OpenBLAS Warning : Detect OpenMP Loop and this application may hang. On conda build aarch64 xTB v6.6.1 and CentOS 7

[nhadler]

Describe the bug I've been having an issue with running frequencycalculations using the conda build for aarch64 on Centos 7. Optimization calculations run correctly, but when I try to run a frequency calc with an amount of threads above 1, I get the following error below:

OpenBLAS Warning : Detect OpenMP Loop and this application may hang. Please rebuild the library with USE_OPENMP=1 option.

This prints constantly throughout the calculation. This issue doesn't occur when I try to do a frequency calculation on my arm mac, with the same xtb version.

To Reproduce Steps to reproduce the behaviour:

1. happens with input (include input files)

xtbopt.xyz

88
 energy: -126.198757036501 gnorm: 0.000217418885 xtb: 6.6.1 (8d0f1dd)
Rh          -7.11996617445822        0.44137985549675        1.29714221043645
C           -7.60829885080411       -0.69080024767210        2.67111992557275
O           -7.94572617661823       -1.25910920857109        3.62321929752951
C           -9.43487586364775        1.40801908837882        1.42686080634917
C           -9.12614916556087        4.63681334579371        2.58073262366894
C           -8.68509081531027        2.22407958007341        2.21203653150029
C           -8.28844994989596        3.61738026835212        1.80550724751441
H           -6.73131939352663        1.49438223343526        0.24309295156785
H           -9.98282225512460        0.56929743340600        1.83925335937040
H           -9.72567688164790        1.71827475127947        0.43156081620606
H           -8.85941434967164        5.64801622400022        2.28210273687175
H           -8.94966642274805        4.53669614369012        3.65026092963623
H          -10.18649114707785        4.48490781229408        2.38901386040096
H           -8.61384366800358        2.02906105438736        3.28081510352215
H           -8.44349587985473        3.74608862404000        0.73248040878214
H           -7.23401478439411        3.79787512880915        2.02339225262357
C           -3.43094345903464        0.03161168364146       -0.61027732558926
C           -4.25729332192289        0.87835867766968       -1.50225104012119
C           -3.75718254095356        2.13909327348662       -1.82521222095466
C           -4.36890702179483        2.93651014260341       -2.77335881443306
C           -5.47576047860876        2.45815437007143       -3.45322140525376
C           -5.97445360305592        1.20542456613811       -3.14961163597441
C           -5.40405645605961        0.41255815136665       -2.15738534662812
C           -6.02588048997154       -0.90958722596396       -1.84568142011622
P           -7.40142179818364       -0.90306254323605       -0.55786602314471
C           -7.53014628486197       -2.73795801651648       -0.50463303368427
C           -7.31332751896065       -3.40693723807443        0.69203590431116
C           -7.34601186914612       -4.79015295736053        0.75085535710942
C           -7.59807806667838       -5.52459534502427       -0.39454305594167
C           -7.81513563024242       -4.86842313344424       -1.59654383711973
C           -7.77765162586590       -3.48792419500263       -1.65388325144029
C           -8.89089992530590       -0.46574110202597       -1.53081387658436
C           -8.97653325204238        0.82901792721246       -2.04100214974430
C          -10.10696173979527        1.24987256238881       -2.71520051275379
C          -11.18796394186355        0.39403102419714       -2.86009479855391
C          -11.13567740098191       -0.87322920623585       -2.30469962137029
C           -9.99982724225843       -1.30024641858821       -1.63780887333990
C           -2.85111725470638       -1.10275317367306       -1.18017771931999
C           -1.95650849190084       -1.88767879395758       -0.47921998620128
C           -1.59376537290132       -1.52378186814291        0.80620514600886
C           -2.14908306150637       -0.39487970782183        1.37649631209919
C           -3.08034344404922        0.38713147127169        0.69647987870199
C           -3.68102923885144        1.55706341366130        1.41217996061680
P           -5.19277245899129        1.03801803514548        2.37973083556944
C           -4.43053646803786       -0.26941088553105        3.40683349983098
C           -4.49218217247922       -1.56350954822107        2.89878835755347
C           -3.90615753194277       -2.61549852810945        3.57605346733473
C           -3.24883565032837       -2.38118237331388        4.77348755429332
C           -3.17074218735820       -1.09342035389769        5.27868564187319
C           -3.75184639514912       -0.03752049459320        4.59732691464406
C           -5.35050942464871        2.40591379703462        3.57848183646933
C           -4.91136251602734        3.70387022582719        3.33784670904612
C           -5.19329199115191        4.71529304025212        4.24208069765900
C           -5.92060470157025        4.44675288810242        5.38863639412643
C           -6.37597190484186        3.15848441322690        5.62961943229669
C           -6.10184555111587        2.15074741492373        4.72650872823977
H           -2.85226777282425        2.48190336824941       -1.34097839615674
H           -3.96721719975867        3.91353689256140       -3.00041534845832
H           -5.94368613792206        3.05421112309862       -4.22349093623562
H           -6.82179662425648        0.82300512841106       -3.70237239366406
H           -5.28838388131231       -1.59159490587605       -1.41280037028120
H           -6.43311055297445       -1.35506122842262       -2.75760749002034
H           -7.11973454629435       -2.83459503714702        1.58863812244481
H           -7.17672708221067       -5.29224308908491        1.69298217988708
H           -7.62728596739656       -6.60377779351027       -0.35336466953583
H           -8.01535440770178       -5.43710458107819       -2.49362837161173
H           -7.96112105661280       -2.99201001297683       -2.59725724686650
H           -8.15238313078799        1.51013189946684       -1.88195884446836
H          -10.15182719801069        2.25209441932374       -3.11825087755114
H          -12.07386703424188        0.72081217243967       -3.38522949812215
H          -11.98680020228569       -1.53472114622082       -2.38623470126324
H           -9.98495045891339       -2.28577111510696       -1.19354310396696
H           -3.09152659202535       -1.35255776020789       -2.20508021566912
H           -1.52809300533764       -2.76494154410454       -0.94194607501761
H           -0.87702699437129       -2.11158802538237        1.36077909464048
H           -1.84809013966962       -0.10543508905674        2.37403494845587
H           -4.02089122145239        2.32345456262458        0.71344864212823
H           -2.95898053413162        1.97829157159752        2.11940075591475
H           -5.00347836988537       -1.72666328234623        1.95550811029953
H           -3.96061487467160       -3.61637835028847        3.17162051538531
H           -2.79492597116683       -3.20064161054724        5.31192063715941
H           -2.65113704596220       -0.90926192089343        6.20853897869856
H           -3.67728281690900        0.96529132138607        4.99580728735670
H           -4.35450485897005        3.93474227389250        2.44096018545185
H           -4.84645598091195        5.71996917516722        4.04590183844110
H           -6.13969057491717        5.23832623528700        6.09033607852944
H           -6.95116603759625        2.94483095754756        6.51974849152208
H           -6.46656946506400        1.14512533449817        4.90211093152257

2. start xtb with (all the options here)

xtb xtbopt.xyz --hess --alpb toluene --json -P 8 --verbose 1> xtbhess.log 2> error.log

3. run xtb with your options and the --verbose flag

4. output showing the error

xtbhess.log

error.log

OpenBLAS Warning : Detect OpenMP Loop and this application may hang. Please rebuild the library with USE_OPENMP=1 option.
(Repeats for duration of xtb calc....)

Please provide all input and output file such that we confirm your report.

Expected behaviour Calculation to not spam error. Also seems to take longer than expected, but I don't have any direct proof of that.

Additional context

Exact conda version:

xtb 6.6.1 hf49bc11_0 conda-forge

Linux kernel:

3.10.0-1160.90.1.el7.x86_64

OS:

Linux version 3.10.0-1160.90.1.el7.x86_64 ([email protected]) (gcc version 4.8.5 20150623 (Red Hat 4.8.5-44) (GCC) ) #1 SMP Thu May 4 15:21:22 UTC 2023 CentOS Linux release 7.9.2009 (Core)

[camattelaer]

I'm encountering the same error being spammed in terminal output when performing geometry optimizations.

Can't access xtb/conda versions right now, but if required for debugging i can look them up.