Re: [AMBER] [EXTERNAL] amber24 compilation - how to Define THRUST_IGNORE_CUB_VERSION_CHECK from Masoud Keramati via AMBER on 2024-07-18 (Amber Archive Jul 2024)

From: Masoud Keramati via AMBER <amber.ambermd.org>
Date: Fri, 19 Jul 2024 02:08:52 +0000

Hi Michael,

As
Add the below line to CMakeLists.txt in amber24_src after "set(INSIDE_AMBER TRUE)" line
add_compile_definitions(THRUST_IGNORE_CUB_VERSION_CHECK)

Best,

Masoud

________________________________
From: Chakrabarti, Mayukh (NIH/NCI) [C] via AMBER <amber.ambermd.org>
Sent: Thursday, July 18, 2024 12:51
To: Michael Brunsteiner <mbx0009.yahoo.com>; AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] [EXTERNAL] amber24 compilation - how to Define THRUST_IGNORE_CUB_VERSION_CHECK

Hi Michael,

The file CMakeLists.txt should be inside your amber24_src folder (one directory up from your build directory). By any chance, do you have CUDA 12 available? I was able to compile Amber 24 with Torch and CUDA 12, and I do not recall encountering this issue during the compilation process.

Best,

Mayukh Chakrabarti (he/him)
COMPUTATIONAL SCIENTIST

From: Michael Brunsteiner via AMBER <amber.ambermd.org>
Date: Thursday, July 18, 2024 at 12:04 PM
To: amber.ambermd.org <amber.ambermd.org>
Subject: [EXTERNAL] [AMBER] amber24 compilation - how to Define THRUST_IGNORE_CUB_VERSION_CHECK

Hi,
I just tried to compile amber24 on Debian, and with CUDA, using:
prompt> cmake $AMBER_PREFIX/amber24_src \-DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber24 -DCOMPILER=GNU \-DMPI=FALSE -DCUDA=TRUE -DINSTALL_TESTS=TRUE \-DDOWNLOAD_MINICONDA=TRUE
prompt> make install

what I get is:/usr/include/thrust/system/cuda/config.h:79:2: error: #error The version of CUB in your include path is not compatible with this release of Thrust. CUB is now included in the CUDA Toolkit, so you no longer need to use your own checkout of CUB. Define THRUST_IGNORE_CUB_VERSION_CHECK to ignore this.

Does anybody know how to do this (Define THRUST_IGNORE_CUB_VERSION_CHECK) ?

This error has been seen before
https://nam12.safelinks.protection.outlook.com/?url=http%3A%2F%2Farchive.ambermd.org%2F202209%2F0109.htmlmy&data=05%7C02%7Ckeramati.m%40northeastern.edu%7C0772b97460944745869308dca749f56e%7Ca8eec281aaa34daeac9b9a398b9215e7%7C0%7C0%7C638569183310828600%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C0%7C%7C%7C&sdata=ETEPvES9kXz7RxCt05t65L2c2zHZH5kObYGPvSEOe4U%3D&reserved=0<https://nam12.safelinks.protection.outlook.com/?url=http%3A%2F%2Farchive.ambermd.org%2F202209%2F0109.htmlmy&data=05%7C02%7Ckeramati.m%40northeastern.edu%7C0772b97460944745869308dca749f56e%7Ca8eec281aaa34daeac9b9a398b9215e7%7C0%7C0%7C638569183310836529%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C0%7C%7C%7C&sdata=kIiERylrZ4sz%2Bl9S9smoQAwXRkJDKpffOoslAPdb5pk%3D&reserved=0><http://archive.ambermd.org/202209/0109.htmlmy> CUDA_HOME is set correctly
and herehttps://nam12.safelinks.protection.outlook.com/?url=http%3A%2F%2Farchive.ambermd.org%2F202302%2F0120.html&data=05%7C02%7Ckeramati.m%40northeastern.edu%7C0772b97460944745869308dca749f56e%7Ca8eec281aaa34daeac9b9a398b9215e7%7C0%7C0%7C638569183310839770%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C0%7C%7C%7C&sdata=nPj3U8z7DGphJK%2FkogZD5s2bRlKZvH%2FKRxe%2FofUYfNE%3D&reserved=0 a solution is suggested, which does not work for mesince there is no CMakelists anywhere in my AMBER_PREFIX

my specs:Debian 12
gcc (Debian 11.3.0-12) 11.3.0nvcc --version
Cuda compilation tools, release 11.8, V11.8.89
Build cuda_11.8.r11.8/compiler.31833905_0

Thank you!

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Received on Thu Jul 18 2024 - 19:30:02 PDT