Hi everyone,
My JOB has encountered Segmentation fault frequently recently.
I'm pretty sure there is enough ram during the calculation,
When doing SCF operation, the first few steps can be calculated stably, but it will stop when calculating the Calculating Density Matrix at a certain step.
The log file look like this at the end:
+------------------------------------------------------------------------------+
| Total Density Report DM DD dQ |
+------------------------------------------------------------------------------+
| Left Electrode Extension 64.85281 -25.14719 -25.14719 |
| Right Electrode Extension 64.42974 -25.57026 -25.57026 |
| Central Region 1532.77422 -33.22578 -33.22578 |
+------------------------------------------------------------------------------+
| 15 E = -509.293 dE = 2.042577e+00 dH = 4.867394e-01 |
+------------------------------------------------------------------------------+
|--------------------------------------------------|
Calculating Density Matrix : ===========================
mobaxterm will display:
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 58 PID 27109 RUNNING AT 512.lab.nycu.edu.tw
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 59 PID 27123 RUNNING AT 512.lab.nycu.edu.tw
= KILLED BY SIGNAL: 11 (Segmentation fault)
===================================================================================
My ATK version is 2023.12-sp1 and operating system is CentOS 8
I only calculate the system of 240 atoms-noncollinear-FHI-DZP basis
I want to know how to solve the problem, or why the problem occurs.
Thanks!
