VASP OpenACC. ERROR FEXCP: supplied Exchange-correletion table is too small

Message

lkasillas · #1 Post by **lkasillas** » Mon May 05, 2025 9:19 am

Hello,
I am trying to run constrained magnetic calculations I_CONSTRAINED_M=4 with the GPU version of VASP.
I have tried with VASP versions 6.5.1 and 6.5.0 both built with nvhpc25.1

After a few electronic steps I get: ERROR FEXCP: supplied Exchange-correletion table is too small

but when I use the same input files for a VASP CPU run, the calculation runs fine.

Do I need any special considerations for running the GPU version? I have read this documentation wiki/index.php/OpenACC_GPU_port_of_VASP and I followed the suggestions.

We also tried running in a different HPC cluster with an older vasp and a different nvhpc version and the same behaviour was observed.

The system is a 54 atom cell of bcc Fe
I am including the INCAR, POSCAR and KPOINTS files.

Thanks, and all the best

Luis

INCAR

Code: Select all

System = bcc_Fe_cutoff
PREC = Accurate 
ISTART = 0 ! 0 start from scratch, 1 use old WAVECAR 
ICHARG = 2 ! 0 Calculate charge density from initial wave functions 1 use old CHGCAR, 2 superposition atom,
ENCUT = 400.0 
LREAL = .FALSE. 
LWAVE =  .FALSE.
LCHARG = .FALSE.
ISMEAR = 1; ! MP-smearing (metal) 0: Gaussian smearing
SIGMA = 0.2;
LNONCOLLINEAR=.TRUE. 
       

LAMBDA = 10.0   
I_CONSTRAINED_M = 4 

! dynamic
IBRION = 2 ! -1 Fix atoms, 1 quasi-Newton algorithm, 2 ConjGrad for relax
POTIM = 0.15 ! Scaling factor for forces if ibrion = 1, 2 or 3          
NSW = 0 ! Number of ionic steps                                        
EDIFFG = -0.01 ! Ionic relaxation - forces less than 1meV             
ISIF = 2 ! 2:relax ions, 3:relax volume & shape also, 4: relax ions & shape, volume constant
NELM = 300                                                                                 

LORBIT = 10
RWIGS = 1.397

EDIFF = 1.E-5
NBANDS = 640
AMIX = 0.04
AMIX_MAG = 0.16
BMIX = 0.1
BMIX_MAG = 0.1
ADDGRID = .TRUE.
MAGMOM =   1.864854689 -0.200741777 -1.149791167 -1.253719304  1.802947886  0.132539904  1.342338601  1.630193877  0.616923823  1.993829875 -0.134359402 -0.920103244  0.532925078  1.303482865 -1.690243557 -0.277774704  2.170693752 -0.225676425  0.707119852 -1.183345920 -1.714547739 0.0 0.0 -2.2 -1.502146056 -0.790811082 -1.399348084 -0.589501130  0.879700584  1.928371152  1.740748878 -0.456719082  1.265385721 -0.429222584  1.773524585  1.228974581 -0.974348034  1.822840141  0.753591221 -0.752524927 -1.174239672  1.701430994  0.333526400 -1.196233107  1.815980863  1.972799781 -0.973647893 -0.008414484  0.701093172  1.944139106 -0.754182672  1.147645348 -1.873464134  0.114202857 -1.742956690 -0.193446550 -1.328412741 -1.955183535 -0.582070267  0.823681703  0.079291651  2.159979490  0.410123686 -1.422187249  1.632310956 -0.391081032 -0.619280958  0.232841802  2.098160096 -1.493652862  1.284467431 -0.979359253 -2.178612686  0.301310951 -0.053464726 -0.315191556 -0.767620909 -2.037501515 -0.831191070  0.954039074  1.799702990  2.044482451 -0.743508787 -0.327545708  1.117615382 -1.891530266 -0.114232703 -0.917208830  1.659682602 -1.115428896 -0.744207023 -1.580623811 -1.337080505  0.615502981  1.981815559 -0.730454085 -0.337948607 -1.933341622  0.993972290 -1.930697687  0.137692796 -1.045680226 -1.834733277 -1.066431676 -0.580066619 -0.325589069  2.149464273 -0.337335288 -2.004184718 -0.698261930 -0.579373707  0.102018922  2.191895752 -0.158698309 -0.061729250  1.138663753  1.881391601 -1.540179811  0.843434532 -1.325316694 -1.297571850  1.128651283 -1.372025355  0.546929599  1.245849528 -1.728793501  1.703085406  1.245475797  0.623129310  1.856151690 -0.574053502  1.032067576 -0.472066962  0.642415991 -2.050476647  1.395004663  1.394063426 -0.974961105 -1.610557752  1.373400450 -0.599895765  1.910219834  0.971965040  0.496330685  0.547530270  1.697802212 -1.287508545 -2.180481652  0.053966955 -0.287380119  1.183598108 -0.750489977  1.695836170  0.462353217 -0.494534363  2.093242763  1.435219874 -0.204397318  1.654800788 0.0 0.0 2.2
M_CONSTR =   1.864854689 -0.200741777 -1.149791167 -1.253719304  1.802947886  0.132539904  1.342338601  1.630193877  0.616923823  1.993829875 -0.134359402 -0.920103244  0.532925078  1.303482865 -1.690243557 -0.277774704  2.170693752 -0.225676425  0.707119852 -1.183345920 -1.714547739 0.0 0.0 -2.2 -1.502146056 -0.790811082 -1.399348084 -0.589501130  0.879700584  1.928371152  1.740748878 -0.456719082  1.265385721 -0.429222584  1.773524585  1.228974581 -0.974348034  1.822840141  0.753591221 -0.752524927 -1.174239672  1.701430994  0.333526400 -1.196233107  1.815980863  1.972799781 -0.973647893 -0.008414484  0.701093172  1.944139106 -0.754182672  1.147645348 -1.873464134  0.114202857 -1.742956690 -0.193446550 -1.328412741 -1.955183535 -0.582070267  0.823681703  0.079291651  2.159979490  0.410123686 -1.422187249  1.632310956 -0.391081032 -0.619280958  0.232841802  2.098160096 -1.493652862  1.284467431 -0.979359253 -2.178612686  0.301310951 -0.053464726 -0.315191556 -0.767620909 -2.037501515 -0.831191070  0.954039074  1.799702990  2.044482451 -0.743508787 -0.327545708  1.117615382 -1.891530266 -0.114232703 -0.917208830  1.659682602 -1.115428896 -0.744207023 -1.580623811 -1.337080505  0.615502981  1.981815559 -0.730454085 -0.337948607 -1.933341622  0.993972290 -1.930697687  0.137692796 -1.045680226 -1.834733277 -1.066431676 -0.580066619 -0.325589069  2.149464273 -0.337335288 -2.004184718 -0.698261930 -0.579373707  0.102018922  2.191895752 -0.158698309 -0.061729250  1.138663753  1.881391601 -1.540179811  0.843434532 -1.325316694 -1.297571850  1.128651283 -1.372025355  0.546929599  1.245849528 -1.728793501  1.703085406  1.245475797  0.623129310  1.856151690 -0.574053502  1.032067576 -0.472066962  0.642415991 -2.050476647  1.395004663  1.394063426 -0.974961105 -1.610557752  1.373400450 -0.599895765  1.910219834  0.971965040  0.496330685  0.547530270  1.697802212 -1.287508545 -2.180481652  0.053966955 -0.287380119  1.183598108 -0.750489977  1.695836170  0.462353217 -0.494534363  2.093242763  1.435219874 -0.204397318  1.654800788 0.0 0.0 2.2

POSCAR

Code: Select all

Fe                                      
   2.88217724600000     
     2.9999999999999996    0.0000000000000000    0.0000000000000000
     0.0000000000000000    2.9999999999999996    0.0000000000000000
     0.0000000000000000    0.0000000000000000    2.9999999999999996
   Fe
    54
Direct
  0.9860468400000000  0.0028026461000000  0.0118210700000000
  0.1666859400000000  0.1719623600000000  0.1983007900000000
  0.9956921700000000  0.0048639051000000  0.3448443500000000
  0.1317164800000000  0.1757433900000000  0.4955137600000000
  0.9954173700000000  0.0163475320000000  0.7017351100000000
  0.1772642800000000  0.1775308100000000  0.8433664900000000
  0.0120009650000000  0.3520041200000000  0.9973527200000000
  0.1219689400000000  0.5177611500000000  0.1897939800000000
  0.0054166582000000  0.3674934700000000  0.3567073600000000
  0.1692745300000000  0.5227398500000000  0.5133517700000000
  0.9885609500000000  0.3409501200000000  0.6640033000000000
  0.1973256700000000  0.5076427700000000  0.8032960800000000
  0.1617944800000000  0.8418617200000000  0.8304033400000000
  0.1205069900000000  0.8113606700000000  0.2084901000000000
  0.9745487100000000  0.6667777200000000  0.3845765300000000
  0.1285749600000000  0.8814437000000001  0.5109172500000000
  0.0014021380000000  0.6779835400000001  0.6880106700000000
  0.3105586500000000  0.6566544600000001  0.0096919644000000
  0.3000999400000000  0.9590842800000000  0.0110966220000000
  0.4694907600000000  0.1340003100000000  0.1946271700000000
  0.2986801700000000  0.9631596500000000  0.3283213100000000
  0.4913137300000000  0.1522927300000000  0.4579276200000000
  0.3436519400000000  0.9822383000000000  0.6712824700000000
  0.4465574100000000  0.1556330200000000  0.8302858000000000
  0.3230902100000000  0.3294837200000000  0.0260829750000000
  0.4859989200000000  0.4946177800000000  0.1807730300000000
  0.3243592300000000  0.3428802400000000  0.3359797000000000
  0.5057039800000001  0.4908370400000000  0.5013683000000000
  0.3284562000000000  0.3280857800000000  0.6328640800000001
  0.4555089000000000  0.4799668800000000  0.8315551100000000
  0.4917742000000000  0.8171498800000000  0.8905169500000000
  0.4951630900000000  0.8271418100000000  0.1673391300000000
  0.3226651500000000  0.6799303900000000  0.3445322100000000
  0.4756078000000000  0.8533047499999999  0.4905958300000000
  0.3500704900000000  0.6796672800000000  0.6565813500000000
  0.6538828400000000  0.6670764000000000  0.6764742200000000
  0.6682441800000000  0.0163118540000000  0.0190812160000000
  0.8631379000000000  0.1987545300000000  0.2069313000000000
  0.6913397900000000  0.9936641400000000  0.3102518400000000
  0.8102247200000000  0.1793627900000000  0.4933452200000000
  0.6425805300000000  0.9810786200000000  0.6609502700000000
  0.8251388600000000  0.1699960300000000  0.8203202500000000
  0.6166217600000000  0.3223676200000000  0.9664706199999999
  0.8391128200000000  0.4758986000000000  0.1774813100000000
  0.6654967100000000  0.3598544400000000  0.3282454200000000
  0.8165590700000001  0.4985098700000000  0.5193451100000001
  0.6133424400000000  0.3275194500000000  0.6655213200000000
  0.7934843200000000  0.4942091800000000  0.8326700299999999
  0.6391521000000000  0.6222417000000000  0.0138320320000000
  0.8421109400000000  0.8165839600000000  0.1637538100000000
  0.6521445800000000  0.6854082200000000  0.3173361300000000
  0.8222716200000000  0.8778849200000000  0.5028997700000000
  0.8263392600000000  0.8230036200000000  0.8700096600000000
  0.9991998400000000  0.6268767200000001  0.9845072200000000

KPOINTS

Code: Select all

Automatic mesh 
0
M 
  3   3   3
  0.  0.  0.

#2 Post by **fabien_tran1** » Thu May 08, 2025 8:17 am

Hi,

This crash is due to a bug that we were not aware of. An array (CHTOT) was not updated on the CPU, and the fix is to add an "UPDATE SELF" (active only when I_CONSTRAINED_M=.TRUE.) at lines 451-453 in pot.F (for VASP.6.5.1) as follows:

Code: Select all

      DO ISP=1,WDES%NCDIJ
         CALL FFT_RC_SCALE(CHTOT(1,ISP),CHTOT(1,ISP),GRIDC)
         CALL SETUNB_COMPAT(CHTOT(1,ISP),GRIDC)
      ENDDO
      IF (M_CONSTRAINED()) THEN
!$ACC UPDATE SELF(CHTOT) IF(OFFLOAD_ON) WAIT(ACC_ASYNC_Q)
      ENDIF

Thank you very much for having reported the problem.

My Community

VASP OpenACC. ERROR FEXCP: supplied Exchange-correletion table is too small

VASP OpenACC. ERROR FEXCP: supplied Exchange-correletion table is too small

Re: VASP OpenACC. ERROR FEXCP: supplied Exchange-correletion table is too small