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Where is the bug in test none in quao-bug? #76

Closed xiongyan21 closed 2 months ago

xiongyan21 commented 2 months ago

Where is the bug in test none in quao-bug?

It can finish, using GAMESS 2024 R2 Patch 1

... MO= 86 HAS ATOM(S)= 30 WITH WEIGHT(S)= 1.00 ... DONE WITH LCAO RELATIVE ATOMIC WEIGHTS SQUARED ... CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 69.2 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 69.5 SECONDS, CPU UTILIZATION IS 99.63% 4585923 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 15:02:40 06-AUG-2024

When extloc us changed to splitq2, it becomes

MO= 86 HAS ATOM(S)= 19 20 WITH WEIGHT(S)= 0.51 0.49 ... DONE WITH LCAO RELATIVE ATOMIC WEIGHTS SQUARED ... CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 72.3 ( 1.2 MIN)

Ubuntu Ubuntu1~18.04 Gfortran 7.5

Intel MPI, i.e., l_mkl_2018.3.222.

The input is from the test.

Does it mean the """s? POPULATIONS BOND ORDERS BONDING/ANTIBONDING MOS OLMO OLMO COMP MXBO ACBO % NOBDS T11 T21 N+ N- ====== =============== ============================ ======================== 1 N 1.41 0.59 0.91 0.91 2/1 0.84 0.54 2.00 0.00 2 N 1.29 0.71 0.96 0.96 **** 1/0 0.80 0.60 2.00 0.00 3 N 1.21 0.80 0.98 0.98 **** 1/0 0.78 0.63 2.00 0.00 4 N 1.04 0.96 1.00 1.00 **** 1/0 0.72 0.69 2.00 0.00
5 N 1.97 0.03 0.26 0.26 **** 0/0 0.99 0.13 2.00 0.00
6 N 1.12 0.88 0.99 0.99 **** 2/2 0.75 0.66 2.00 0.00
7 N 0.97 1.03 1.00 1.00 **** 1/0 0.72 0.70 2.00 0.00
8 N 0.97 1.03 1.00 1.00 **** 1/0 0.72 0.70 2.00 0.00
------ --------------- ---------------------------- ------------------------
9 N 1.42 0.58 0.91 0.91 **** 2/1 0.84 0.54 2.00 0.00
10 N 1.28 0.72 0.96 0.96 **** 1/0 0.80 0.60 2.00 0.00
11 N 1.21 0.79 0.98 0.98 **** 1/0 0.78 0.63 2.00 0.00
12 N 1.04 0.96 1.00 1.00 **** 1/0 0.72 0.69 2.00 0.00
------ --------------- ---------------------------- ------------------------
13 C 1.21 0.79 0.98 0.97 99.7 1/0 0.78 0.63 2.00 0.00
14 C 1.03 0.97 1.00 1.00 **** 2/1 0.72 0.70 2.00 0.00
15 C 1.00 1.00 1.00 1.00 99.7 1/0 0.71 0.71 2.00 0.00
16 C 0.81 1.19 0.98 0.98 99.9 1/0 0.77 0.64 2.00 0.00

...

Test hpo also has these,

Very Best Regards!