Intel MKL ERROR: Parameter 6 was incorrect on entry to DLASWP

[moabe84]

Hi,
I've been trying to run QCG calculations for a small organic molecule using CREST 3.0., but I keep encountering the trial MTD convergence error (after the "quantum cluster growth: GROW" part), regardless of the timestep or SHAKE option I select. Interestingly, using CREST 2.12 everything is fine and it works even with the default settings. Could it be a bug of some sort?

Thanks,
Mostafa

[moabe84]

Hi,
I've encountered yet another issue that might be related to my earlier post. It's a simple conformational sampling calculation, and I keep receiving this error message:

*MTD 12 terminated with early ... 1 min, 10.969 sec
*MTD 3 terminated with early ... 1 min, 16.308 sec
*MTD 1 terminated with early ... 1 min, 16.387 sec
*MTD 7 terminated with early ... 1 min, 43.418 sec
*MTD 4 terminated with early ... 1 min, 48.743 sec
Intel MKL ERROR: Parameter 6 was incorrect on entry to DLASWP.
Intel MKL ERROR: Parameter 6 was incorrect on entry to DLASWP.

Again, it works perfectly with CREST 2.12.
I'm using the precompiled binaries. Thanks.

Mostafa

[pprcht]

Is this a new build from PR #288 by any chance? What's the build information displayed at the end of a --dry run?

2.12 and 3.0 work fundamentally different, errors in one are most likely unrelated to errors in the other.

[moabe84]

The reported issues are both related to the CREST 3.0 version. I just wanted to emphasize that these issues were not encountered in the previous 2.12 version.

Here's the build information displayed at the end of a --dry run using CREST 3.0:

Dry run was requested.
Running CREST with the chosen cmd arguments will result in the following settings:

Input file : ../../opt_xtb/mol_7/xtbopt.xyz

Job type :

1. Conformational search via the iMTD-GC algo

Job settings
sort Z-matrix : F

CRE settings
energy window (-ewin) : 6.0000
RMSD threshold (-rthr) : 0.1250
energy threshold (-ethr) : 0.0500
rot. const. threshold (-bthr) : 0.01
T (for boltz. weight) (-temp) : 298.15

General MD/MTD settings
simulation length [ps] (-len) :
time step [fs] (-tstep) : 5.0
shake mode (-shake) : 2
MTD temperature [K] (-mdtemp) : 300.00
trj dump step [fs] (-mddump) : 100
MTD Vbias dump [ps] (-vbdump) : 1.0

Calculation settings
(final) opt level (-opt) : 3
Implicit solvation (-alpb) : water

Technical settings
working directory : /anfhome/mabedi/calc_data/CDFT_groups_A_B_C/group_A/conf_sampling_crest/test
CPUs (threads) (-T) : 120

CREST binary info
CREST version : 3.0
timestamp : Sat Apr 6 18:06:37 UTC 2024
commit : d321183
compiled by : 'runner@fv-az778-216'
Fortran compiler : intel 2021.9.0
C compiler : intel 2021.9.0
build system : meson 1.2.0
-DWITH_TOMLF : True
-DWITH_GFN0 : True
-DWITH_GFNFF : True
-DWITH_TBLITE : True
-DWITH_XHCFF : False
-DWITH_LWONIOM : True

normal dry run termination.

[pprcht]

The reported issues are both related to the CREST 3.0 version. I just wanted to emphasize that these issues were not encountered in the previous 2.12 version.

Yes, I got that. What I'm saying is that 3.0 is a complete code revision, even if 2.12 works, this does not indicate much about the error.

As for the output you attached, 120 threads seems a bit extreme for OpenMP parallelization, it might break down for that. And overhead from thread handling could be an issue.
I don't know how large your molecules are, but could you try running a test with just a few cores, like 10 or something?

[moabe84]

Following your suggestion, I tried the calculations with 8 CPUs and encountered the same problem. However, when I repeated the calculations in the "gas phase", everything seemed to work fine. Attached is the input structure in case you'd like to try.
xtbopt.xyz.txt

[pprcht]

I tried running this structure and don't have any issues with it in the gas phase (Ctrl+C'd after the MDs):

output (dropdown)

 
       ╔════════════════════════════════════════════╗
       ║            ___ ___ ___ ___ _____           ║
       ║           / __| _ \ __/ __|_   _|          ║
       ║          | (__|   / _|\__ \ | |            ║
       ║           \___|_|_\___|___/ |_|            ║
       ║                                            ║
       ║  Conformer-Rotamer Ensemble Sampling Tool  ║
       ║          based on the xTB methods          ║
       ║                                            ║
       ╚════════════════════════════════════════════╝
       Version 3.0.1, Sun, 21 April 12:23:46, 04/21/2024
       commit (86d275a) compiled by 'philipp@xps15'
 
   Cite work conducted with this code as

   • P.Pracht, F.Bohle, S.Grimme, PCCP, 2020, 22, 7169-7192.
   • S.Grimme, JCTC, 2019, 15, 2847-2862.
   • P.Pracht, S.Grimme, C.Bannwarth, F.Bohle, S.Ehlert,
     G.Feldmann, J.Gorges, M.Müller, T.Neudecker, C.Plett,
     S.Spicher, P.Steinbach, P.Wesołowski, F.Zeller,
     J. Chem. Phys., 2024, 160, 114110.

   for works involving QCG cite

   • S.Spicher, C.Plett, P.Pracht, A.Hansen, S.Grimme,
     JCTC, 2022, 18 (5), 3174-3189.
   • C.Plett, S. Grimme,
     Angew. Chem. Int. Ed. 2023, 62, e202214477.

   for works involving MECP screening cite

   • P.Pracht, C.Bannwarth, JCTC, 2022, 18 (10), 6370-6385.
 
   Original code
     P.Pracht, S.Grimme, Universität Bonn, MCTC
   with help from (alphabetical order):
     C.Bannwarth, F.Bohle, S.Ehlert, G.Feldmann, J.Gorges,
     S.Grimme, C.Plett, P.Pracht, S.Spicher, P.Steinbach,
     P.Wesolowski, F.Zeller
 
   Online documentation is available at
   https://crest-lab.github.io/crest-docs/
 
   This program is distributed in the hope that it will be useful,
   but WITHOUT ANY WARRANTY; without even the implied warranty of
   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
   GNU Lesser General Public License (LGPL) for more details.

 Command line input:
 $ crest input.xyz -T 8 -mdlen x0.5

  -T 8 (CPUs/Threads selected)

> Setting up backup calculator ... done.
 ----------------
 Calculation info
 ----------------
> User-defined calculation level:
 : xTB calculation via tblite lib
 : GFN2-xTB level
 :   Molecular charge    : 0
 :   Fermi temperature   : 300.00000
 :   Accuracy            : 1.00000
 :   max SCC cycles      : 500
 :   Read dipoles?       : yes
 :   Weight              : 1.00000
 
 
 -----------------------------
 Initial Geometry Optimization
 -----------------------------
 Geometry successfully optimized.
 
          ┍━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┑
          │              CREST iMTD-GC SAMPLING             │
          ┕━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┙
 
 Input structure:
  72
 
 O          2.0732334881        0.5249590014        0.0206435230
 C          2.2796932230        1.5426846433       -0.6016254382
 O          3.3122397372        1.7193497288       -1.4607474493
 C          4.2241142231        0.6368850891       -1.5701623753
 C          5.2140028071        0.6331346943       -0.3929918894
 O          6.3037182097       -0.2278953221       -0.5899164364
 C          6.0093529618       -1.6030146709       -0.4345252606
 C          7.3129073130       -2.4109804696       -0.4859536588
 O          8.0043600385       -2.4640693629        0.7332483067
 C          8.6910205019       -1.2787622505        1.0632106214
 N          1.5369678466        2.6629676934       -0.5242672072
 C          0.2878329637        2.7057415971        0.2201023181
 C         -0.7833091352        2.0075133935       -0.6418946377
 N         -0.8450962472        0.6820004306       -0.4303501492
 C         -1.7909586972       -0.1629009365       -1.1141491856
 C         -1.2086800436       -1.5748533808       -1.3294664117
 C         -1.0889012821       -2.2964434436       -0.0151649867
 C         -2.1534101752       -3.0511640699        0.4638592263
 C         -2.0788601405       -3.6714073849        1.6977074981
 C         -0.9365915341       -3.5439787540        2.4703203357
 C          0.1309414380       -2.8009574934        1.9982834784
 C          0.0574908925       -2.1805051638        0.7621427842
 C         -3.0853554659       -0.2402523350       -0.3329428855
 C         -4.2533440269       -0.9015317154       -1.0738767771
 N         -5.3485654302       -0.9457572214       -0.2998114983
 C         -6.5918193304       -1.5020176794       -0.7048465209
 C         -7.4178539658       -2.2544019380        0.2955818762
 C         -7.8666090376       -0.9067037911       -0.1890385564
 O         -4.1699233937       -1.3278948157       -2.2100357396
 O         -3.2251305489        0.1899886941        0.7875516900
 O         -1.4380133611        2.5921511751       -1.4792481390
 C         -0.0933317388        4.1504294641        0.5278170324
 C         -0.9997853174        4.2873398455        1.7562563320
 C         -2.3410387080        3.5887355881        1.5515737676
 C         -1.2216760460        5.7687050563        2.0578269544
 H          3.6661447013       -0.3046229734       -1.6055827738
 H          4.7608318927        0.7914378817       -2.5081126007
 H          4.6736211091        0.3793355893        0.5303487304
 H          5.6410202357        1.6355786128       -0.2940387590
 H          5.5086835099       -1.7781114329        0.5280689273
 H          5.3488023576       -1.9480048451       -1.2415678207
 H          7.0720898454       -3.4494246873       -0.7265038915
 H          7.9498140731       -1.9907863859       -1.2769113837
 H          8.0101393608       -0.4300716527        1.1676232328
 H          9.1899899685       -1.4698774713        2.0115457105
 H          9.4383313056       -1.0355204028        0.2980459826
 H          1.7070599005        3.3894196529       -1.2024146588
 H          0.4481288160        2.1371474915        1.1420716450
 H         -0.2596375318        0.2500912002        0.2702916459
 H         -2.0254419371        0.2958880714       -2.0835766948
 H         -0.2293982781       -1.4656103917       -1.7979720166
 H         -1.8707046810       -2.1153474830       -2.0058228973
 H         -3.0433351292       -3.1603479425       -0.1404063358
 H         -2.9129673197       -4.2565855767        2.0567383694
 H         -0.8788977752       -4.0260312289        3.4349890520
 H          1.0262823606       -2.7013380800        2.5939175154
 H          0.9019439177       -1.6091513591        0.4027527264
 H         -5.2696672280       -0.5419544911        0.6261590048
 H         -6.5395811872       -1.8530699304       -1.7273370415
 H         -7.9505462844       -3.1307662428       -0.0377672490
 H         -7.0414097794       -2.3294229125        1.3044670142
 H         -8.7098573194       -0.8497667958       -0.8587076769
 H         -7.7938679003       -0.0732790917        0.4929159245
 H         -0.6037364195        4.5613902477       -0.3465412274
 H          0.8213722501        4.7225191003        0.6988698953
 H         -0.4920526204        3.8311848147        2.6144797313
 H         -2.8196018768        3.9501042684        0.6445026496
 H         -2.2235562570        2.5115475726        1.4658562501
 H         -3.0001384828        3.7889741896        2.3936380901
 H         -1.8343337286        5.8880259686        2.9480566077
 H         -1.7296142307        6.2499114582        1.2252682817
 H         -0.2743390068        6.2769153200        2.2241613876
 
 ------------------------------------------------
 Generating MTD length from a flexibility measure
 ------------------------------------------------
 Calculating GFN0-xTB WBOs   ... done.
 Calculating NCI flexibility ... done.
     covalent flexibility measure :   0.578
 non-covalent flexibility measure :   0.714
 flexibility measure :   0.560
 t(MTD) based on flexibility :   108.2
 MTD length is scaled by     : 0.500
 t(MTD) / ps    :    54.0
 Σ(t(MTD)) / ps :   756.0 (14 MTDs)
 
 -----------------------------------
 Starting trial MTD to test settings
 -----------------------------------
 Trial MTD 1 runtime (1.0 ps) ...        0 min, 13.763 sec
 Estimated runtime for one MTD (54.0 ps) on a single thread: 12 min 23 sec
 Estimated runtime for a batch of 14 MTDs on 8 threads: 24 min 46 sec
 
******************************************************************************************
**                         N E W   I T E R A T I O N  C Y C L E                         **
******************************************************************************************
 
 ------------------------------
 Meta-Dynamics Iteration 1
 ------------------------------
 list of applied metadynamics Vbias parameters:
$metadyn    0.21600   1.300
$metadyn    0.10800   1.300
$metadyn    0.05400   1.300
$metadyn    0.21600   0.780
$metadyn    0.10800   0.780
$metadyn    0.05400   0.780
$metadyn    0.21600   0.468
$metadyn    0.10800   0.468
$metadyn    0.05400   0.468
$metadyn    0.21600   0.281
$metadyn    0.10800   0.281
$metadyn    0.05400   0.281
$metadyn    0.07200   0.100
$metadyn    0.36000   0.800
 
  ::::::::::::: starting MTD    1 :::::::::::::
  |   MD simulation time   :    54.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.2160 Eh       |
  |   Vbias exponent (α)   :  1.3000 bohr⁻²   |
  ::::::::::::: starting MTD    2 :::::::::::::
  |   MD simulation time   :    54.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.1080 Eh       |
  |   Vbias exponent (α)   :  1.3000 bohr⁻²   |
  ::::::::::::: starting MTD    3 :::::::::::::
  |   MD simulation time   :    54.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.0540 Eh       |
  |   Vbias exponent (α)   :  1.3000 bohr⁻²   |
  ::::::::::::: starting MTD    4 :::::::::::::
  |   MD simulation time   :    54.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.2160 Eh       |
  |   Vbias exponent (α)   :  0.7800 bohr⁻²   |
  ::::::::::::: starting MTD    5 :::::::::::::
  |   MD simulation time   :    54.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.1080 Eh       |
  |   Vbias exponent (α)   :  0.7800 bohr⁻²   |
  ::::::::::::: starting MTD    6 :::::::::::::
  |   MD simulation time   :    54.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.0540 Eh       |
  |   Vbias exponent (α)   :  0.7800 bohr⁻²   |
  ::::::::::::: starting MTD    7 :::::::::::::
  |   MD simulation time   :    54.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.2160 Eh       |
  |   Vbias exponent (α)   :  0.4680 bohr⁻²   |
  ::::::::::::: starting MTD   14 :::::::::::::
  |   MD simulation time   :    54.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.3600 Eh       |
  |   Vbias exponent (α)   :  0.8000 bohr⁻²   |
*MTD   2 completed successfully ...       20 min, 44.317 sec
  ::::::::::::: starting MTD    8 :::::::::::::
  |   MD simulation time   :    54.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.1080 Eh       |
  |   Vbias exponent (α)   :  0.4680 bohr⁻²   |
*MTD  14 completed successfully ...       20 min, 46.922 sec
  ::::::::::::: starting MTD   13 :::::::::::::
  |   MD simulation time   :    54.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.0720 Eh       |
  |   Vbias exponent (α)   :  0.1000 bohr⁻²   |
*MTD   1 completed successfully ...       20 min, 47.901 sec
  ::::::::::::: starting MTD    9 :::::::::::::
  |   MD simulation time   :    54.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.0540 Eh       |
  |   Vbias exponent (α)   :  0.4680 bohr⁻²   |
*MTD   4 completed successfully ...       20 min, 49.155 sec
  ::::::::::::: starting MTD   10 :::::::::::::
  |   MD simulation time   :    54.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.2160 Eh       |
  |   Vbias exponent (α)   :  0.2808 bohr⁻²   |
*MTD   6 completed successfully ...       20 min, 50.346 sec
  ::::::::::::: starting MTD   11 :::::::::::::
  |   MD simulation time   :    54.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.1080 Eh       |
  |   Vbias exponent (α)   :  0.2808 bohr⁻²   |
*MTD   5 completed successfully ...       20 min, 52.033 sec
  ::::::::::::: starting MTD   12 :::::::::::::
  |   MD simulation time   :    54.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.0540 Eh       |
  |   Vbias exponent (α)   :  0.2808 bohr⁻²   |
*MTD   7 completed successfully ...       20 min, 53.401 sec
*MTD   3 completed successfully ...       21 min, 13.603 sec
*MTD  13 completed successfully ...       18 min, 36.420 sec
*MTD   8 completed successfully ...       18 min, 39.749 sec
*MTD   9 completed successfully ...       18 min, 39.656 sec
*MTD  11 completed successfully ...       18 min, 45.447 sec
*MTD  12 completed successfully ...       18 min, 47.907 sec
*MTD  10 completed successfully ...       18 min, 54.249 sec
 
 ======================================
 |  Multilevel Ensemble Optimization  |
 ======================================
 Optimizing all 7546 structures from file "crest_dynamics.trj" ...
 ----------------------
 crude pre-optimization
 ----------------------
 Optimization engine: ANCOPT
 Hessian update type: BFGS
 E/G convergence criteria:  0.500E-03 Eh, 0.100E-01 Eh/a0
 |>0.0% |>5.0% |>10.0% |>15.0% |>20.0% |>25.0%

However, upon trying the same thing with ALPB implicit solvation, I encounter the same Intel MKL error. and early terminations in the MD.
The error also seems to vanish when using only a single thread (i.e. serial execution of the program). Which is all a bit odd...
It seems to be a parallelization/memory issue for large molecules.
I'll keep looking into it.

[moabe84]

Thank you Philipp. I'm looking forward to hearing back from you.

[pprcht]

I've some new insight. It seems to be a memory issue for large molecules related to either the MKL libraries, or the Intel compilers (or both). I can reproduce it for other large molecules with ease, and with different levels of theory even (GFN2, GFNFF).

GNU (gfortran) builds don't seem to suffer from it and large molecules can be calculated, although the builds in turn don't seem able to handle nested parallelism (as mentioned in #284). But then again, this is only relevant for the MD part.

I'll try and see if it is possible to circumvent the MKL issue somehow via the code or the build.

[moabe84]

Hi Philipp,
I've tried the continuous release version, and it seems the issue has been resolved. Should I start using this version now, or better to wait until it's fully finalized?

Thanks,
Mostafa

[OkKakao]

sue for large molecules related to either the MKL libraries, or the Intel compilers (or both). I can reproduce it for other large molecules with ease, and with different levels of theory even (GFN2, GFNFF).

I have the same error message with @moabe84, and my situation is somewhat different.

My system works well with crest 2.12 version, but if I used multiple thread by --T command, one of the MTDs does not get started.

I stucked in infinite loop. Nothing is included in the trajectory file. It's just empty

[pprcht]

Hi, I spent a while looking into this issue, unfortunately with not much actual success. A few comments:

• I can confirm that there is an issue with the multi-layered parallelization via OpenMP, but this seems to be selective (at least in my attempts) to the CMake/ifort build, and mainly affects large systems.
• With multi-layered OpenMP processes I mean routines that run many jobs in parallel, like the aforementioned MTD part, or geometry optimizations following that. With the respective builds, the shared memory handling seems to be broken.
• On the other hand, runtypes only using one calculator at a time (like running standalone singlepoints, optimizations, MDs...) do not suffer from the same issue. The same is true if running the multi-layered processes in serial (-T 1)

At the moment I seem to be unable find a workaround for the affected source code parts, although I will continue looking into it. After all, running multi-layered processes like the MDs and optimizations is abusing the OpenMP functionalities a bit. These would be much better suited for MPI parallelization, which I will address at some point in the future. As for now, the advice I can give is:

• The CMake/GNU and meson/ifort (=continuous release) builds seem to be doing fine, which would check out with the last message of @moabe84
• Make sure to provide OpenMP with enough memory for large systems (via the OMP_STACKSIZE global variable) and be cautious about providing too many threads with -T. This can actually cause significant thread-handling overhead from the OpenMP lib side, ontop of the memory requirements.
• When using versions >=3.0.1, try setting omp_nested=false in the toml input (may be unrelated to this issue)

I will upload the 3.0.1 hotfix this week which addresses some other recent problems. I've included a warning in that versions README.md regarding the CMake/ifort build, referencing to this issue.

[moabe84]

Thank you so much, Philipp, for the updates. I've started using the continuous release builds and so far everything's working fine.

[moabe84]

I just wanted to provide an update on this issue. I faced the same problem when running calculations for a different new structure. The issue seems to be selective.

I do have a question: will using version 3 yield better results in the QCG calculations compared to version 2.12? It seems I'll have to use version 2.12 for the time being, and I just want to make sure that it's fine.