<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: style=" font-size:="" 12pt;="" color:="" #000000"=""><div data-marker="__QUOTED_TEXT__"><div style="font-family:'arial' , 'helvetica' , sans-serif"><div><div style="font-family:'arial' , 'helvetica' , sans-serif"><div><div style="font-family:'arial' , 'helvetica' , sans-serif"><div><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">Dear QE users,</span></div><div><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">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. </span></div><div><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;"><br data-mce-bogus="1"></span></div><div><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">Please find below two tables listing the details of hardware specifications and upgradation information of software in the computing system. </span></div><br><table cellpadding="3px" border="1px" style="width:62.8258%"><tbody><tr><td style="width:19.7936%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;"><strong>Component</strong> </span></td><td style="width:53.0322%;text-align:center"><strong><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">Specification</span></strong></td></tr><tr><td style="width:19.7936%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">CPU</span></td><td style="width:53.0322%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">AMD EPYC 7742 64C 2.25GHz</span></td></tr><tr><td style="width:19.7936%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">CPU core</span></td><td style="width:53.0322%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">128 cores (Dual socket each with 64 cores); 256 cores with hyper-threading</span></td></tr><tr><td style="width:19.7936%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">L3 cache</span></td><td style="width:53.0322%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">256 Mb</span></td></tr><tr><td style="width:19.7936%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">RAM</span></td><td style="width:53.0322%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">1 TB</span></td></tr><tr><td style="width:19.7936%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">GPU</span></td><td style="width:53.0322%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">NVIDIA A100-SXM4</span></td></tr><tr><td style="width:19.7936%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">GPU Memory</span></td><td style="width:53.0322%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;"> 40 Gb</span></td></tr><tr><td style="width:19.7936%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">Total no. of GPU per node</span></td><td style="width:53.0322%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">8</span></td></tr><tr><td style="width:19.7936%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">Storage</span></td><td style="width:53.0322%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">10.5 PiB PFS based storage</span></td></tr><tr><td style="width:19.7936%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">Networking</span></td><td style="width:53.0322%;text-align:center"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">Mellonex ConnectX-6 VPI (infiniband HDR)</span></td></tr></tbody></table><br><div><br><table cellpadding="3px" border="1px" style="width: 49.56%;"><tbody><tr><td style="width: 12.0685%; text-align: center;"><strong><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">Software</span></strong></td><td style="width: 37.4915%; text-align: center;"><strong><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">Specification of upgradation</span></strong></td></tr><tr><td style="width: 12.0685%; text-align: center;"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">OS</span></td><td style="width: 37.4915%; text-align: center;"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">from Ubuntu 20.04.02 (DGX OS 5.0.5) to Ubuntu 22.04.04 (DGX OS 6.3.0)</span></td></tr><tr><td style="width: 12.0685%; text-align: center;"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">Kernel</span></td><td style="width: 37.4915%; text-align: center;"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;"> from 5.4.0-80-generic to 5.15.0-1062-nvidia</span></td></tr><tr><td style="width: 12.0685%; text-align: center;"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">CUDA</span></td><td style="width: 37.4915%; text-align: center;"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">10.1 to 12.4 (below versions are also available)</span></td></tr><tr><td style="width: 12.0685%; text-align: center;"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">NVIDIA Driver version</span></td><td style="width: 37.4915%; text-align: center;"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">450.142.00 to 550.90.07</span><br></td></tr></tbody></table></div></div></div><div><br data-mce-bogus="1"></div><div><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">Post software upgradation, QE-7.3 was installed in the following manner:</span></div><div><pre style="color:#000000;font-style:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;word-spacing:0px;white-space:pre-wrap"><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;"><span style="font-size: 12pt;" data-mce-style="font-size: 12pt;"><strong>Step 1</strong> : Source up the HPC-SDK environment:
source /opt/hpc-sdk-23.9/env.sh
<strong>Step 2.</strong> 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
<strong>Step 3.</strong> Compile the source code:
make all -j8
<strong>Step 4</strong>. Install the compiled binaries:
make instal</span>l </span><br><br><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">Kindly, suggest some solution to this problem. Any advice/suggestion at this point would really be very helpful to me.</span><br><br><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">With best regards,</span><br><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">Niharika Joshi,</span><br><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">National Post Doctoral Fellow,</span><br><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">CSIR National Chemical Laboratory, Pune,</span><br><span style="font-family: "times new roman", "new york", serif;" data-mce-style="font-family: 'times new roman', 'new york', serif;">Maharashtra-411008, India. </span></pre></div></div></div></div><br></div></div>
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