I did GW calculations for each qpoints and tried to merge ndb.QP files using ypp. For 6x6x3, 8x8x4 grids it worked well, but as I increase the density of grid (10x10x5), it failed as below. Could you help me solving this problem ...? I tried two different version (compiled with intel fortran and gfortran) but both failed. I appreciate your help in advance !
Best,
Woncheol
Code: Select all
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`--" `-- --"`-- --"`-----" `-----"
<---> [01] CPU structure, Files & I/O Directories
<---> [02] Y(ambo) P(ost)/(re) P(rocessor)
<---> [03] Core DB
<---> :: Electrons : 36.00000
<---> :: Temperature [ev]: 0.000000
<---> :: Lattice factors [a.u.]: 8.61337 7.45940 13.20163
<---> :: K points : 58
<---> :: Bands : 500
<---> :: Symmetries : 12
<---> :: RL vectors : 453025
<---> [04] K-point grid
<---> :: Q-points (IBZ): 58
<---> :: X K-points (IBZ): 58
<---> [05] CORE Variables Setup
<---> [05.01] Unit cells
<---> [05.02] Symmetries
<---> [05.03] RL shells
<---> [05.04] K-grid lattice
<---> Grid dimensions : 10 10 5
<---> [05.05] Energies [ev] & Occupations
<---> [05.06] QP databases mergering
<---> -----------------------------
<---> [DB #1]+ 1.000000 x E < 500_15/q1/ndb.QP
<---> -----------------------------
<---> [DB #1] GW solver : Newton
<---> [DB #1] == PPA-GN GW ==
<---> [DB #1]
<---> [DB #1] PPA imaginary pt [ev]: 27.21138
<---> [DB #1] GW SC iterations :0
<---> [DB #1] dS/dw steps : 2
<---> [DB #1] dS/dw step [ev]: 0.10000
<---> [DB #1] X G`s [used]: 869
<---> [DB #1] X G`s [disk]: 869
<---> [DB #1] X bands : 1 500
<---> [DB #1] X poles [o/o]: 100.0000
<---> [DB #1] X e/h E range [ev]:-1.000000 -1.000000
<---> [DB #1] X xc-Kernel : none
<---> [DB #1] X BZ energy Double Grid: no
<---> [DB #1] X BZ Double Grid points:0
<---> [DB #1] Sc/G bands : 1 500
<---> [DB #1] Sc/G damping [ev]: 0.10000
<---> [DB #1] Sc bands terminator : no
<---> [DB #1] Sx RL components : 453025
<---> [DB #1]
<---> [DB #1] QP @ K 1 - 1 : b 27 - 44
<---> -----------------------------
<---> [DB #2]+ 1.000000 x E < 500_15/q2/ndb.QP
<---> -----------------------------
<---> [DB #2] GW solver : Newton
<---> [DB #2] == PPA-GN GW ==
<---> [DB #2]
<---> [DB #2] PPA imaginary pt [ev]: 27.21138
<---> [DB #2] GW SC iterations :0
<---> [DB #2] dS/dw steps : 2
<---> [DB #2] dS/dw step [ev]: 0.10000
<---> [DB #2] X G`s [used]: 869
<---> [DB #2] X G`s [disk]: 869
<---> [DB #2] X bands : 1 500
<---> [DB #2] X poles [o/o]: 100.0000
<---> [DB #2] X e/h E range [ev]:-1.000000 -1.000000
<---> [DB #2] X xc-Kernel : none
<---> [DB #2] X BZ energy Double Grid: no
<---> [DB #2] X BZ Double Grid points:0
<---> [DB #2] Sc/G bands : 1 500
<---> [DB #2] Sc/G damping [ev]: 0.10000
<---> [DB #2] Sc bands terminator : no
<---> [DB #2] Sx RL components : 453025
<---> [DB #2]
<---> [DB #2] QP @ K 2 - 2 : b 27 - 44
<---> -----------------------------
<---> Merging...detected 1 family(ies) of QP databases...*** Error in `/global/homes/w/woncheol/yambo-4.5.2/bin/ypp': free(): invalid next size (fast): 0x0000000004e1d3e0 ***
[cori11:46046] *** Process received signal ***
[cori11:46046] Signal: Aborted (6)
[cori11:46046] Signal code: (-6)
[cori11:46046] [ 0] /lib64/libpthread.so.0(+0x132d0)[0x2aaaad09e2d0]
[cori11:46046] [ 1] /lib64/libc.so.6(gsignal+0x110)[0x2aaaad2e3520]
[cori11:46046] [ 2] /lib64/libc.so.6(abort+0x151)[0x2aaaad2e4b01]
[cori11:46046] [ 3] /lib64/libc.so.6(+0x7c957)[0x2aaaad326957]
[cori11:46046] [ 4] /lib64/libc.so.6(+0x83173)[0x2aaaad32d173]
[cori11:46046] [ 5] /lib64/libc.so.6(+0x84a79)[0x2aaaad32ea79]
[cori11:46046] [ 6] /global/homes/w/woncheol/yambo-4.5.2/bin/ypp[0x594b0f]
[cori11:46046] [ 7] /global/homes/w/woncheol/yambo-4.5.2/bin/ypp[0x4a26ec]
[cori11:46046] [ 8] /global/homes/w/woncheol/yambo-4.5.2/bin/ypp[0x49f331]
[cori11:46046] [ 9] /global/homes/w/woncheol/yambo-4.5.2/bin/ypp[0x477309]
[cori11:46046] [10] /global/homes/w/woncheol/yambo-4.5.2/bin/ypp[0x409036]
[cori11:46046] [11] /global/homes/w/woncheol/yambo-4.5.2/bin/ypp[0x405633]
[cori11:46046] [12] /lib64/libc.so.6(__libc_start_main+0xea)[0x2aaaad2ce34a]
[cori11:46046] [13] /global/homes/w/woncheol/yambo-4.5.2/bin/ypp[0x405d9a]
[cori11:46046] *** End of error message ***
Aborted