Failed in tutorial
Posted: Mon Jul 17, 2023 3:06 am
Hello.
I am a very beginner of VASP. I have just examined VASP by the tutorial. The first subject of the tutorial is calculation of oxygen atom and molecule, where I encountered an execution error. For the Oatom and Oatomspinlowsym, calculations were completed with the expected results. However, for Oatomspin and Odimer, calculations were broken just after entering the main loop of SCF calculation, leaving the output in stdout
entering main loop
N E dE d eps ncg rms rms(c)
The file stderr reported that a segmentation error occurred. I have no idea for solving this error. Could someone help me? Our VASP code (5.4.4.p12) is running on a RHE system. The source code was complied by mpiifort (2021 version but I do not know which version of 2021 was used). The batch system is SLURM.
I am a very beginner of VASP. I have just examined VASP by the tutorial. The first subject of the tutorial is calculation of oxygen atom and molecule, where I encountered an execution error. For the Oatom and Oatomspinlowsym, calculations were completed with the expected results. However, for Oatomspin and Odimer, calculations were broken just after entering the main loop of SCF calculation, leaving the output in stdout
entering main loop
N E dE d eps ncg rms rms(c)
The file stderr reported that a segmentation error occurred. I have no idea for solving this error. Could someone help me? Our VASP code (5.4.4.p12) is running on a RHE system. The source code was complied by mpiifort (2021 version but I do not know which version of 2021 was used). The batch system is SLURM.