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grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
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OpenBLAS Warning : Detect OpenMP Loop and this application may hang. On conda build aarch64 xTB v6.6.1 and CentOS 7 #867

Open nhadler opened 1 year ago

nhadler commented 1 year ago

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 ```

  1. start xtb with (all the options here)

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

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

  2. 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 (mockbuild@kbuilder.bsys.centos.org) (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 commented 8 months ago

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.