Thank you so much, the installation on CUDA and the prog work fine now !
Best
Adel
-----Original Message-----
From: David A Case <david.case.rutgers.edu>
Sent: Wednesday, August 24, 2022 8:35 PM
To: Hamza, Adel <adel.hamza.corteva.com>; AMBER Mailing List <amber.ambermd.org>
Subject: [EXTERNAL] Re: [AMBER] AMBER22 failed during installation on CUDA and centos 7.9
On Wed, Aug 24, 2022, Hamza, Adel via AMBER wrote:
>I need help please, I was unable to compile and install amber22 on
>cuda. The MPI version on cpu was installed fine.
>
>CentOS 7.9
>gcc 7.2
>cmake 3.17
>
>CUDA - I've tried both 10.1.168 and 11.2 The GPU Card is : P100
>
>---------------------------------------
>[ 89%] Building NVCC (Device) object
>src/pmemd/src/xray/cuda/CMakeFiles/pmemd_xray_cuda.dir/src/xray/pmemd_x
>ray_cuda_generated_BulkMaskGPU.cu.o
>/share/apps/cuda/11.2.0/include/thrust/detail/allocator/allocator_traits.h(245): error: class "thrust::detail::device_delete_allocator" has no member "value_type"
We see this with RHEL/CentOS with some combinations, but not all, of gcc and
nvcc. We have a workaround, but don't understand what the underlying
problem really is.
Try this:
cd amber22_src/src/pmemd/src
mv CMakeLists.txt CMakeLists.txt.original cp CMakeLists.txt.noxray CMakeLists.txt # rebuild cd amber22_src/build ./clean_build ./run_cmake make
This problem was detected during beta testing on various platforms:
RHELS 7.9 with GNU 9.1.0 and nvcc's 11.2.152, 11.1.105, 11.0.221; CentOS 7.9 with GNU 10.2.0 and nvcc 11.1.74.
And was reported by user Felix Bangerter on CentOS 7.8 with GNU 7.1.0 and CUDA 10.2.89.
For him the same problems did not occur when using CUDA 11.4.1.
(Above is from here: https://urldefense.com/v3/__http://archive.ambermd.org/202206/0040.html__;!!Eq8rgdkfa9r_yJvCTg!xaKa2B5JonTmlgfVBKAvF9V3nbiSIEecyEDVIkRTTsN_9kyacbiV4SUWCeo-P91Dd8bQ45t2bvABKqKn84gFSOBwvQ$ )
...good luck....dac
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Received on Fri Aug 26 2022 - 07:00:19 PDT
