GW0 with NCORE
Posted: Thu Aug 27, 2015 1:47 am
I have found that you can do a single-shot GW0 calculation with NCORE set (e.g. to the number of cores per node), if you are using a 1x1x1 k-point grid; however, the VASP documentation states that NCORE must be set to 1 (default). Are the calculations being done correctly in this case? I have tried doing the calculation with NCORE=1 to compare the results but I run out of memory. My system is relatively large: 75 atoms, 258 electrons, cubic cell a=b=c=~15A. What I find a little odd is that the calculation with NCORE=16 (number of cores per node) and using 24 nodes, the calculation only takes about 15-20 minutes. So it seems strange that I can't do the calculation with NCORE=1 even if I use more nodes (I've tried 48 nodes and even tried reducing the number of cores per node to 4)? I suppose the answer has something to do with not having enough memory to do 1 frequencies per core. FYI, my computer system has 64GB per node (4GB per core).
Error when NCORE=1:
Thanks for any help
Error when NCORE=1:
Code: Select all
energies w=
0.00 0.00 0.26 0.00 0.52 0.00 0.77 0.00 1.03 0.00
1.28 0.00 1.53 0.00 1.77 0.00 2.01 0.00 2.25 0.00
2.48 0.00 2.71 0.00 2.93 0.00 3.16 0.00 3.38 0.00
3.59 0.00 3.81 0.00 4.03 0.00 4.24 0.00 4.46 0.00
4.67 0.00 4.89 0.00 5.11 0.00 5.34 0.00 5.57 0.00
5.80 0.00 6.04 0.00 6.30 0.00 6.56 0.00 6.83 0.00
7.11 0.00 7.42 0.00 7.74 0.00 8.08 0.00 8.45 0.00
8.85 0.00 9.28 0.00 9.76 0.00 10.29 0.00 10.88 0.00
11.55 0.00 12.31 0.00 13.19 0.00 14.21 0.00 15.43 0.00
16.89 0.00 18.70 0.00 20.98 0.00 23.96 0.00 27.99 0.00
responsefunction array rank= 40704
LDA part: xc-table for Pade appr. of Perdew
allocating 1 responsefunctions rank= 40704
shmem allocating 1 responsefunctions rank= 40704
response function shared by NCSHMEM nodes 1
Doing 1 frequencies on each core in blocks of 1
NQ= 1 0.0000 0.0000 0.0000,
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp_std 00000000017DBE69 Unknown Unknown Unknown
vasp_std 00000000017DA73E Unknown Unknown Unknown
vasp_std 0000000001788112 Unknown Unknown Unknown
vasp_std 00000000017351F3 Unknown Unknown Unknown
vasp_std 000000000173AEE9 Unknown Unknown Unknown
libpthread.so.0 00002AAAADE8F710 Unknown Unknown Unknown
vasp_std 0000000001198A07 Unknown Unknown Unknown
vasp_std 0000000001324166 Unknown Unknown Unknown
vasp_std 0000000001575256 Unknown Unknown Unknown
vasp_std 0000000000412326 Unknown Unknown Unknown
libc.so.6 00002AAAAECCBD5D Unknown Unknown Unknown
vasp_std 0000000000412219 Unknown Unknown Unknown
Thanks for any help