Doesn't happen to me
Paolo
On 31/10/2022 07:46, Xin Jin wrote:
Hello Paolo,
I think the problem happens before the start of the iteration of
self-consistent calculation.
The last output from .out file before the crash is like this:
"Smooth grid: 274793 G-vectors FFT dimensions: ( 81, 81, 81)"
"Estimated max dynamical RAM per process > 594.72 MB"
"Estimated total dynamical RAM > 9.29 GB"
"Initial potential from superposition of free atoms"
"starting charge 755.9699, renormalised to 756.0000"
"Starting wfcs are 702 randomized atomic wfcs"
Thank you.
Best regards,
Xin
On 30/10/2022 09:23, Paolo Giannozzi wrote:
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....@outlook.com. Learn why
this is important <https://aka.ms/LearnAboutSenderIdentification>
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
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The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
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and economic cooperation amongst peoples
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users mailing list users@lists.quantum-espresso.org
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