search

issp-center-dev / mVMC

A numerical solver package for a wide range of quantum lattice models based on many-variable Variational Monte Carlo method
http://www.pasums.issp.u-tokyo.ac.jp/mvmc/en/
GNU General Public License v3.0
59 stars 19 forks source link

Progress stuck in expert mode #70

Open hz-xiaxz opened 1 week ago

hz-xiaxz commented 1 week ago

Hi All, I'm trying to learn mVMC and use expert mode for my own research. When I edited all the files needed and simply run

(base) ➜  KagomeDSL mpiexec -np 8 vmc.out -e namelist.def

Then I encountered outputs

Start: Read *def files.
  Read File namelist.def .
Start: Read ModPara File .
End: Read ModPara File .
  Read File 'modpara.def' for ModPara.
  Read File 'locspn.def' for LocSpin.
  Read File 'trans.def' for Trans.
  Read File 'coulombinter.def' for CoulombInter.
  Read File 'hund.def' for Hund.
  Read File 'exchange.def' for Exchange.
  Read File 'gutzwilleridx.def' for Gutzwiller.
  Read File 'orbitalidx.def' for Orbital.
  Read File 'ingutzwiller.def' for InGutzwiller.
  Read File 'inorbital.def' for InOrbital.
  Read File 'greenone.def' for OneBodyG.
  Read File 'greentwo.def' for TwoBodyG.
End  : Read *def files.
Start: Read parameters from *def files.
     locspn.def
     trans.def
     coulombinter.def
     hund.def
     exchange.def
     gutzwilleridx.def
     orbitalidx.def

Unfortunately the outputs stuck for more than 10 minutes, I guess this is not the usual speed for reading files.

I've installed mVMC correctly in a Ubuntu system and all the tests pass well. So I guess there is some problem in my input files. If there are errors, where can I find the error reports and modify them? Thanks a lot!

hz-xiaxz commented 6 days ago

After changing a little bit the file, it runs, but I found a segment fault error without any message:


(base) ➜  KagomeDSL vmc.out -e namelist.def
Start: Read *def files.
  Read File namelist.def .
Start: Read ModPara File .
End: Read ModPara File .
  Read File 'modpara.def' for ModPara.
  Read File 'locspn.def' for LocSpin.
  Read File 'trans.def' for Trans.
  Read File 'coulombinter.def' for CoulombInter.
  Read File 'hund.def' for Hund.
  Read File 'exchange.def' for Exchange.
  Read File 'gutzwilleridx.def' for Gutzwiller.
  Read File 'orbitalidx.def' for Orbital.
  Read File 'ingutzwiller.def' for InGutzwiller.
  Read File 'inorbital.def' for InOrbital.
  Read File 'greenone.def' for OneBodyG.
  Read File 'greentwo.def' for TwoBodyG.
End  : Read *def files.
Start: Read parameters from *def files.
     locspn.def
     trans.def
     coulombinter.def
     hund.def
     exchange.def
     gutzwilleridx.def
     orbitalidx.def
     ingutzwiller.def
     inorbital.def
     greenone.def
     greentwo.def
finish reading parameters.
End  : Read parameters from *def files.
Start: Set memories.
End  : Set memories.
Start: Initialize parameters.
Read InGutzwiller File. 
Read InOrbital/InOrbitalAntiParallel File. 
End  : Initialize parameters.
Start: Initialize variables for quantum projection.
End  : Initialize variables for quantum projection.
Start: Optimize VMC parameters.
Progress of Optimization: 0 %.
[1]    17922 segmentation fault (core dumped)  vmc.out -e namelist.def

Any idea to track this error?

hz-xiaxz commented 6 days ago

It seems like I missed out the TranSym.def file...

k-ido commented 6 days ago

In mVMC, "ModPara" , "LocSpin", "Orbital" and "TransSym" should be specified as the input files, but error handling for TransSym seems to be incorrect. We will modify this issue in the future release.