Dear Wien2k users! I’m investigating a 54 tungsten atoms supercell (3x3x3), with 1 helium atom (primitive cell) at different interstitial sites. I tried a parallel job with 8 cores, which worked for me in the past for another case in the same system.
In *.machines file I used the following: 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost granularity:1 extrafine:1 omp_global:8 omp_lapw1:1 omp_lapw2:1 I got error at the first cycle. The lapw1.error file showed: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Mon 18 Sep 23:22:37 IDT 2023 ** check ERROR FILES! Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Out of 8 cores (lapw1_1 to lapw1_8), 4 showed error: lapw1_1.error lapw1_3.error lapw1_4.error lapw1_6.error All showed: Error in LAPW1 I’m using WIEN2k_23.2 on a computer built with i7-10700 processor @ 2.90GHz (8 cores; 16 Threads), 32 GB memory and 500 GB SSD. Best regards, Victor
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