Molcas Forum

mcurie747

Member

Registered: 2019-12-12

Posts: 21

[SOLVED] SCF calculates but doesn't print results in OpenMolcas

Hello,
I hope all of you are doing well.
I'm having issues with OpenMolcas. After the configuration and compilation of the code, I also enabled the parallel mode installing the ga-5.7.2 package. Running some tests, I noted that the parallelization worked, so I decided to run one of my systems (see euiicp3.xyz). The thing is that the calculation is actually running but when I check the .log file, there is no information printed; I mean, the information of the GATEWAY and SEWARD modules was printed but the data about SCF was occasionally printed, that's all. I don't know if it is a problem with the processor (AMD Ryzen 9 3950X 16-Core Processor x 16) but I would like to receive any suggestion to improve my work.
Thank you

################ FILES ###################

euiicp3.xyz

67
Angstrom
Eu       0.000000000      0.000000000      0.000000000
Si      -0.869846000      3.275156000     -2.266774000
Si       2.997393000      0.214426000      2.729340000
Si      -1.971122000     -2.396598000     -2.870045000
C       -1.260365000      2.505076000     -0.638556000
C       -0.631838000      2.784641000      0.607720000
C       -1.259589000      2.058495000      1.616813000
C       -2.311695000      1.319543000      1.036361000
C       -2.303331000      1.581532000     -0.338764000
C        0.698666000      4.282149000     -2.111482000
C       -2.255502000      4.391463000     -2.860601000
C       -0.637384000      1.973380000     -3.594578000
C        2.716192000      0.220890000      0.908838000
C        2.750602000     -0.910780000      0.048889000
C        2.546826000     -0.493945000     -1.266812000
C        2.392403000      0.903833000     -1.260308000
C        2.499593000      1.348289000      0.070848000
C        2.356987000     -1.332424000      3.539056000
C       -1.401381000     -2.298061000     -1.114315000
C       -0.164797000     -2.787230000     -0.601073000
C       -0.183584000     -2.702625000      0.792810000
C       -1.424045000     -2.155664000      1.188092000
C       -2.169414000     -1.919486000      0.021133000
C       -0.560115000     -2.002476000     -4.030227000
C       -2.582703000     -4.116724000     -3.286941000
C       -3.399425000     -1.222816000     -3.167802000
C        2.316251000      1.693171000      3.582127000
C        4.828169000      0.288014000      2.856609000
H        0.045174000      3.504355000      0.757415000
H       -1.118182000      2.190372000      2.598252000
H       -3.055150000      0.878180000      1.539473000
H       -3.055251000      1.358300000     -0.960682000
H        0.542110000      5.041004000     -1.512726000
H        0.963068000      4.613754000     -2.995266000
H        1.413536000      3.719100000     -1.746678000
H       -3.113894000      3.929983000     -2.756135000
H       -2.115396000      4.613244000     -3.805369000
H       -2.262035000      5.215963000     -2.329180000
H       -1.460365000      1.448321000     -3.685662000
H        0.101070000      1.378957000     -3.344592000
H       -0.431716000      2.410343000     -4.447062000
H        3.045065000     -1.827298000      0.319633000
H        2.688651000     -1.056272000     -2.081759000
H        2.431388000      1.491481000     -2.068777000
H        2.629406000      2.301565000      0.347898000
H        2.497063000     -1.275850000      4.507799000
H        2.834992000     -2.108227000      3.183177000
H        0.512172000     -3.297724000     -1.131939000
H        0.457828000     -3.164882000      1.404363000
H       -1.791108000     -2.163801000      2.117514000
H       -3.141173000     -1.684583000      0.000676000
H        0.220212000     -2.545046000     -3.792933000
H       -0.329954000     -1.053700000     -3.955189000
H       -0.828257000     -2.202664000     -4.952042000
H       -1.836164000     -4.750803000     -3.231653000
H       -2.950138000     -4.121032000     -4.194584000
H       -3.280852000     -4.378843000     -2.650578000
H       -4.129015000     -1.430923000     -2.546994000
H       -3.716861000     -1.323277000     -4.089609000
H       -3.101102000     -0.301160000     -3.023224000
H        1.533222000     -1.600491000      3.305495000
H        2.549027000      1.657135000      4.534223000
H        1.341279000      1.707093000      3.485372000
H        5.201863000     -0.604374000      2.703895000
H        5.081119000      0.597594000      3.751694000
H        2.734204000      2.586278000      3.141586000
H        5.213115000      0.972696000      2.115375000

euiicp3.seward.inp.inp

&GATEWAY
Coord
euiicp3.xyz
Basis set
Eu.ANO-RCC...8s7p5d3f2g1h.,Si.ANO-RCC...5s4p2d1f.,C.ANO-RCC...4s3p2d1f.,H.ANO-RCC...2s.
&SEWARD
cholesky
grid  input
grid=ultrafine
end  of  grid  input

euiicp3.hf

&SCF
CHARGE
6
PRORbitals
2 1. 2
lumorb
end of input

Last edited by mcurie747 (2020-03-24 15:04:52)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] SCF calculates but doesn't print results in OpenMolcas

The output file may be buffered by the OS, try with the "-b 1" flag to pymolcas.

mcurie747

Member

Registered: 2019-12-12

Posts: 21

Re: [SOLVED] SCF calculates but doesn't print results in OpenMolcas

Thank you Ignacio! Now it works fine!