Hi,
I’m running energy and gradient calculations with a custom basis set (user-defined *.gbs file). When running with multiple threads (8), the energy SCF shows a small speed up, but the SCF GRAD calculation takes much longer than running with a single thread. If I use a built-in basis (like aug-cc-pvdz), I don’t see this problem.
Output using a built-in basis (aug-cc-pvdz), 8 threads:
SCF
Module time:
user time = 191.44 seconds = 3.19 minutes
system time = 17.54 seconds = 0.29 minutes
total time = 28 seconds = 0.47 minutes
SCF GRAD
Module time:
user time = 67.71 seconds = 1.13 minutes
system time = 3.68 seconds = 0.06 minutes
total time = 13 seconds = 0.22 minutes
Output using a custom basis (user-defined *.gbs), 8 threads:
SCF
Module time:
user time = 809.34 seconds = 13.49 minutes
system time = 12.01 seconds = 0.20 minutes
total time = 540 seconds = 9.00 minutes
SCF GRAD
Module time:
user time = 3412.75 seconds = 56.88 minutes
system time = 14.06 seconds = 0.23 minutes
total time = 3043 seconds = 50.72 minutes
I’m running v1.4.1, but the problem also occurs for v1.5.
I’ve tried using a different custom basis set and it worked fine, so there must be something about my specific basis set that triggers the error. I’ve attached a basis set that can be used for water. Any help would be appreciated. Thank you.
spherical
****
H 0
S 10 1.00
5485.0000 0.7866305532E-05
803.5000 0.1005295712E-03
175.7000 0.4292187586E-03
49.6700 0.2200643087E-02
14.5300 0.8841925973E-02
4.7790 0.3294507491E-01
1.6430 0.1062259599E+00
0.5976 0.2801966826E+00
0.2213 0.4671465639E+00
0.0834 0.2454942559E+00
S 10 1.00
5485.0000 0.3164187581E-04
803.5000 0.3443747244E-03
175.7000 0.1764516658E-02
49.6700 0.7204531541E-02
14.5300 0.3639479164E-01
4.7790 0.1011289813E+00
1.6430 0.4394673698E+00
0.5976 0.6216447394E+00
0.2213 -0.3927500880E+00
0.0834 -0.6498385446E+00
S 10 1.00
5485.0000 -0.2113496601E-02
803.5000 0.7788001380E-02
175.7000 -0.3384743617E-01
49.6700 0.5534432944E-01
14.5300 -0.3026864839E+00
4.7790 0.3857649550E+00
1.6430 0.1331777106E+01
0.5976 -0.1529390499E+01
0.2213 -0.4704435423E+00
0.0834 0.1020444790E+01
P 10 1.00
5485.0000 -0.3953144014E-06
803.5000 0.1874336280E-05
175.7000 -0.6531588558E-05
49.6700 0.1754756857E-04
14.5300 -0.4630534015E-04
4.7790 0.1360128758E-03
1.6430 0.2868815848E+00
0.5976 0.5557583026E+00
0.2213 0.2864950363E+00
0.0834 -0.2045185477E-04
P 10 1.00
5485.0000 -0.5125171990E-02
803.5000 -0.2441205404E-01
175.7000 -0.5039057710E-01
49.6700 -0.1319025123E+00
14.5300 -0.2985422460E+00
4.7790 -0.6061611919E+00
1.6430 0.4387209187E-01
0.5976 0.6711451011E+00
0.2213 -0.2566304511E+00
0.0834 -0.4339823222E+00
P 10 1.00
5485.0000 0.1941733156E-02
803.5000 0.7385234434E-02
175.7000 0.1969937929E-01
49.6700 0.3717438370E-01
14.5300 0.1169104114E+00
4.7790 0.1538910789E+00
1.6430 0.4688944216E+00
0.5976 0.2149323925E+00
0.2213 -0.6304127293E+00
0.0834 -0.3639743687E+00
D 3 1.00
1.6430 0.4593061289E+00
0.5976 0.5361263152E+00
0.2213 0.1682822865E+00
****
O 0
S 15 1.00
250600.0000 -0.1554856905E-04
37410.0000 -0.1209385232E-03
8487.0000 -0.6401536512E-03
2380.0000 -0.2748753857E-02
765.1000 -0.1008317716E-01
271.6000 -0.3266204403E-01
103.3000 -0.9211196194E-01
41.5900 -0.2121259840E+00
17.4400 -0.3599945239E+00
7.5080 -0.3394356234E+00
3.1880 -0.9882909067E-01
1.3280 -0.3023393966E-02
0.5483 -0.7405694553E-02
0.2305 -0.1756426788E-02
0.0967 -0.4267855471E-03
S 15 1.00
250600.0000 -0.3246131703E+00
37410.0000 0.9055169569E+00
8487.0000 -0.1446777515E+01
2380.0000 0.6046498773E+00
765.1000 0.3576211666E+00
271.6000 0.2211568856E+00
103.3000 -0.8230551983E+00
41.5900 -0.7490507295E-01
17.4400 0.1007941389E+01
7.5080 0.4444754059E-01
3.1880 -0.1346632290E+01
1.3280 0.4510661453E+00
0.5483 0.8737272713E+00
0.2305 -0.5374303894E+00
0.0967 -0.1971181004E+00
S 15 1.00
250600.0000 0.1495934818E+00
37410.0000 -0.4167093333E+00
8487.0000 0.6673422194E+00
2380.0000 -0.2662495372E+00
765.1000 -0.1469701279E+00
271.6000 -0.5221631917E-01
103.3000 0.5534919276E+00
41.5900 0.3731456774E+00
17.4400 -0.2152192841E-01
7.5080 -0.2078565455E+00
3.1880 -0.1253481544E+01
1.3280 0.7931874993E+00
0.5483 0.7761822865E+00
0.2305 -0.6778874100E+00
0.0967 -0.1189879624E+00
S 15 1.00
250600.0000 -0.3695005466E-05
37410.0000 -0.2873934318E-04
8487.0000 -0.1515886637E-03
2380.0000 -0.6547315136E-03
765.1000 -0.2402796750E-02
271.6000 -0.7926375009E-02
103.3000 -0.2295911976E-01
41.5900 -0.5729207519E-01
17.4400 -0.1142709592E+00
7.5080 -0.1631038926E+00
3.1880 -0.4324623372E-01
1.3280 0.3209563225E+00
0.5483 0.5329843566E+00
0.2305 0.2755039880E+00
0.0967 0.2118093098E-01
S 15 1.00
250600.0000 0.4479451128E-05
37410.0000 0.3551171088E-04
8487.0000 0.1859246321E-03
2380.0000 0.8234428661E-03
765.1000 0.2969104858E-02
271.6000 0.9968728333E-02
103.3000 0.2860112700E-01
41.5900 0.7480572942E-01
17.4400 0.1502604940E+00
7.5080 0.2674578695E+00
3.1880 -0.4651473575E-01
1.3280 -0.1369143245E+01
0.5483 0.2028380781E+00
0.2305 0.9375921143E+00
0.0967 0.6886519840E-01
S 15 1.00
250600.0000 -0.1375797593E+00
37410.0000 0.3848871390E+00
8487.0000 -0.6141823399E+00
2380.0000 0.2759647764E+00
765.1000 0.1649567222E+00
271.6000 0.1492102487E+00
103.3000 -0.1548052270E+00
41.5900 0.2214277563E+00
17.4400 0.6979661254E+00
7.5080 -0.1510698346E+01
3.1880 -0.7294235430E-01
1.3280 0.2283640401E+01
0.5483 -0.2155899681E+01
0.2305 -0.2038537246E+00
0.0967 0.1153267905E+01
P 15 1.00
250600.0000 0.2265978522E-02
37410.0000 0.6920810442E-02
8487.0000 0.1737677649E-01
2380.0000 0.4158396771E-01
765.1000 0.8054732821E-01
271.6000 0.1663537752E+00
103.3000 0.2522486176E+00
41.5900 0.3942921618E+00
17.4400 0.2228211238E+00
7.5080 0.1469758163E+00
3.1880 0.6150768698E-01
1.3280 -0.4950670634E+00
0.5483 0.1424644907E+00
0.2305 0.1043569056E+00
0.0967 0.5256328276E-02
P 15 1.00
250600.0000 -0.1967644112E-02
37410.0000 -0.5395367896E-02
8487.0000 -0.1491665312E-01
2380.0000 -0.2955023628E-01
765.1000 -0.7029661450E-01
271.6000 -0.1105444323E+00
103.3000 -0.2191251939E+00
41.5900 -0.1627578958E+00
17.4400 -0.1582827943E+00
7.5080 0.7142791784E+00
3.1880 0.7243414776E+00
1.3280 -0.1262316459E+01
0.5483 0.9522709530E-01
0.2305 0.3342227194E+00
0.0967 0.7282159882E-01
P 15 1.00
250600.0000 -0.1423819687E-08
37410.0000 -0.2506399594E-08
8487.0000 -0.1812827889E-07
2380.0000 0.1836779300E-07
765.1000 0.2614503605E-07
271.6000 -0.4050636440E-03
103.3000 -0.1341592829E-02
41.5900 -0.6292157513E-02
17.4400 -0.2128853106E-01
7.5080 -0.6663623448E-01
3.1880 -0.1750899274E+00
1.3280 -0.3164372263E+00
0.5483 -0.3632478745E+00
0.2305 -0.2490939261E+00
0.0967 -0.6753667281E-01
P 15 1.00
250600.0000 0.2159953732E-02
37410.0000 0.7842580917E-02
8487.0000 0.1697062014E-01
2380.0000 0.5912438990E-01
765.1000 0.6845797321E-01
271.6000 0.2346000804E+00
103.3000 0.8727765337E-01
41.5900 0.4171246212E+00
17.4400 -0.1234360702E+01
7.5080 -0.2896195978E-01
3.1880 0.1873976116E+01
1.3280 -0.2495947566E+01
0.5483 0.1762148187E+01
0.2305 -0.2919996529E+00
0.0967 -0.4423571391E+00
P 15 1.00
250600.0000 -0.7245480820E-08
37410.0000 -0.3766290315E-08
8487.0000 0.2054800364E-07
2380.0000 0.3593226159E-08
765.1000 -0.1678528950E-08
271.6000 -0.5549666560E-03
103.3000 -0.2114375796E-02
41.5900 -0.8674880260E-02
17.4400 -0.3330049721E-01
7.5080 -0.9372214987E-01
3.1880 -0.3388604367E+00
1.3280 -0.5401513626E+00
0.5483 0.2599941771E+00
0.2305 0.5871020097E+00
0.0967 0.1607957493E+00
P 15 1.00
250600.0000 -0.1561836256E-02
37410.0000 -0.5054436032E-02
8487.0000 -0.1117710692E-01
2380.0000 -0.3246978106E-01
765.1000 -0.4448953619E-01
271.6000 -0.1360055633E+00
103.3000 -0.8945765225E-01
41.5900 -0.2733570676E+00
17.4400 0.5175995900E+00
7.5080 0.3925678611E+00
3.1880 -0.6319018768E+00
1.3280 -0.6577756572E+00
0.5483 0.1422149822E+01
0.2305 -0.2667038925E+00
0.0967 -0.7231998408E+00
D 10 1.00
271.6000 0.1389885664E-07
103.3000 -0.2342695104E-07
41.5900 0.5026473264E-07
17.4400 -0.5424315322E-07
7.5080 0.5559830177E-07
3.1880 -0.2210523332E+00
1.3280 -0.4651601504E+00
0.5483 -0.4639757068E+00
0.2305 0.3441281044E-07
0.0967 -0.3053046592E-07
D 10 1.00
271.6000 0.1930249940E-01
103.3000 0.3778541097E-01
41.5900 0.1171355554E+00
17.4400 0.2468298539E+00
7.5080 0.5241123797E+00
3.1880 0.1362976770E+00
1.3280 -0.4128484596E+00
0.5483 -0.2796187813E+00
0.2305 0.6107284019E+00
0.0967 0.1076185376E+00
D 10 1.00
271.6000 -0.3831361223E-02
103.3000 -0.1115904991E-01
41.5900 -0.2364694859E-01
17.4400 -0.7147988835E-01
7.5080 -0.1125077351E+00
3.1880 -0.3954353431E+00
1.3280 -0.3680884359E+00
0.5483 0.4998019525E+00
0.2305 0.4613755650E+00
0.0967 0.8162684539E-01
F 3 1.00
3.1880 -0.3700826290E+00
1.3280 -0.5026484751E+00
0.5483 -0.3221511935E+00
****