Note: All tests in this article were conducted using VASP; results may vary with other software. The actual test results show that the performance of a single 6985P-C (equipped with 12 sticks of 6400MHz memory) is comparable to that of a dual-socket 8581C (with a total of 16 sticks of 5600MHz memory). In terms of … Read more
The common method for calculating the electrostatic potential of molecules is using Gaussian software, but what many do not know is that VASP can also be used. The specific method is as follows: (1) Optimize the molecular structure; (2) Perform static calculations: Add parameters to the INCAR file to generate CHGCAR and LOCPOT (LCHARG = … Read more
Currently, supercomputing servers and individual servers are increasingly using the Ubuntu system, especially after the CentOS7 system, which is widely used, has stopped updating. When using the Windows system’s built-in subsystem for computational practice, the installation and acquisition of Ubuntu are more convenient and straightforward. Installing VASP in the initial environment of Ubuntu requires configuring … Read more