I get “Fatal error in PMPI_Alltoallv: Other MPI error, error stack:”. I don’t know what it means even after scouring Google for answers. So, I am going to recompile VASP using OpenMPI compiler mpif90 instead of the Intel provided one. Modify PATH to 1st have...
pts/qe Quantum ESPRESSO Processorpts/qmcpack QMCPACK Processorpts/qmlbench Qmlbench Systempts/quadray QuadRay Processorpts/quantlib QuantLib Processorpts/rabbitmq RabbitMQ Systempts/radiance Radiance Benchmark Processorpts/ramspeed RAMspeed SMP Memorypts/rav1e rav1e Processorpts/rays1bench rays1bench ...
In other contexts, optimization of time-dependent protocols driving a system from an initial to a final state has been investigated, for instance, to find shortcuts to adiabaticity in quantum systems50,51, to engineer swift equilibration of Brownian particles52 and AFM tips53, etc. Finding the...
we perform first-principles calculations to determine the spin relaxation time (T1) and ensemble spin dephasing time ([Math Processing Error]T2∗) in a prototype halide perovskite, CsPbBr3. To accurately
Quantum Espresso NAMD (this is still private until I get permission to make it public) Also, expect to soon see a benchmark post looking at AVX512 performance on the surprisingly good AMD Ryzen 7950x! Further posts in this series will appear onthe Puget S...
to find shortcuts to adiabaticity in quantum systems50,51, to engineer swift equilibration of Brownian particles52and AFM tips53, etc. Finding the voltage sweeps providing the shortest charging times is of obvious practical importance to supercapacitors. Finding optimal discharging sweeps, which we al...
Quantum Espresso NAMD (this is still private until I get permission to make it public) Also, expect to soon see a benchmark post looking at AVX512 performance on the surprisingly good AMD Ryzen 7950x! Further posts in this series will appear onthe Puget Systems HPC-blog ...
To calculate the three-phonon scattering rates, we use the thirdorder_vasp.py code34 in conjunction with VASP and almaBTE35. The calculation of the four-phonon scattering rates are expensive. Moreover, our home-grown four-phonon code is currently set up to work only with the Quantum Espresso...
To convert energy into eV, USPEX uses the factors 1 Ry = 13.6056923 eV for Quantum Espresso and 1 Ha = 27.211385 eV for CP2K. To assess the similitude between the best USPEX structures and the references (experimental structures optimized as in Section B), we compared the lattice parameters...