[DFTB-Plus-User] DFTB+ 20.1 memory leakage

[NaOH]

Dear DFTB+ developers/users,
I'm experiencing the same memory leakage problem during MD runs in DFTB+ 20.1 as previous thread "DFTB+ 19.1 memory leakage"(quoted below).
The code is compiled using Intel MPI/MKL without ELSI or ELPA. I do NVT simulation with OMP_NUM_THREADS=1. The system consists of  Au C H S O atoms. The memory grows gradually as MD steps increases. After several ten thousand steps the program crashes with the same error below. On contrary, non-MPI version is without memory problems. 
I do not see the exact system in the previous thread(114 C atoms and 10 H atoms), but it is quite different from this system (Au C H S O). So I think the problem may not be related to the system but could be MPI-related. 
Could someone resolve this issue? 
Thank you very much!




"
> I am experiencing memory leakage when doing molecular dynamics runs with
> DFTB+ on my machine. > My system configuration is: > >   *   Ubuntu 18.04 LTS >   *   Intel Xeon CPU >   *   256 GB RAM > > I compiled DFTB+ with the ELSI library and have this issue with the ELPA > solver. However, I also experience the memory leakage when using the QR > solver. > The system I'm simulating consists of 114 C atoms and 10 H atoms (nothing > too wild here, no spin polarization). > > After setting up my starting structure I do a NVE simulation (see attached > input file), starting with 'mpiexec -np 24 dftb+'. I set OMP_NUM_THREADS=1 > for the ELPA solver. > I have logged my memory and it shows an exponential growth of memory > usage, until after ~ 77.000 MD steps my complete 256 GB RAM are full and > the simulation crashes with an MPI error > > > =================================================================================== > =   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES > =   RANK 0 PID 19101 RUNNING AT xxxxxxxx > =   KILLED BY SIGNAL: 9 (Killed) > > =================================================================================== > > Has anyone experienced the same problems or could help me resolve this > issue? > Thanks in advance > > > Best regards, > Paul Schwarz"

Best regards


Jian Shao


 
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