August 2023 Archives by date

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Starting: Tue Aug 1 02:43:58 UTC 2023
Ending: Thu Aug 31 19:47:04 UTC 2023
Messages: 56

• [CP2K-user] [CP2K:19163] Re: Compile CP2K with CUDA support   Xiaoli Yan
• [CP2K-user] [CP2K:19164] regarding cp2k error CP2K requires molecules to be contiguous and we have detected a non contiguous one   Anmol
• [CP2K-user] [CP2K:19165] Re: regarding cp2k error CP2K requires molecules to be contiguous and we have detected a non contiguous one   Matt Watkins
• [CP2K-user] [CP2K:19166] Re: Compile CP2K with CUDA support   filipe.t... at gmail.com
• [CP2K-user] [CP2K:19167] Re: Souce to Learn Classical MD Simulation   Sucharita Giri
• [CP2K-user] [CP2K:19167] Re: GEMC module does not keep stable liquid and vapor phases for water   'sing... at umn.edu' via cp2k
• [CP2K-user] [CP2K:19169] Re: GEMC module does not keep stable liquid and vapor phases for water   Vyacheslav Bryantsev
• [CP2K-user] [CP2K:19169] CP2k result correctness check for H2O-256, H2O-dft-ls.NREP4 benchmark dataset   Akash Mishra
• [CP2K-user] [CP2K:19170] CP2k result correctness check for H2O-256, H2O-dft-ls.NREP4 benchmark dataset   Krack Matthias
• [CP2K-user] [CP2K:19172] How to recalculate the total energies from KS eigenvalues   Ruihao Bi
• [CP2K-user] [CP2K:19173] using .cif   Teodora Kirova
• [CP2K-user] [CP2K:19173] using .cif   captain mus
• [CP2K-user] [CP2K:19174] using .cif   Jürg Hutter
• [CP2K-user] [CP2K:19175] using .cif   Teodora Kirova
• [CP2K-user] [CP2K:19177] 2D Ewald summation in CP2K   Vyacheslav Bryantsev
• [CP2K-user] [CP2K:19177] 2D Ewald summation in CP2K   Jürg Hutter
• [CP2K-user] [CP2K:19179] 2D Ewald summation in CP2K   Vyacheslav Bryantsev
• [CP2K-user] [CP2K:19179] using .cif   Teodora Kirova
• [CP2K-user] [CP2K:19180] using .cif   captain mus
• [CP2K-user] [CP2K:19181] CP2k result correctness check for H2O-256, H2O-dft-ls.NREP4 benchmark dataset   Akash Mishra
• [CP2K-user] [CP2K:19182] Transition state optimization with Dimer Method   Alex Brown
• [CP2K-user] [CP2K:19182] Transition state optimization with Dimer Method   luca bellucci
• [CP2K-user] [CP2K:19184] Transition state optimization with Dimer Method   Alex Brown
• [CP2K-user] [CP2K:19184] Transition state optimization with Dimer Method   luca bellucci
• [CP2K-user] [CP2K:19186] Installing CP2K on NVIDIA RTX A5000 GPU   WINSTON GEE
• [CP2K-user] [CP2K:19187] Transition state optimization with Dimer Method   Alex Brown
• [CP2K-user] [CP2K:19188] SCF convergence issus ( Interlayer ion insertion calculation of layered MnO2)   dockery liu
• [CP2K-user] [CP2K:19189] Re: SCF convergence issus ( Interlayer ion insertion calculation of layered MnO2)   dockery liu
• [CP2K-user] [CP2K:19190] Generating html documentation   Ely
• [CP2K-user] [CP2K:19191] Error using cp2k/cp2k docker image   Ely
• [CP2K-user] [CP2K:19192] Re: Generating html documentation   Ole Schütt
• [CP2K-user] [CP2K:19193] Re: Leading Blanks in <dipole.traj>   Aishwarya Sudhama
• [CP2K-user] [CP2K:19193] Re: Leading Blanks in <dipole.traj>   Krack Matthias
• [CP2K-user] [CP2K:19194] Error using cp2k/cp2k docker image   Krack Matthias
• [CP2K-user] [CP2K:19196] Postdoc opportunity   Q Guan
• [CP2K-user] [CP2K:19197] Error during libint instalation using toolchain script   Никита Демидов
• [CP2K-user] [CP2K:19198] density-dependent energy correction (DFT-dDsC) dispersion models in CP2K   Vyacheslav Bryantsev
• [CP2K-user] [CP2K:19199] CP2K combined with Newton-X runs non-adiabatic dynamics   Zac Smith
• [CP2K-user] [CP2K:19199] CP2K combined with Newton-X runs non-adiabatic dynamics   Anna Hehn
• [CP2K-user] [CP2K:19201] Problem with small molecule MM   Anirban
• [CP2K-user] [CP2K:19202] Question on TRPMD   awer... at gmail.com
• [CP2K-user] [CP2K:19202] density-dependent energy correction (DFT-dDsC) dispersion models in CP2K   Jürg Hutter
• [CP2K-user] [CP2K:19204] Non-Periodic system WARNINGS.   Rabu Changmai
• [CP2K-user] [CP2K:19205] Signal 11 segmentation fault met with popt   zhang tommy
• [CP2K-user] [CP2K:19205] Signal 11 segmentation fault met with popt in cp2k-8.2   zhang tommy
• [CP2K-user] [CP2K:19206] Re: Non-Periodic system WARNINGS.   Matt Watkins
• [CP2K-user] [CP2K:19207] Re: Aimd Simulation Error   Vahiya Mitanshu
• [CP2K-user] [CP2K:19208] Problem with the calculation of the CUBE file and Wannier Centres using the ROKS method?   Ilya Fedorov
• [CP2K-user] [CP2K:19209] Minima hopping problems   Dobromir A Kalchevski
• [CP2K-user] [CP2K:19210] Total force calculated by cp2k is not zero   Junbo Lu
• [CP2K-user] [CP2K:19211] Re: Total force calculated by cp2k is not zero   Marcella Iannuzzi
• [CP2K-user] [CP2K:19212] Re: Signal 11 segmentation fault met with popt in cp2k-8.2   zhang tommy
• [CP2K-user] [CP2K:19213] CP2K error when using PLUMED to run slow growth   'zhb' via cp2k
• [CP2K-user] [CP2K:19214] How to perform metadynamic post-processing   Yuqi wang
• [CP2K-user] [CP2K:19215] CP2K tutorials for metals   Lakshmi Anil
• [CP2K-user] [CP2K:19216] Weird bond stretches and atom displacement during QMMMMD run on metalloenzyme   Parth Rathee

Last message date: Thu Aug 31 19:47:04 UTC 2023
Archived on: Thu Aug 31 19:47:11 UTC 2023

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