[QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors

[Paolo Giannozzi]

You get the message when the calculation starts, after initialization, 
after a few scf steps, after a few optimization steps, ... ?

Paolo

On 28/10/2022 14:45, Xin Jin wrote:
> 	
> You don't often get email from xin.tlg.jin at outlook.com. Learn why this 
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> 	
> 
> Dear Quantum Espresso Forum,
> 
> I encountered a problem related to the parallel computing using QE7.1 
> for vc-relax.
> 
> I was trying to perform a vc-relax for a 3*3*3 BCC tungsten super cell. 
> The code works fine for non-parallel computing, also works fine for 
> parallel computing if the number of processors is smaller than 10.
> 
> However, if the number of processors is larger than 10, I will get 
> following MPI error:
> /*** An error occurred in MPI_Comm_free//
> //*** reported by process [3585895498,2]//
> //*** on communicator MPI_COMM_WORLD//
> //*** MPI_ERR_COMM: invalid communicator//
> //*** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort,//
> //***    and potentially your MPI job)/
> 
> For parallel computing, I am using /OpenMPI/3.1.4-gcccuda/. (In 
> addition, it seems that If I use OpenMPI V4, the simulation speed will 
> be much slower than that of V3.)
> 
> Another thing is that, if I decrease the size of the supper cell, for 
> example to 2*2*2, then there is no problem in the parallel computing 
> even if I use more than 30 processors.
> 
> Could you help me look at this problem, please?
> 
> The input for QE can be found below.
> 
> Thank you in advance!
> 
> Xin Jin
> 
> /&control//
> //
> //    calculation='vc-relax' //
> //    restart_mode='from_scratch', //
> //    prefix='W_relax', //
> //    pseudo_dir="../../PP_files",//
> //    outdir='./'//
> //
> // ///
> ////
> //
> // &system//
> //    ibrav= 0, //
> //    celldm(1)=5.972,//
> //    nat=  54, //
> //    ntyp= 1,//
> //    ecutwfc = 50,//
> //    ecutrho = 500,//
> //    occupations='smearing', smearing='mp', degauss=0.06//
> // ///
> //
> // &electrons//
> //    diagonalization='david',//
> //    conv_thr =  1.0d-8,//
> //    mixing_beta = 0.5,//
> // ///
> ////
> // &ions//
> // ///
> //
> // &cell//
> //    press = 0.0,//
> // ///
> ////
> //ATOMIC_SPECIES//
> // W  183.84 W.pbe-spn-kjpaw_psl.1.0.0.UPF//
> ////
> //CELL_PARAMETERS {alat}//
> //   3.0  0.0  0.0//
> //   0.0  3.0  0.0//
> //   0.0  0.0  3.0 //
> ////
> //ATOMIC_POSITIONS {alat}//
> //W 0.00000 0.00000 0.00000//
> //W 0.50000 0.50000 0.50000//
> //W 1.00000 0.00000 0.00000//
> //W 1.50000 0.50000 0.50000//
> //W 2.00000 0.00000 0.00000//
> //W 2.50000 0.50000 0.50000//
> //W 0.00000 1.00000 0.00000//
> //W 0.50000 1.50000 0.50000//
> //W 1.00000 1.00000 0.00000//
> //W 1.50000 1.50000 0.50000//
> //W 2.00000 1.00000 0.00000//
> //W 2.50000 1.50000 0.50000//
> //W 0.00000 2.00000 0.00000//
> //W 0.50000 2.50000 0.50000//
> //W 1.00000 2.00000 0.00000//
> //W 1.50000 2.50000 0.50000//
> //W 2.00000 2.00000 0.00000//
> //W 2.50000 2.50000 0.50000//
> //W 0.00000 0.00000 1.00000//
> //W 0.50000 0.50000 1.50000//
> //W 1.00000 0.00000 1.00000//
> //W 1.50000 0.50000 1.50000//
> //W 2.00000 0.00000 1.00000//
> //W 2.50000 0.50000 1.50000//
> //W 0.00000 1.00000 1.00000//
> //W 0.50000 1.50000 1.50000//
> //W 1.00000 1.00000 1.00000//
> //W 1.50000 1.50000 1.50000//
> //W 2.00000 1.00000 1.00000//
> //W 2.50000 1.50000 1.50000//
> //W 0.00000 2.00000 1.00000//
> //W 0.50000 2.50000 1.50000//
> //W 1.00000 2.00000 1.00000//
> //W 1.50000 2.50000 1.50000//
> //W 2.00000 2.00000 1.00000//
> //W 2.50000 2.50000 1.50000//
> //W 0.00000 0.00000 2.00000//
> //W 0.50000 0.50000 2.50000//
> //W 1.00000 0.00000 2.00000//
> //W 1.50000 0.50000 2.50000//
> //W 2.00000 0.00000 2.00000//
> //W 2.50000 0.50000 2.50000//
> //W 0.00000 1.00000 2.00000//
> //W 0.50000 1.50000 2.50000//
> //W 1.00000 1.00000 2.00000//
> //W 1.50000 1.50000 2.50000//
> //W 2.00000 1.00000 2.00000//
> //W 2.50000 1.50000 2.50000//
> //W 0.00000 2.00000 2.00000//
> //W 0.50000 2.50000 2.50000//
> //W 1.00000 2.00000 2.00000//
> //W 1.50000 2.50000 2.50000//
> //W 2.00000 2.00000 2.00000//
> //W 2.50000 2.50000 2.50000//
> //
> //K_POINTS {automatic}//
> //4 4 4 0 0 0//
> /
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216