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DCU OOM in INIT BASIS and SCF #4158

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pxlxingliang opened this issue May 13, 2024 · 2 comments · May be fixed by #4047
Open
16 tasks

DCU OOM in INIT BASIS and SCF #4158

pxlxingliang opened this issue May 13, 2024 · 2 comments · May be fixed by #4047
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High Priority Bugs which needs to be fixed ASAP.

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@pxlxingliang
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pxlxingliang commented May 13, 2024

Describe the bug

Below DCU jobs have the OOM error:

060 063 102 103 104 105 107 108 117 118 119 120 raise the OOM error in INIT BASIS

 Make real space PAO into reciprocal space.
       max mesh points in Pseudopotential = 1001
     dq(describe PAO in reciprocal space) = 0.01
                                    max q = 1204

 number of pseudo atomic orbitals for K is 3

 Warning_Memory_Consuming allocated:  PW_B_K::ig2ixyz 9.77457046509 MB

061 062 raise OOM error after INIT SCF

 Make real space PAO into reciprocal space.
       max mesh points in Pseudopotential = 1001
     dq(describe PAO in reciprocal space) = 0.01
                                    max q = 1204

 number of pseudo atomic orbitals for K is 3

 Warning_Memory_Consuming allocated:  PW_B_K::ig2ixyz 9.42510223389 MB
 DONE : INIT BASIS Time : 33.164693522 (SEC)


 -------------------------------------------
 SELF-CONSISTENT
 -------------------------------------------
                                 init_chg = atomic
 DONE : INIT SCF Time : 124.07 (SEC)

oom (2).zip

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@pxlxingliang
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Use commit f5c7cb1, I rerun these examples.
Except for 60-63, other examples can run successfully.
60-63 also raise the OOM after INIT SCF

@WHUweiqingzhou WHUweiqingzhou added the High Priority Bugs which needs to be fixed ASAP. label May 13, 2024
@WHUweiqingzhou
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@dyzheng, could you have a look?

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