HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.5000000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 6.0000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E+00
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 4
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 27
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 973
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1492589796730
HFX_MEM_INFO| Number of sph. ERI's calculated: 1180851126208
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1180851126208
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 891545
HFX_MEM_INFO| Whereof max-vals [MiB]: 30785
HFX_MEM_INFO| Total compression factor ERI's RAM: 10.11
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 372
HFX_MEM_INFO| Size of buffers [MiB]: 78
HFX_MEM_INFO| Number of periodic image cells considered: 27
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 12886
For KCl:
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.5000000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 6.0000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 4
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 27
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1489
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 986338569460
HFX_MEM_INFO| Number of sph. ERI's calculated: 678423895453
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 500193908814
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 178229986639
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 608162
HFX_MEM_INFO| Whereof max-vals [MiB]: 6047
HFX_MEM_INFO| Total compression factor ERI's RAM: 6.27
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 396
HFX_MEM_INFO| Size of buffers [MiB]: 90
HFX_MEM_INFO| Number of periodic image cells considered: 27
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 9582
I would appreciate it if someone could help me to point out why LiCl is running much slower KCl.
Best,
Hung
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