Dear Support.
I was running an EDA calculation with this setup and this is the first time that this happens to me.
$rem
jobtype eda
eda2 1
method B3LYP
dft_d d3_bj
basis def2-tzvp
max_scf_cycles 350
scf_print_frgm = true
symmetry false
sym_ignore true
DISP_FREE_X HF
DISP_FREE_C LYP
MEM_STATIC 2000
SCF_GUESS FRAGMO
FRGM_LPCORR RS_EXACT_SCF
FRGM_METHOD STOLL
EDA_CLS_DISP TRUE
UNRESTRICTED TRUE
SCF_CONVERGENCE 6
SCF_ALGORITHM DIIS
THRESH 14
$end
“Q-Chem fatal error occurred in module libalmo/libalmo/scfmi/subrot_rss.C, line 227”
i do not know what to do next
Regards
SGJ
can you please attach your $molecule, to give us a complete input file that exhibits the error?
$molecule
-1 3
0 1
8 -2.796608713 -1.527895442 -1.736119963
6 -2.774316122 -0.371219098 -1.276981090
8 -2.720216821 0.674285500 -2.060382963
6 -2.826359337 -0.062708087 0.187802095
1 -3.018507161 -1.014588676 0.695518994
1 -3.695241500 0.587109231 0.349013639
6 -1.577035187 0.599101456 0.784026953
1 -0.688397504 -0.028876307 0.617098796
1 -1.397758115 1.574659998 0.299084413
6 -1.741094633 0.838617100 2.308311847
8 -2.890987858 1.157148006 2.704340799
8 -0.712187396 0.699724026 3.020294582
1 1.336693589 0.670106632 2.138051309
7 2.039545913 0.522728876 1.405569944
1 1.723064805 0.633506887 0.451120897
6 3.300274412 0.082366127 1.671479981
8 3.749242756 -0.036699338 2.801432896
6 4.100374267 -0.340447366 0.433962315
1 4.469030113 -1.360751213 0.614733388
1 3.461551574 -0.376646735 -0.458881313
1 4.956804552 0.254508064 0.116749801
-1 3
6 0.434227000 1.367602000 4.271775000
1 -0.032826000 2.288154000 4.652671000
1 1.410049000 1.258344000 4.776263000
7 1.295095000 0.595844000 1.987706000
1 1.807806000 -0.247786000 2.283221000
6 0.588633000 1.486783000 2.785487000
6 1.175652000 0.987840000 0.704334000
1 1.625623000 0.468807000 -0.136682000
7 0.447711000 2.090354000 0.617622000
6 0.081558000 2.419715000 1.903336000
1 -0.517548000 3.305268000 2.092557000
6 -4.595829000 5.436963000 0.929491000
1 -5.647670000 5.538814000 1.238852000
1 -4.256007000 6.417079000 0.561197000
6 -4.521370000 4.394016000 -0.198998000
1 -4.875814000 3.411496000 0.140675000
1 -5.212876000 4.703700000 -0.996543000
6 -3.148147000 4.206203000 -0.842083000
8 -2.395653000 3.325530000 -0.344220000
8 -2.871023000 4.912721000 -1.852837000
6 -4.315035000 4.863971000 -4.616606000
1 -3.617936000 5.093220000 -5.441888000
1 -4.271483000 5.709447000 -3.918406000
8 -3.956784000 3.666168000 -3.959024000
1 -3.426440000 3.961839000 -3.181018000
6 -5.462238000 0.467499000 -3.221461000
1 -5.429225000 -0.235898000 -2.366503000
8 -5.414820000 1.759184000 -2.643122000
1 -5.017671000 2.413264000 -3.257698000
6 -4.240657000 0.200958000 -4.099585000
1 -3.329705000 0.354353000 -3.500547000
1 -4.223759000 -0.824214000 -4.500353000
1 -4.196040000 0.897233000 -4.954399000
6 -2.385093000 -2.996483000 -0.375166000
1 -1.820773000 -3.419243000 -1.220275000
1 -3.429640000 -3.326942000 -0.502122000
7 -3.292553000 -0.689245000 0.154892000
1 -4.076711000 -0.996231000 0.749435000
6 -2.319445000 -1.499470000 -0.411063000
6 -2.975612000 0.597685000 -0.078209000
1 -3.559470000 1.442002000 0.270536000
7 -1.854449000 0.675161000 -0.786688000
6 -1.433952000 -0.624272000 -1.004791000
1 -0.529543000 -0.830421000 -1.571787000
6 -5.206815000 9.356129000 -3.157476000
1 -4.887722000 10.406745000 -3.155320000
1 -6.104100000 9.249186000 -2.527181000
6 -4.093656000 8.485327000 -2.552208000
8 -2.932994000 8.884186000 -2.423476000
7 -4.494237000 7.266611000 -2.130624000
1 -3.800322000 6.537458000 -1.910170000
1 -5.432295000 6.937433000 -2.379202000
26 -0.844663000 2.402713000 -1.157255000
8 3.859103000 5.040121000 -1.921702000
1 2.973538000 5.408528000 -2.166337000
1 4.343752000 5.851071000 -1.653523000
8 3.383992000 2.960731000 -0.166839000
1 3.589497000 3.729590000 -0.749837000
1 2.447212000 3.078552000 0.050204000
8 -0.951355000 6.656354000 -2.780328000
1 -1.522147000 7.395973000 -2.500316000
1 -1.387868000 5.839834000 -2.459119000
8 1.769519000 6.711134000 -2.378351000
1 2.103628000 7.112196000 -3.203468000
1 0.797000000 6.611970000 -2.514711000
8 0.052367000 5.617098000 0.365041000
1 -0.698680000 6.210273000 0.159977000
1 0.162131000 5.080808000 -0.448172000
1 -0.136397000 0.506491000 4.619545000
1 -4.025729000 5.139628000 1.809631000
1 -5.343722000 4.851077000 -4.976751000
1 -6.377670000 0.210705000 -3.754479000
1 -2.063646000 -3.472858000 0.551012000
1 -5.446058000 9.084991000 -4.185734000
$end
What version of Q-Chem are you using?
With the latest version (pre-release copy of 6.0), this job runs to completion in 9.6 h on 40 cores. This is reminiscent of the discussion here,
and therefore may have been fixed in the 5.4 release (although I am not an expert on this particular part of the code).
that could be the case, i am using the 5.2 version of Q-chem, thanks for your time 