[Q-e-developers] Possibility of a bug in QE

[hitak at sas.upenn.edu]

Dear Quantum expresso developers,

I am compiling espresso-4.2.1 using cray compilers with optimization flags.

I got error and the reply is "The number of arguments do not match." in
Multigrid/cgmgd.f.

I pasted the part of the file,from 128 to 141 lines, below.

      call cgmg(nxf,nyf,nzf,x,iz,w0,w1,w2,w3,
     2   istop,itmax,iters,ierror,nlev,level,nlev_real,mgsolv,
     3   iok,iinfo,epsiln,errtol,omega,nu1,nu2,mgsmoo,
     4   w4,w5,w6,
     5   ipc,rpc,pc,ac,cc,fc,tru)
c*
c*    *** return and end ***
      return
      end
      subroutine cgmg(nx,ny,nz,x,iz,w0,w1,w2,w3,
     2   istop,itmax,iters,ierror,nlev,ilev,nlev_real,mgsolv,
     3   iok,iinfo,epsiln,errtol,omega,nu1,nu2,mgsmoo,
     4   rr,zz,pp,
     5   ipc,rpc,pc,ac,cc,fc,tru,whichbc)




>From my experience with my own code, it might cause critical error when I run a
job even if I could compile it with another compilers.
I expect that I just add whichbc to arguments in cgmg when QE calls it.
I am not 100%, though, because QE is too complicated and a tiny change will
affect on another part of calculations.

Could you please fix this problem?

Best regards,

Hiroyuki Takenaka