<html><head></head><body><div class="ydp1db16496yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div dir="ltr" data-setdir="false"><div><div dir="ltr">Hi everyone, <br></div><div dir="ltr">a) I want to compile and use Quantum espresso and use on GPU of HPC.</div><div dir="ltr">I tried several times, but to no avail.</div><div dir="ltr">Kindly, give me a workflow.</div><div dir="ltr"><br></div><div dir="ltr">b) Secondly, on cpu of HPC, i use the below slurm script:</div><div dir="ltr"><div dir="ltr" data-setdir="false">#!/bin/bash<br>#SBATCH -J scf_cpu # Job name<br>#SBATCH --account=abc@gmail.com<br>#SBATCH -p cpu # CPU partition<br>#SBATCH -N 1 # Number of nodes<br>#SBATCH -n 40 # Total MPI tasks<br>#SBATCH -t 12:00:00 # Walltime hh:mm:ss<br>#SBATCH -o scf_cpu.%j.out # Standard output<br>#SBATCH -e scf_cpu.%j.err # Standard error<br>#SBATCH --mail-user=ish.3@gmail.com<br>#SBATCH --mail-type=BEGIN,END,FAIL<br><br># Load Quantum ESPRESSO module<br>module purge<br>module use /opt/apps/modulefiles<br>module load qe/7.3.1-mpi<br>module load libxc/6.1.0<br>cd $SLURM_SUBMIT_DIR<br><br>##INPUT=scf.in<br>##OUTPUT=scf.out # ✅ no spaces!<br><br># Run the calculation<br>mpirun -np $SLURM_NTASKS pw.x -inp scf.in > scf.out</div><div><br></div><div><br></div><div dir="ltr">It is running very slow. <br></div><div dir="ltr">Kindly, help me out.</div><div dir="ltr">lscpu (HPC):</div><div dir="ltr"><br></div><div dir="ltr"><div>Architecture: x86_64<br> CPU op-mode(s): 32-bit, 64-bit<br> Address sizes: 46 bits physical, 48 bits virtual<br> Byte Order: Little Endian<br>CPU(s): 80<br> On-line CPU(s) list: 0-79<br>Vendor ID: GenuineIntel<br> Model name: Intel(R) Xeon(R) Gold 6242R CPU @ 3.10GHz<br> CPU family: 6<br> Model: 85<br> Thread(s) per core: 2<br> Core(s) per socket: 20<br> Socket(s): 2<br> Stepping: 7<br> BogoMIPS: 6200.00<br> Flags: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pg<br> e mca cmov pat pse36 clflush dts acpi mmx fxsr sse <br> sse2 ss ht tm pbe syscall nx pdpe1gb rdtscp lm cons<br> tant_tsc art arch_perfmon pebs bts rep_good nopl xt<br> opology nonstop_tsc cpuid aperfmperf pni pclmulqdq <br> dtes64 monitor ds_cpl vmx smx est tm2 ssse3 sdbg fm<br> a cx16 xtpr pdcm pcid dca sse4_1 sse4_2 x2apic movb<br> e popcnt tsc_deadline_timer aes xsave avx f16c rdra<br> nd lahf_lm abm 3dnowprefetch cpuid_fault epb cat_l3<br> cdp_l3 intel_ppin ssbd mba ibrs ibpb stibp ibrs_en<br> hanced tpr_shadow flexpriority ept vpid ept_ad fsgs<br> base tsc_adjust bmi1 avx2 smep bmi2 erms invpcid cq<br> m mpx rdt_a avx512f avx512dq rdseed adx smap clflus<br> hopt clwb intel_pt avx512cd avx512bw avx512vl xsave<br> opt xsavec xgetbv1 xsaves cqm_llc cqm_occup_llc cqm<br> _mbm_total cqm_mbm_local dtherm ida arat pln pts vn<br> mi pku ospke avx512_vnni md_clear flush_l1d arch_ca<br> pabilities indirect_thunk_its<br>Virtualization features: <br> Virtualization: VT-x<br>Caches (sum of all): <br> L1d: 1.3 MiB (40 instances)<br> L1i: 1.3 MiB (40 instances)<br> L2: 40 MiB (40 instances)<br> L3: 71.5 MiB (2 instances)<br>NUMA: <br> NUMA node(s): 2<br> NUMA node0 CPU(s): 0,2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36<br> ,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70<br> ,72,74,76,78<br> NUMA node1 CPU(s): 1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37<br> ,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71<br> ,73,75,77,79<br>Vulnerabilities: <br> Gather data sampling: Mitigation; Microcode<br> Indirect target selection: Mitigation; Aligned branch/return thunks<br> Itlb multihit: KVM: Mitigation: Split huge pages<br> L1tf: Not affected<br> Mds: Not affected<br> Meltdown: Not affected<br> Mmio stale data: Mitigation; Clear CPU buffers; SMT vulnerable<br> Reg file data sampling: Not affected<br> Retbleed: Mitigation; Enhanced IBRS<br> Spec rstack overflow: Not affected<br> Spec store bypass: Mitigation; Speculative Store Bypass disabled via p<br> rctl<br> Spectre v1: Mitigation; usercopy/swapgs barriers and __user poi<br> nter sanitization<br> Spectre v2: Mitigation; Enhanced / Automatic IBRS; IBPB conditi<br> onal; RSB filling; PBRSB-eIBRS SW sequence; BHI SW <br> loop, KVM SW loop<br> Srbds: Not affected<br> Tsx async abort: Mitigation; TSX disabled<br></div></div></div></div><br></div></div></body></html>