Hi, I am doing frequency calculation using wB97xD/def2-svp for a 70 atom unrestricted system. The speed of the calculation around 2 days but no matter how many if I used 16 or 32 or 64 cores, with 150GB memory, it’s similar speed. I also tried to set CPSCF_NSEG, but did not help. What I see is the CPU usage go down to only one core running for hours. Do you guys know what the problem is and how I can improve the performance?
Here is a copy of my sample input file:
$rem
JOBTYPE freq
BASIS = def2-svp
METHOD = WB97X-D
SCF_CONVERGENCE = 8
MEM_TOTAL = 150000
MAX_SCF_CYCLES 250
SCF_ALGORITHM gdm
SCF_GUESS_mix = 5
XC_GRID = 3
SYM_IGNORE TRUE
SYMmetry FALSE
unrestricted true
$end
$molecule
0 1
S 0.1085158 -0.1009982 0.0451984
C 0.0159110 -0.0975664 1.7585852
C 1.2334648 0.0787876 2.4280373
H 2.1554405 0.1670083 1.8479685
C 1.2880050 0.1773946 3.8357305
C 2.5151492 0.3851675 4.5232414
H 3.4390551 0.4651048 3.9459877
C 2.5350206 0.4856165 5.8941591
H 3.4785768 0.6454772 6.4189819
C 1.3327747 0.3824924 6.6303721
H 1.3602090 0.4659237 7.7188104
C 0.1287538 0.1778285 5.9887147
H -0.7968170 0.0979279 6.5630356
C 0.0761860 0.0701455 4.5814068
C -1.1499133 -0.1571685 3.8787397
H -2.0705342 -0.2722399 4.4552018
C -1.1897410 -0.2420038 2.5192377
H -2.1282694 -0.4464410 2.0112102
B -1.6682624 0.4972249 -0.7938201
C -2.3027599 1.5431114 0.2821836
C -3.5707472 1.4289847 0.8516861
F -4.3795972 0.4164937 0.5453360
C -4.0612572 2.3240137 1.8035027
F -5.2680993 2.1574975 2.3219937
C -3.2686283 3.3856619 2.2225842
F -3.7157821 4.2355219 3.1293388
C -1.9960180 3.5438746 1.6794394
F -1.2290972 4.5494143 2.0695161
C -1.5501675 2.6308800 0.7327886
F -0.3200289 2.8239038 0.2513979
C -2.5888607 -0.8008931 -1.1518560
C -2.5322412 -2.0513585 -0.5421251
F -1.6436075 -2.3006234 0.4325386
C -3.3781862 -3.1084234 -0.8637997
F -3.2499605 -4.2804721 -0.2606277
C -4.3536783 -2.9283017 -1.8352236
F -5.1831801 -3.9097324 -2.1388901
C -4.4489631 -1.7010148 -2.4812790
F -5.3660388 -1.5172093 -3.4166358
C -3.5801764 -0.6735881 -2.1284708
F -3.7689264 0.4937592 -2.7429088
C -1.1109184 1.1976004 -2.1662544
C -0.2582993 0.5022779 -3.0225549
F 0.1782142 -0.7115232 -2.6750620
C 0.1713066 0.9813433 -4.2554715
F 0.9604507 0.2470449 -5.0257537
C -0.2577723 2.2345874 -4.6772847
F 0.1332801 2.7176061 -5.8423060
C -1.1061168 2.9733250 -3.8580369
F -1.5303500 4.1620511 -4.2557584
C -1.5205191 2.4481184 -2.6352728
F -2.3718026 3.1979440 -1.9430761
H -0.9408008 -1.8870876 -4.4083750
C -1.6381687 -2.7238333 -4.3980085
C -2.7329665 -2.7453154 -5.2447583
H -2.9060718 -1.9048204 -5.9203995
C -3.6220437 -3.8274207 -5.2374235
H -4.4892193 -3.8297419 -5.8999748
C -3.3950968 -4.9045633 -4.3714050
H -4.0884655 -5.7478172 -4.3603002
C -2.3134443 -4.9020979 -3.5080210
H -2.1512774 -5.7307083 -2.8165604
C -1.4048221 -3.8005738 -3.4877750
C -0.3381137 -3.7698850 -2.6107636
C 0.5433688 -3.6103827 -1.6641256
H 0.2098496 -3.1113033 -0.7365755
C 1.9940917 -4.0145927 -1.7082876
H 2.2525574 -4.4910134 -2.6633385
H 2.6353739 -3.1288705 -1.5755652
H 2.2278233 -4.7154325 -0.8915507
$end