nwchem-6.8.1 compilation

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Alfred Tang

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Jul 27, 2021, 10:34:22 AM7/27/21
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  Dear nwchem experts,

I have been trying to compile nwchem-6.8.1 but the calculation failed at initial guess with the following error. 
The compilation done without any error and the script is also attached.

 Forming initial guess at       1.6s

5:5: ga_pdsyev: descinit A failed:: 0
(rank:5 hostname:compute-1-9.local pid:155180):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
8:8: ga_pdsyev: descinit A failed:: 0
(rank:8 hostname:compute-1-9.local pid:155183):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
9:9: ga_pdsyev: descinit A failed:: 0
(rank:9 hostname:compute-1-9.local pid:155184):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
10:10: ga_pdsyev: descinit A failed:: 0
(rank:10 hostname:compute-1-9.local pid:155185):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
11:11: ga_pdsyev: descinit A failed:: 0
(rank:11 hostname:compute-1-9.local pid:155186):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
12:12: ga_pdsyev: descinit A failed:: 0
(rank:12 hostname:compute-1-9.local pid:155187):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
13:13: ga_pdsyev: descinit A failed:: 0
(rank:13 hostname:compute-1-9.local pid:155188):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
14:14: ga_pdsyev: descinit A failed:: 0
(rank:14 hostname:compute-1-9.local pid:155189):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
15:15: ga_pdsyev: descinit A failed:: 0
(rank:15 hostname:compute-1-9.local pid:155190):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
1:1: ga_pdsyev: descinit A failed:: 0
(rank:1 hostname:compute-1-9.local pid:155176):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
2:2: ga_pdsyev: descinit A failed:: 0
(rank:2 hostname:compute-1-9.local pid:155177):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
3:3: ga_pdsyev: descinit A failed:: 0
(rank:3 hostname:compute-1-9.local pid:155178):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
4:4: ga_pdsyev: descinit A failed:: 0
(rank:4 hostname:compute-1-9.local pid:155179):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
6:6: ga_pdsyev: descinit A failed:: 0
(rank:6 hostname:compute-1-9.local pid:155181):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
7:7: ga_pdsyev: descinit A failed:: 0
(rank:7 hostname:compute-1-9.local pid:155182):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 1:: No such file or directory
Last System Error Message from Task 2:: No such file or directory
Last System Error Message from Task 3:: No such file or directory
Last System Error Message from Task 4:: No such file or directory
Last System Error Message from Task 5:: No such file or directory
Last System Error Message from Task 6:: No such file or directory
Last System Error Message from Task 7:: No such file or directory
Last System Error Message from Task 8:: No such file or directory
Last System Error Message from Task 9:: No such file or directory
Last System Error Message from Task 10:: No such file or directory
Last System Error Message from Task 11:: No such file or directory
Last System Error Message from Task 12:: No such file or directory
Last System Error Message from Task 13:: No such file or directory
Last System Error Message from Task 14:: No such file or directory
Last System Error Message from Task 15:: No such file or directory
0:0: ga_pdsyev: descinit A failed:: 0

Rgds
Alfred

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Edoardo Aprà

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Jul 27, 2021, 6:41:36 PM7/27/21
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lp64 corresponds to BLAS_SIZE=4 and SCALAPACK_SIZE=4
If you set BLAS_SIZE=8 and SCALAPACK_SIZE=8 all your mkl entries should change lp64 to ilp64
Same questions discussed in
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