registers, 4 bytes smem, 352 bytes cmem[0]
ptxas info : Compiling entry function 'Z23gpu_calc_initpop_kernelPfS' for 'sm_80'
ptxas info : Function properties for Z23gpu_calc_initpop_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3076 bytes smem, 368 bytes cmem[0]
ptxas info : 0 bytes gmem, 264 bytes cmem[3]
ptxas info : Compiling entry function 'Z27gpu_gradient_minAdam_kernelPfS' for 'sm_86'
ptxas info : Function properties for Z27gpu_gradient_minAdam_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7416 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function 'Z25gpu_gradient_minAD_kernelPfS' for 'sm_86'
ptxas info : Function properties for Z25gpu_gradient_minAD_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7428 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function 'Z31gpu_gen_and_eval_newpops_kernelPfS_S_S' for 'sm_86'
ptxas info : Function properties for Z31gpu_gen_and_eval_newpops_kernelPfS_S_S
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3672 bytes smem, 384 bytes cmem[0]
ptxas info : Compiling entry function 'Z21gpu_perform_LS_kernelPfS' for 'sm_86'
ptxas info : Function properties for Z21gpu_perform_LS_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 40 registers, 4112 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function '_Z20gpu_sum_evals_kernelv' for 'sm_86'
ptxas info : Function properties for _Z20gpu_sum_evals_kernelv
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 14 registers, 4 bytes smem, 352 bytes cmem[0]
ptxas info : Compiling entry function 'Z23gpu_calc_initpop_kernelPfS' for 'sm_86'
ptxas info : Function properties for Z23gpu_calc_initpop_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3076 bytes smem, 368 bytes cmem[0]
ptxas info : 0 bytes gmem, 264 bytes cmem[3]
ptxas info : Compiling entry function 'Z27gpu_gradient_minAdam_kernelPfS' for 'sm_87'
ptxas info : Function properties for Z27gpu_gradient_minAdam_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7416 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function 'Z25gpu_gradient_minAD_kernelPfS' for 'sm_87'
ptxas info : Function properties for Z25gpu_gradient_minAD_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7428 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function 'Z31gpu_gen_and_eval_newpops_kernelPfS_S_S' for 'sm_87'
ptxas info : Function properties for Z31gpu_gen_and_eval_newpops_kernelPfS_S_S
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3672 bytes smem, 384 bytes cmem[0]
ptxas info : Compiling entry function 'Z21gpu_perform_LS_kernelPfS' for 'sm_87'
ptxas info : Function properties for Z21gpu_perform_LS_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 40 registers, 4112 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function '_Z20gpu_sum_evals_kernelv' for 'sm_87'
ptxas info : Function properties for _Z20gpu_sum_evals_kernelv
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 14 registers, 4 bytes smem, 352 bytes cmem[0]
ptxas info : Compiling entry function 'Z23gpu_calc_initpop_kernelPfS' for 'sm_87'
ptxas info : Function properties for Z23gpu_calc_initpop_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3076 bytes smem, 368 bytes cmem[0]
ptxas info : 0 bytes gmem, 264 bytes cmem[3]
ptxas info : Compiling entry function 'Z27gpu_gradient_minAdam_kernelPfS' for 'sm_89'
ptxas info : Function properties for Z27gpu_gradient_minAdam_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7416 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function 'Z25gpu_gradient_minAD_kernelPfS' for 'sm_89'
ptxas info : Function properties for Z25gpu_gradient_minAD_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7428 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function 'Z31gpu_gen_and_eval_newpops_kernelPfS_S_S' for 'sm_89'
ptxas info : Function properties for Z31gpu_gen_and_eval_newpops_kernelPfS_S_S
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3672 bytes smem, 384 bytes cmem[0]
ptxas info : Compiling entry function 'Z21gpu_perform_LS_kernelPfS' for 'sm_89'
ptxas info : Function properties for Z21gpu_perform_LS_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 40 registers, 4112 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function '_Z20gpu_sum_evals_kernelv' for 'sm_89'
ptxas info : Function properties for _Z20gpu_sum_evals_kernelv
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 14 registers, 4 bytes smem, 352 bytes cmem[0]
ptxas info : Compiling entry function 'Z23gpu_calc_initpop_kernelPfS' for 'sm_89'
ptxas info : Function properties for Z23gpu_calc_initpop_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3076 bytes smem, 368 bytes cmem[0]
ptxas info : 0 bytes gmem
ptxas info : Compiling entry function 'Z27gpu_gradient_minAdam_kernelPfS' for 'sm_90'
ptxas info : Function properties for Z27gpu_gradient_minAdam_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7416 bytes smem
ptxas info : Compiling entry function 'Z25gpu_gradient_minAD_kernelPfS' for 'sm_90'
ptxas info : Function properties for Z25gpu_gradient_minAD_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 64 registers, 7428 bytes smem
ptxas info : Compiling entry function 'Z31gpu_gen_and_eval_newpops_kernelPfS_S_S' for 'sm_90'
ptxas info : Function properties for Z31gpu_gen_and_eval_newpops_kernelPfS_S_S
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 53 registers, 3672 bytes smem
ptxas info : Compiling entry function 'Z21gpu_perform_LS_kernelPfS' for 'sm_90'
ptxas info : Function properties for Z21gpu_perform_LS_kernelPfS
16 bytes stack frame, 20 bytes spill stores, 40 bytes spill loads
ptxas info : Used 40 registers, 4112 bytes smem
ptxas info : Compiling entry function '_Z20gpu_sum_evals_kernelv' for 'sm_90'
ptxas info : Function properties for _Z20gpu_sum_evals_kernelv
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 15 registers, 4 bytes smem
ptxas info : Compiling entry function 'Z23gpu_calc_initpop_kernelPfS' for 'sm_90'
ptxas info : Function properties for Z23gpu_calc_initpop_kernelPfS
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3076 bytes smem
Building autodock_gpu_128wi ...
g++
./host/src/calcenergy.cpp ./host/src/getparameters.cpp ./host/src/main.cpp ./host/src/miscellaneous.cpp ./host/src/performdocking.cpp ./host/src/processgrid.cpp ./host/src/processligand.cpp ./host/src/processresult.cpp ./host/src/setup.cpp
-std=c++17 -I./common -I./host/inc -I -I./cuda -L -Wl,-rpath=: -DVERSION="v1.6-release"
kernels.o -lcurand -lcudart -DUSE_CUDA
-o./bin/autodock_gpu_128wi
-DGPU_DEVICE -DN128WI -DUSE_PIPELINE -fopenmp -O3
In file included from ./host/src/main.cpp:40:
./host/inc/performdocking.h:34:10: fatal error: cuda.h: No such file or directory
34 | #include <cuda.h>
| ^~~~~~~~
compilation terminated.
In file included from ./host/src/performdocking.cpp:98:
./host/inc/performdocking.h:34:10: fatal error: cuda.h: No such file or directory
34 | #include <cuda.h>
| ^~~~~~~~
compilation terminated.
make: *** [Makefile.Cuda:201: odock] Error 1
@rwxayheee
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Hi @dschemlab2025
If you do have CUDA, then this could be because you didn't specify the flags for include path. See my example to compile it on a Google backend (Ubuntu):

https://colab.research.google.com/drive/1LThHUu_UadQqzfYKTgZx4W0Q8a4h22f_?usp=sharing#scrollTo=b7uDN8Iiaxeu

!export CUDAROOT=/usr/local/cuda-12.2;
!cd AutoDock-GPU; make DEVICE=CUDA NUMWI=128\
GPU_INCLUDE_PATH=/usr/local/cuda-12.2/include/ GPU_LIBRARY_PATH=/usr/local/cuda-12.2/lib64/

To look for cuda.h on your device, you could do:

locate cuda.h

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@rwxayheee @dschemlab2025