求助ORCA计算单点能运行中断的解决方法

wangdefa28 · 发表于 Post on 2023-10-28 23:33:53

本帖最后由 wangdefa28 于 2023-10-28 23:31 编辑

各位老师好：
   目前用ORCA计算单点能时，中途会卡住，几个个小时都没有任何新数据/新文件输出。用的是超算平台的64核，2TB计算内存的一个节点。（尝试了三次，甚至用了两个超算平台，计算都一直没法进行下去）算例包含了两个分子，一个79个原子，另一个191个原子。想请问如何解决这个问题呢？

输入文件如下
! PWPB95 D3 def2-QZVPP def2/J def2-QZVPP/C RIJCOSX tightSCF noautostart miniprint nopop
%maxcore  24500
%pal nprocs 64 end
%cpcm
smd true
SMDsolvent "water"
end
* xyz 0 1
O    -7.92082800 0.44740900 1.36451900
C    -7.48563700 1.58079600 1.02617400
C    -6.62041900 2.32785900 2.08927200
O    -7.67729500 2.19119500 -0.05868400
C    -5.53880800 1.39265300 2.59630800
N    -4.75673700 1.88157400 3.81535000
C    -3.62471300 0.90134800 4.10401200
C    -4.01787100 -0.44435900 4.69267300
C    -5.65391600 2.03597100 5.00619100
C    -4.11609900 3.20906100 3.50594800
O    -4.64939100 -1.37623800 3.78547700
C    -3.83024400 -2.18743100 3.08605400
C    -4.53048700 -3.35497700 2.38993600
O    -2.61944700 -2.03679700 3.07848200
C    -6.05825400 -3.32142900 2.53582700
H    -6.19740600 3.22666900 1.63724800
H    -7.29508600 2.63126200 2.89848900
H    -5.97872300 0.43823700 2.87721000
H    -4.78354300 1.24468000 1.82479000
H    -6.30282400 2.89446300 4.84842800
H    -6.26012600 1.13976100 5.12587900
H    -5.03823100 2.20158300 5.89076200
H    -3.54166900 3.08820700 2.58606000
H    -4.90089200 3.95009000 3.36540900
H    -3.48860100 3.49621100 4.34954900
H    -3.03777500 0.80897800 3.18350200
H    -2.99882700 1.39455300 4.85217500
H    -3.10007700 -0.89798300 5.06911800
H    -4.71689000 -0.34844100 5.52200200
H    -6.50686600 -2.41576800 2.12410100
H    -6.34428400 -3.38239800 3.58948800
O    -4.52281800 0.58297600 -2.71018100
C    -5.11913400 1.00812900 -3.73720000
C    -6.67502600 0.93295800 -3.74532800
O    -4.59918400 1.50280500 -4.77298600
C    -7.16095200 0.12766200 -2.55489000
N    -8.65660200 -0.19849800 -2.52365100
C    -8.97802500 -1.00290900 -1.26674700
C    -8.24136700 -2.32047200 -1.11093700
C    -9.07314900 -0.95466000 -3.74824100
C    -9.45096200 1.07656300 -2.42833500
O    -6.91680900 -2.00933700 -0.65435600
C    -6.02944800 -3.00232100 -0.50328800
C    -4.64051800 -2.46288100 -0.11609300
O    -6.30278900 -4.17120100 -0.70583000
C    -4.76052100 -1.01663200 0.40750900
C    -4.03626100 -3.44068600 0.91816400
H    -7.06270400 1.95750900 -3.73809400
H    -6.97128000 0.48998400 -4.70103100
H    -6.64812400 -0.82734300 -2.53433000
H    -6.96519300 0.65242500 -1.62131200
H    -8.41210600 -1.80789100 -3.89230500
H -10.10181600 -1.29156000 -3.61796400
H    -9.01029800 -0.29576900 -4.61145700
H -10.50834200 0.81974500 -2.35122600
H    -9.09879700 1.61187800 -1.54242000
H    -9.28187700 1.65934600 -3.33261400
H    -8.74015600 -0.36750700 -0.40329000
H -10.05272100 -1.19159500 -1.30559100
H    -8.75328900 -2.91169500 -0.34620500
H    -8.18896000 -2.92778500 -2.01762100
H    -5.64810000 -0.88790700 1.02280500
H    -3.88632800 -0.73359400 0.98957000
H    -4.84419300 -0.31677200 -0.42685800
H    -2.95602800 -3.30637900 0.95153200
H    -4.21943800 -4.46017600 0.56720600
O    -3.06813800 2.42506100 0.58621400
C    -1.93620800 1.84190600 0.53573400
C    -1.08567300 2.10616100 -0.73497000
O    -1.42589200 1.13484300 1.43593100
C    -1.96162800 2.38941000 -1.95041000
N    -1.18876200 2.75054100 -3.22469300
C    -0.51371500 1.54605900 -3.85988600
C    -1.41534600 0.36509400 -4.19016000
C    -0.12883800 3.77605500 -2.93485000
C    -2.17005400 3.36758400 -4.18929000
O    -1.52247700 -0.41230900 -2.98562800
C    -2.19966000 -1.57367400 -3.01702500
C    -2.35529700 -2.17422800 -1.61226800
O    -2.61585700 -2.07873400 -4.04217800
C    -1.90236900 -1.15460200 -0.57031000
C    -3.89129400 -2.51159100 -1.49691800
H    -0.46737500 2.97731700 -0.49379200
H    -0.41225500 1.26295500 -0.89498400
H    -2.61274900 1.55166300 -2.20407000
H    -2.59666500 3.25287400 -1.76782900
H    -0.58032900 4.61470100 -2.40804000
H    0.65638100 3.34141700 -2.32201500
H    0.28938000 4.12200300 -3.87914800
H    -3.00838100 2.68414500 -4.34923700
H    -2.51993500 4.30291400 -3.74915800
H    -1.64836000 3.56315300 -5.12771400
H    -0.02402100 1.91681400 -4.76191000
H    0.25676900 1.21633900 -3.16059000
H    -2.42303600 0.65062600 -4.51083000
H    -0.94421800 -0.23441400 -4.97348400
H    -1.94456600 -1.55907000 0.43771100
H    -0.88854500 -0.81792500 -0.75929500
H    -2.53626200 -0.27693000 -0.62010500
H    -4.42177200 -1.80233100 -2.13667000
H    -4.04054200 -3.50741700 -1.92516300
O    0.06862100 -6.29331600 1.96922900
C    -0.12238800 -6.28301500 3.22120600
C    0.27225300 -4.96358100 3.96589900
O    -0.55531300 -7.20920400 3.94184400
C    0.18522500 -3.78169900 3.02148000
N    0.82346600 -2.47857500 3.50032900
C    0.55102000 -1.38990000 2.47163000
C    1.20625200 -1.56808100 1.12359200
C    2.30257600 -2.64132300 3.71269500
C    0.19155500 -2.03113700 4.78662100
O    0.51253800 -2.58244300 0.35547100
C    0.73038400 -2.54125800 -0.97044300
C    -0.02703100 -3.60957600 -1.74847400
O    1.46260500 -1.71129200 -1.48336700
C    0.30693000 -3.42976000 -3.23725200
C    -1.57271000 -3.51616100 -1.51428500
H    -0.37818600 -4.84830700 4.83674400
H    1.29308100 -5.10660400 4.34058700
H    0.66951700 -4.03172100 2.08445700
H    -0.85299400 -3.52402900 2.80952000
H    2.73828900 -1.65525500 3.86666900
H    2.46093700 -3.26786900 4.58815000
H    2.75958400 -3.09223800 2.83425500
H    -0.87255200 -1.88615500 4.60883300
H    0.35238900 -2.79651800 5.54309900
H    0.65916900 -1.09696500 5.09922800
H    -0.53036400 -1.30497300 2.37718900
H    0.94326000 -0.46751900 2.89867000
H    1.12876500 -0.61418000 0.59964800
H    2.26194200 -1.83369300 1.18447100
H    1.37703400 -3.52456100 -3.41476900
H    -0.21434600 -4.18101000 -3.83495000
H    0.02311400 -2.43847100 -3.58950500
O    4.49168400 -2.58059300 1.28077500
C    4.75090400 -1.79542200 0.34711800
C    5.30893500 -2.39117900 -0.97063900
O    4.59798000 -0.52561000 0.35846200
C    4.50684100 -1.85568500 -2.14535800
N    5.04709300 -2.19042800 -3.54246900
C    5.32661900 -3.67147200 -3.74541700
C    4.12764200 -4.58601900 -3.86627300
C    6.33765500 -1.45675900 -3.78026200
C    4.04271700 -1.69278200 -4.54530800
O    3.46375200 -4.67772700 -2.59725200
C    2.41617100 -5.54298200 -2.54434000
C    1.77280400 -5.61565400 -1.16654400
O    2.04823100 -6.16359500 -3.52146900
C    2.60049900 -4.91574800 -0.08443600
C    0.31846300 -5.04726500 -1.23714300
H    6.36682100 -2.11849600 -1.03904900
H    5.23317800 -3.47670100 -0.90429600
H    3.48915200 -2.23596300 -2.11865500
H    4.46673700 -0.76649700 -2.10474600
H    7.09469600 -1.77759100 -3.06506000
H    6.66789200 -1.64975600 -4.80069400
H    6.13531300 -0.39404400 -3.65808200
H    4.35972300 -1.98891400 -5.54528800
H    3.06300600 -2.10647800 -4.31568200
H    3.99951200 -0.60687500 -4.47328900
H    5.89115000 -3.74334400 -4.67672400
H    5.97576700 -3.98413900 -2.92834600
H    3.41893500 -4.26968100 -4.63422400
H    4.49742100 -5.57457600 -4.15299300
H    2.10840500 -5.06705000 0.87861500
H    3.61185600 -5.31946600 -0.02258000
H    2.71512100 -3.84891900 -0.25668100
H    -0.06746100 -5.15109600 -0.21942400
H    -0.26161500 -5.72618400 -1.87184500
H    -2.01779400 -4.21602000 -2.22926500
H    -1.77861600 -3.91934200 -0.52187600
H    -6.48545100 -4.18323800 2.01619300
C    1.56180000 -7.12241500 -0.82000100
H    0.83945300 -7.15637800 0.00128700
H    1.09938400 -7.59898100 -1.69020500
C    -3.99244600 -4.61709900 3.11606600
H    -4.49030200 -5.50278900 2.71037100
H    -2.91471800 -4.72954800 2.97101200
H    -4.19716700 -4.57218400 4.19089200
C    2.78298200 -7.97744900 -0.40583200
C    2.27642600 -9.43923600 -0.27811700
H    1.92350800 -9.78927700 -1.25389700
H    3.07915600  -10.10345900 0.05813100
H    1.44411000 -9.51187200 0.43042700
C    3.95789700 -7.92678300 -1.38604100
H    4.40109500 -6.92812500 -1.43887600
H    4.74652100 -8.61716000 -1.07442100
H    3.62609200 -8.20893100 -2.38947900
C    3.22167400 -7.62124800 1.00520300
O    4.37781700 -7.57580600 1.38595300
H    2.38171400 -7.44670000 1.70855300
C :    6.00130400 5.69142700 -2.41000500
C :    5.58498900 5.17347800 -1.06450700
C :    5.95864300 3.92853000 -0.52448200
N :    5.41537900 3.85808700 0.74529600
C :    4.71187100 4.99423900 1.02179100
C :    4.79381600 5.83885500 -0.08915700
C :    4.15751100 7.19600200 -0.20413400
C :    3.36041500 7.43427600 -1.49512800
C :    2.26771800 6.42487100 -1.76862500
O :    1.88088900 5.56833700 -0.99813900
O :    1.67843300 6.50779100 -2.98197500
C :    4.11226800 5.21636300 2.38404200
C :    2.71308300 4.72294700 2.61489700
C :    2.20936700 3.87795300 3.60753700
C :    0.80174600 3.80793600 3.42377400
C :    0.47831900 4.61843100 2.32379400
N :    1.66308200 5.17855300 1.86452100
C : -0.80142900 4.71368800 1.70770400
C : -1.29807300 5.53317400 0.73040400
C : -0.86107000 6.80220400 0.14662000
C : -1.66057700 7.06213800 -0.94404100
C : -2.64373200 5.96748700 -1.07122000
O : -3.48777000 5.78619900 -1.96525900
N : -2.42964600 5.13838900 0.00353300
C : -1.66640100 8.21562800 -1.88742700
C :    0.12598000 7.66403700 0.78252800
C :    0.68664900 8.77167000 0.26899300
C : -0.18633700 3.00185300 4.21309700
C :    2.99440100 3.11072500 4.63344400
C :    3.02760100 1.60478800 4.32608400
C :    3.79454600 1.27259700 3.06184900
O :    4.74508800 1.95198400 2.67605600
O :    3.36316400 0.18732300 2.45769800
C :    6.70485000 2.89321100 -1.16135700
C :    7.36025900 1.80773600 -0.64800400
C :    7.78817800 1.40391700 0.68220700
C :    8.30887600 0.12893300 0.60316400
C :    8.27189100 -0.30591900 -0.81162100
O :    8.60315400 -1.38651100 -1.32560600
N :    7.76487000 0.76688500 -1.50367800
C :    8.83754000 -0.66022200 1.69773700
C :    9.34610100 -1.90195800 1.60540500
C :    7.80802300 2.27338000 1.90270000
H :    6.90714500 5.19267700 -2.76567700
H :    6.21656900 6.76502900 -2.37604700
H :    5.22454700 5.53888000 -3.17149900
H :    5.35612100 3.02205700 1.32382200
H :    4.91921800 7.98648900 -0.15931800
H :    3.49610500 7.36952500 0.65054300
H :    4.02425200 7.46214200 -2.36468400
H :    2.88565700 8.42233200 -1.45051800
H :    2.07311200 7.21928600 -3.51670100
H :    4.14917200 6.29308700 2.59641600
H :    4.76020800 4.73906900 3.12331400
H :    1.77351600 5.56978300 0.93073000
H : -1.47107600 3.91442500 2.01025500
H : -2.86453300 4.21415100 0.13110500
H : -2.54941600 8.15628900 -2.52993800
H : -0.77831500 8.21197000 -2.53289500
H : -1.67740200 9.17638000 -1.35792300
H :    0.40529900 7.37375900 1.79195500
H :    1.38728000 9.35560900 0.85768900
H :    0.48245300 9.12696400 -0.73396900
H : -0.63846600 2.22049600 3.58771400
H : -1.00315000 3.62601200 4.59431700
H :    0.28442300 2.52052400 5.07435300
H :    2.55619800 3.24397200 5.62976800
H :    4.02041700 3.48431200 4.69149600
H :    2.01313400 1.20910900 4.23199200
H :    3.50217900 1.05525000 5.15091900
H :    3.93437200 -0.08866000 1.60944000
H :    6.69800000 2.95354500 -2.24807600
H :    7.59725900 0.75655400 -2.49784500
H :    8.78793500 -0.18879900 2.67789600
H :    9.70414100 -2.41979300 2.48991200
H :    9.40653500 -2.41843500 0.65490600
H :    6.95727800 2.07351000 2.56066500
H :    7.78061100 3.33154800 1.63412200
H :    8.72294200 2.09293900 2.47515500
*

结束算例后，输出文件结尾部分见图片

zjxitcc · 发表于 Post on 2023-10-28 23:52:49

本帖最后由 zjxitcc 于 2023-10-29 10:42 编辑

没卡住，就是在计算，这对于双杂化泛函计算是很正常的现象，它不是问题，不能谈“解决这个问题”。如果你嫌算的慢，可以把基组降到def2-TZVPP。至于溶质自由能，还有一种计算方式是在双杂化下做气相单点计算（比隐式溶剂下的计算省时间），其他几个部分的能量在杂化泛函下做计算，最后加起来，见Sob老师这篇博文第2,3,4节《谈谈隐式溶剂模型下溶解自由能和体系自由能的计算》http://sobereva.com/327

啊不错的飞过海 · 发表于 Post on 2023-10-29 15:48:33

大体系MP2/双杂化是这样的，在确认任务没被杀死的前提下等着即可。也可以试试DLPNO-双杂化降低耗时，效果一般比RI好。

sobereva · 发表于 Post on 2023-10-30 02:33:39

RI-双杂化、QZ、近200个原子，耗时不巨高才怪。不要轻易做暴力计算
你算的就是个纯有机体系，这种情况还不如用便宜得多得多的普通泛函wB97M-V，算热力学量、弱相互作用的平均精度甚至还轻微优于PWPB95-D3(BJ)

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[ORCA] 求助ORCA计算单点能运行中断的解决方法

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