DeltaGroupNJUPT / Vina-GPU-2.0

Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.
Apache License 2.0
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Errors when compiling from the sources #10

Open xavgit opened 1 year ago

xavgit commented 1 year ago

Hi, I receive two errors when I try to compile from the sources:

$ make clean rm Vina-GPU rm: cannot remove 'Vina-GPU': No such file or directory make: [Makefile:25: clean] Error 1 $ make source gcc -o Vina-GPU -I/usr/lib/x86_64-linux-gnu -I/usr/lib/x86_64-linux-gnu/boost -I./lib -I./OpenCL/inc -I/usr/local/cuda/include ./main/main.cpp -O3 ./lib/.cpp ./OpenCL/src/wrapcl.cpp /usr/lib/x86_64-linux-gnu/libs/thread/src/pthread/thread.cpp /usr/lib/x86_64-linux-gnu/libs/thread/src/pthread/once.cpp -lboost_program_options -lboost_system -lboost_filesystem -lOpenCL -lstdc++ -lstdc++fs -lm -lpthread -L/usr/lib/x86_64-linux-gnu/stage/lib -L/usr/local/cuda/lib64 -DOPENCL_3_0 -DNVIDIA_PLATFORM -DBUILD_KERNEL_FROM_SOURCE In file included from /usr/include/boost/math/tools/cxx03_warn.hpp:9, from /usr/include/boost/math/quaternion.hpp:28, from ./lib/quaternion.h:26, from ./lib/conf.h:28, from ./lib/tree.h:26, from ./lib/model.h:29, from ./lib/cache.h:29, from ./lib/main_procedure_cl.cpp:1: /usr/include/boost/progress.hpp:23:1: note: ‘#pragma message: This header is deprecated. Use the facilities in <boost/timer/timer.hpp> or <boost/timer/progress_display.hpp> instead.’ 23 | BOOST_HEADER_DEPRECATED( "the facilities in <boost/timer/timer.hpp> or <boost/timer/progress_display.hpp>" ) | ^~~~~~~ /usr/include/boost/timer.hpp:21:1: note: ‘#pragma message: This header is deprecated. Use the facilities in <boost/timer/timer.hpp> instead.’ 21 | BOOST_HEADER_DEPRECATED( "the facilities in <boost/timer/timer.hpp>" ) | ^~~~~~~ In file included from /usr/include/boost/smart_ptr/detail/sp_thread_sleep.hpp:22, from /usr/include/boost/smart_ptr/detail/yield_k.hpp:23, from /usr/include/boost/smart_ptr/detail/spinlock_gcc_atomic.hpp:14, from /usr/include/boost/smart_ptr/detail/spinlock.hpp:42, from /usr/include/boost/smart_ptr/detail/spinlock_pool.hpp:25, from /usr/include/boost/smart_ptr/shared_ptr.hpp:29, from /usr/include/boost/shared_ptr.hpp:17, from /usr/include/boost/date_time/time_clock.hpp:17, from /usr/include/boost/thread/thread_time.hpp:9, from /usr/include/boost/thread/lock_types.hpp:18, from /usr/include/boost/thread/pthread/thread_data.hpp:12, from /usr/include/boost/thread/thread_only.hpp:17, from /usr/include/boost/thread/thread.hpp:12, from ./lib/parallel.h:31, from ./lib/parallel_mc.cpp:23: /usr/include/boost/progress.hpp:23:1: note: ‘#pragma message: This header is deprecated. Use the facilities in <boost/timer/timer.hpp> or <boost/timer/progress_display.hpp> instead.’ 23 | BOOST_HEADER_DEPRECATED( "the facilities in <boost/timer/timer.hpp> or <boost/timer/progress_display.hpp>" ) | ^~~~~~~ /usr/include/boost/timer.hpp:21:1: note: ‘#pragma message: This header is deprecated. Use the facilities in <boost/timer/timer.hpp> instead.’ 21 | BOOST_HEADER_DEPRECATED( "the facilities in <boost/timer/timer.hpp>" ) | ^~~~~~~ In file included from /usr/include/boost/config/header_deprecated.hpp:18, from /usr/include/boost/progress.hpp:22, from ./lib/parallel_progress.h:26, from ./lib/parallel_progress.cpp:25: /usr/include/boost/progress.hpp:23:1: note: ‘#pragma message: This header is deprecated. Use the facilities in <boost/timer/timer.hpp> or <boost/timer/progress_display.hpp> instead.’ 23 | BOOST_HEADER_DEPRECATED( "the facilities in <boost/timer/timer.hpp> or <boost/timer/progress_display.hpp>" ) | ^~~~~~~ /usr/include/boost/timer.hpp:21:1: note: ‘#pragma message: This header is deprecated. Use the facilities in <boost/timer/timer.hpp> instead.’ 21 | BOOST_HEADER_DEPRECATED( "the facilities in <boost/timer/timer.hpp>" ) | ^~~~~~~ ./OpenCL/src/wrapcl.cpp: In function ‘_cl_program* SetupBuildProgramWithBinary(cl_context, _cl_device_id*, const char)’: ./OpenCL/src/wrapcl.cpp:422:10: warning: ignoring return value of ‘size_t fread(void, size_t, size_t, FILE)’ declared with attribute ‘warn_unused_result’ [-Wunused-result] 422 | fread(binary_buffer, sizeof(char), program_size, program_handle); | ~^~~~~~~~~~~~~~~ cc1plus: fatal error: /usr/lib/x86_64-linux-gnu/libs/thread/src/pthread/thread.cpp: No such file or directory compilation terminated. cc1plus: fatal error: /usr/lib/x86_64-linux-gnu/libs/thread/src/pthread/once.cpp: No such file or directory compilation terminated.**

Makefile content:

# Need to be modified according to different users BOOST_LIB_PATH=/usr/lib/x86_64-linux-gnu OPENCL_LIB_PATH=/usr/local/cuda OPENCL_VERSION=-DOPENCL_3_0 GPU_PLATFORM=-DNVIDIA_PLATFORM

# Should not be modified BOOST_INC_PATH=-I$(BOOST_LIB_PATH) -I$(BOOST_LIB_PATH)/boost VINA_GPU_INC_PATH=-I./lib -I./OpenCL/inc OPENCL_INC_PATH=-I$(OPENCL_LIB_PATH)/include LIB1=-lboost_program_options -lboost_system -lboost_filesystem -lOpenCL LIB2=-lstdc++ -lstdc++fs LIB3=-lm -lpthread LIB_PATH=-L$(BOOST_LIB_PATH)/stage/lib -L$(OPENCL_LIB_PATH)/lib64 SRC=./lib/*.cpp ./OpenCL/src/wrapcl.cpp $(BOOST_LIB_PATH)/libs/thread/src/pthread/thread.cpp $(BOOST_LIB_PATH)/libs/thread/src/pthread/once.cpp #../boost_1_77_0/boost/filesystem/path.hpMACRO=-DAMD_PLATFORM -DDISPLAY_SUCCESS -DDISPLAY_ADDITION_INFO MACRO=$(OPENCL_VERSION) $(GPU_PLATFORM) #-DDISPLAY_SUCCESS -DDISPLAY_ADDITION_INFO all:out out:./main/main.cpp gcc -o Vina-GPU $(BOOST_INC_PATH) $(VINA_GPU_INC_PATH) $(OPENCL_INC_PATH) ./main/main.cpp -O3 $(SRC) $(LIB1) $(LIB2) $(LIB3) $(LIB_PATH) $(MACRO) $(OPTION) source:./main/main.cpp gcc -o Vina-GPU $(BOOST_INC_PATH) $(VINA_GPU_INC_PATH) $(OPENCL_INC_PATH) ./main/main.cpp -O3 $(SRC) $(LIB1) $(LIB2) $(LIB3) $(LIB_PATH) $(MACRO) $(OPTION) -DBUILD_KERNEL_FROM_SOURCE debug:./main/main.cpp gcc -o Vina-GPU $(BOOST_INC_PATH) $(VINA_GPU_INC_PATH) $(OPENCL_INC_PATH) ./main/main.cpp -g $(SRC) $(LIB1) $(LIB2) $(LIB3) $(LIB_PATH) $(MACRO) $(OPTION) -DBUILD_KERNEL_FROM_SOURCE clean: rm Vina-GPU

Some information about my pc:

$ nvidia-smi Fri Mar 10 09:43:12 2023
+-----------------------------------------------------------------------------+ | NVIDIA-SMI 520.61.05 Driver Version: 520.61.05 CUDA Version: 11.8 | |-------------------------------+----------------------+----------------------+ | GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. ECC | | Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. | | | | MIG M. | |===============================+======================+======================| | 0 NVIDIA GeForce ... On | 00000000:42:00.0 On | N/A | | 27% 25C P8 24W / 250W | 426MiB / 11264MiB | 3% Default | | | | N/A | +-------------------------------+----------------------+----------------------+

+-----------------------------------------------------------------------------+ | Processes: | | GPU GI CI PID Type Process name GPU Memory | | ID ID Usage | |=============================================================================| | 0 N/A N/A 2070 G /usr/lib/xorg/Xorg 255MiB | | 0 N/A N/A 2399 G cinnamon 61MiB | | 0 N/A N/A 2963 G ...108115523907103219,131072 106MiB | +-----------------------------------------------------------------------------+

$ dpkg --get-selections | grep boost libboost-all-dev install libboost-atomic-dev:amd64 install libboost-atomic1.74-dev:amd64 install libboost-atomic1.74.0:amd64 install libboost-chrono-dev:amd64 install libboost-chrono1.74-dev:amd64 install libboost-chrono1.74.0:amd64 install libboost-container-dev:amd64 install libboost-container1.74-dev:amd64 install libboost-container1.74.0:amd64 install libboost-context-dev:amd64 install libboost-context1.74-dev:amd64 install libboost-context1.74.0:amd64 install libboost-coroutine-dev:amd64 install libboost-coroutine1.74-dev:amd64 install libboost-coroutine1.74.0:amd64 install libboost-date-time-dev:amd64 install libboost-date-time1.74-dev:amd64 install libboost-date-time1.74.0:amd64 install libboost-dev:amd64 install libboost-exception-dev:amd64 install libboost-exception1.74-dev:amd64 install libboost-fiber-dev:amd64 install libboost-fiber1.74-dev:amd64 install libboost-fiber1.74.0:amd64 install libboost-filesystem-dev:amd64 install libboost-filesystem1.74-dev:amd64 install libboost-filesystem1.74.0:amd64 install libboost-graph-dev:amd64 install libboost-graph-parallel-dev install libboost-graph-parallel1.74-dev install libboost-graph-parallel1.74.0 install libboost-graph1.74-dev:amd64 install libboost-graph1.74.0:amd64 install libboost-iostreams-dev:amd64 install libboost-iostreams1.74-dev:amd64 install libboost-iostreams1.74.0:amd64 install libboost-locale-dev:amd64 install libboost-locale1.74-dev:amd64 install libboost-locale1.74.0:amd64 install libboost-log-dev install libboost-log1.74-dev install libboost-log1.74.0 install libboost-math-dev:amd64 install libboost-math1.74-dev:amd64 install libboost-math1.74.0:amd64 install libboost-mpi-dev install libboost-mpi-python-dev install libboost-mpi-python1.74-dev install libboost-mpi-python1.74.0 install libboost-mpi1.74-dev install libboost-mpi1.74.0 install libboost-nowide-dev install libboost-nowide1.74-dev install libboost-nowide1.74.0 install libboost-numpy-dev install libboost-numpy1.74-dev install libboost-numpy1.74.0 install libboost-program-options-dev:amd64 install libboost-program-options1.74-dev:amd64 install libboost-program-options1.74.0:amd64 install libboost-python-dev install libboost-python1.74-dev install libboost-python1.74.0 install libboost-random-dev:amd64 install libboost-random1.74-dev:amd64 install libboost-random1.74.0:amd64 install libboost-regex-dev:amd64 install libboost-regex1.74-dev:amd64 install libboost-regex1.74.0:amd64 install libboost-serialization-dev:amd64 install libboost-serialization1.74-dev:amd64 install libboost-serialization1.74.0:amd64 install libboost-stacktrace-dev:amd64 install libboost-stacktrace1.74-dev:amd64 install libboost-stacktrace1.74.0:amd64 install libboost-system-dev:amd64 install libboost-system1.74-dev:amd64 install libboost-system1.74.0:amd64 install libboost-test-dev:amd64 install libboost-test1.74-dev:amd64 install libboost-test1.74.0:amd64 install libboost-thread-dev:amd64 install libboost-thread1.74-dev:amd64 install libboost-thread1.74.0:amd64 install libboost-timer-dev:amd64 install libboost-timer1.74-dev:amd64 install libboost-timer1.74.0:amd64 install libboost-tools-dev install libboost-type-erasure-dev:amd64 install libboost-type-erasure1.74-dev:amd64 install libboost-type-erasure1.74.0:amd64 install libboost-wave-dev:amd64 install libboost-wave1.74-dev:amd64 install libboost-wave1.74.0:amd64 install libboost1.74-all-dev install libboost1.74-dev:amd64 install libboost1.74-tools-dev install

$ uname -a && cat /etc/*release Linux X399-DESIGNARE-EX 5.19.0-35-generic #36~22.04.1-Ubuntu SMP PREEMPT_DYNAMIC Fri Feb 17 15:17:25 UTC 2 x86_64 x86_64 x86_64 GNU/Linux DISTRIB_ID=Ubuntu DISTRIB_RELEASE=22.04 DISTRIB_CODENAME=jammy DISTRIB_DESCRIPTION="Ubuntu 22.04.2 LTS" PRETTY_NAME="Ubuntu 22.04.2 LTS" NAME="Ubuntu" VERSION_ID="22.04" VERSION="22.04.2 LTS (Jammy Jellyfish)" VERSION_CODENAME=jammy ID=ubuntu ID_LIKE=debian HOME_URL="https://www.ubuntu.com/" SUPPORT_URL="https://help.ubuntu.com/" BUG_REPORT_URL="https://bugs.launchpad.net/ubuntu/" PRIVACY_POLICY_URL="https://www.ubuntu.com/legal/terms-and-policies/privacy-policy" UBUNTU_CODENAME=jammy

Can you suggest me how to solve the problem? Thanks. Saverio

xavgit commented 1 year ago

Hi, problem solved.

Saverio