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