[DFTB-Plus-User] Confusion regarding the installation of DFTB+ with Intel compilers

[Anupriya Nyayban]

Dear DFTB users and experts,

I am a new user of DFTB+. We have installed dftb 22.1 with Intel compilers
(2018 version) and also with gnu compilers separately in a cluster. I could
observe the running time of geometry optimizations for Au surface (108
atoms) are 327 sec and 938 sec using dftb+ compiled with Gnu and Intel
ones, respectively (with 8 processors). I was expecting the Intel one to be
much faster than the gnu one! I am aware of the fact that dftb+ users have
already been running for quite a large number of atoms and my aim also is
to do so.
1) I am unable to trace the possible reasons behind this larger run time
for both the cases.
2) What could be the reason behind the larger run time with dftb+ compiled
with Intel than that with gnu one.
3) Please guide me how can I make the best dftb+ executables in order to
compute the same system efficiently.
I have attached the details of the cluster (cpudetails.txt) system, cmake
files for dftb+ compiled with Intel compilers (DftbPlusUtils.cmake)
herewith.

If any further information is required please let me know. Eagerly waiting
for your help!

Thank you!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221117/6f370070/attachment-0001.htm>
-------------- next part --------------
Architecture:          x86_64
CPU op-mode(s):        32-bit, 64-bit
Byte Order:            Little Endian
CPU(s):                40
On-line CPU(s) list:   0-39
Thread(s) per core:    1
Core(s) per socket:    20
Socket(s):             2
NUMA node(s):          2
Vendor ID:             GenuineIntel
CPU family:            6
Model:                 85
Model name:            Intel(R) Xeon(R) Gold 6248 CPU @ 2.50GHz
Stepping:              7
CPU MHz:               1595.764
CPU max MHz:           3900.0000
CPU min MHz:           1000.0000
BogoMIPS:              5000.00
Virtualization:        VT-x
L1d cache:             32K
L1i cache:             32K
L2 cache:              1024K
L3 cache:              28160K
NUMA node0 CPU(s):     0-19
NUMA node1 CPU(s):     20-39
Flags:                 fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush dts acpi mmx fxsr sse sse2 ss ht tm pbe syscall nx pdpe1gb rdtscp lm constant_tsc art arch_perfmon pebs bts rep_good nopl xtopology nonstop_tsc aperfmperf eagerfpu pni pclmulqdq dtes64 monitor ds_cpl vmx smx est tm2 ssse3 sdbg fma cx16 xtpr pdcm pcid dca sse4_1 sse4_2 x2apic movbe popcnt tsc_deadline_timer aes xsave avx f16c rdrand lahf_lm abm 3dnowprefetch epb cat_l3 cdp_l3 invpcid_single intel_ppin intel_pt ssbd mba ibrs ibpb stibp ibrs_enhanced tpr_shadow vnmi flexpriority ept vpid fsgsbase tsc_adjust bmi1 hle avx2 smep bmi2 erms invpcid rtm cqm mpx rdt_a avx512f avx512dq rdseed adx smap clflushopt clwb avx512cd avx512bw avx512vl xsaveopt xsavec xgetbv1 cqm_llc cqm_occup_llc cqm_mbm_total cqm_mbm_local dtherm ida arat pln pts pku ospke avx512_vnni md_clear spec_ctrl intel_stibp flush_l1d arch_capabilities

-------------- next part --------------
A non-text attachment was scrubbed...
Name: DftbPlusUtils.cmake
Type: text/x-cmake
Size: 23866 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221117/6f370070/attachment-0001.bin>