Dear QE users, I am using a HPC resource for more than a year with QE(6.7Max GPU) without any issue. My present research problem focuses on studying methane and carbon dioxide adsorption on spinel surfaces. The system is large with more than 380 atoms and ~3500 electrons. Normally, 2-3 ionic cycles (with 60-70 iterations) gets complete within a day. However, recently there has been some software upgradation in the computing system after which I have observed a huge time lag in my calculations. Currently, only few iterations are performed in 24 hours.
Please find below two tables listing the details of hardware specifications and upgradation information of software in the computing system. Component Specification CPU AMD EPYC 7742 64C 2.25GHz CPU core 128 cores (Dual socket each with 64 cores); 256 cores with hyper-threading L3 cache 256 Mb RAM 1 TB GPU NVIDIA A100-SXM4 GPU Memory 40 Gb Total no. of GPU per node 8 Storage 10.5 PiB PFS based storage Networking Mellonex ConnectX-6 VPI (infiniband HDR) Software Specification of upgradation OS from Ubuntu 20.04.02 (DGX OS 5.0.5) to Ubuntu 22.04.04 (DGX OS 6.3.0) Kernel from 5.4.0-80-generic to 5.15.0-1062-nvidia CUDA 10.1 to 12.4 (below versions are also available) NVIDIA Driver version 450.142.00 to 550.90.07 Post software upgradation, QE-7.3 was installed in the following manner: Step 1 : Source up the HPC-SDK environment: source /opt/hpc-sdk-23.9/env.sh Step 2. Set up the environment: ./configure --prefix=installation-location --with-cuda=$CUDA_ROOT --with-cuda-runtime=12.2 --with-cuda-cc=80 --enable-openmp --with-scalapack=no --with-cuda-mpi=yes Step 3. Compile the source code: make all -j8 Step 4 . Install the compiled binaries: make instal l Kindly, suggest some solution to this problem. Any advice/suggestion at this point would really be very helpful to me. With best regards, Niharika Joshi, National Post Doctoral Fellow, CSIR National Chemical Laboratory, Pune, Maharashtra-411008, India.
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