[QE-users] Quantum Espresso

[Muhammad Ishfaq]

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 --account=abc at gmail.com
#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 --mail-user=ish.3 at gmail.com
#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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