Ok I'll try that, thank you But I've used the same input before in Ubuntu only but on CPU parallelized QE and it worked fine. I've been using the same format for a long time now.
On Sat, 30 May 2020, 5:52 pm Pietro Bonfa, <pietro.bo...@unipr.it> wrote: > I see carriage returns in your input file. > > Try removing them with something like > > cat input.in | dos2unix -U > clean_input.in > > or other methods (*) > > Best regards, > Pietro > > * > https://stackoverflow.com/questions/800030/remove-carriage-return-in-unix > > On 5/30/20 2:09 PM, Yuvam Bhateja wrote: > > No no... > > It was before position > > Apparently, all the cards are getting ignored > > I've attached the input and output files. > > > > On Sat, 30 May 2020, 5:36 pm Lorenzo Paulatto, <paul...@gmail.com > > <mailto:paul...@gmail.com>> wrote: > > > > Did you put ATOMIC_SPECIES after ATOMIC_POSITIONS? > > > > -- > > Lorenzo Paulatto > > > > On Fri, 29 May 2020, 19:52 Yuvam Bhateja, <yuvam...@gmail.com > > <mailto:yuvam...@gmail.com>> wrote: > > > > Hey, > > I am running my vc-relax calculation on google colab through > > cuda compiled QE and it is showing error like - > > Serial multi-threaded version, running on 1 processor cores Fft > > bands division: nmany = 1 Reading input from espresso.opt.in > > < > https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fespresso.opt.in%2F&data=02%7C01%7Cpietro.bonfa%40unipr.it%7Caa83322239f743dd519b08d804925a85%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637264373913894320&sdata=PInYxVdtxvzbdx5c79w2B%2FwsJbXP74JhIdJZvl0S0Tc%3D&reserved=0 > > > > ignored ignored ignored ignored ignored ignored ignored ignored > > ignored ignored ignored ignored ignored ignored ignored > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Error in routine card_atomic_positions (2): ATOMIC_SPECIES must > > be present before > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... Warning: ieee_inexact is signaling 1 > > > > I tried some other calculations and a relax calc of lesser atoms > > (23 atoms) also give same error but scf cal of 2 Si atoms works > > successfully. > > > > Please, someone, help > > Regards Yuvam > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX > > (www.max-centre.eu/quantum-espresso > > < > https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Cpietro.bonfa%40unipr.it%7Caa83322239f743dd519b08d804925a85%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637264373913894320&sdata=9YCV0xRuvnCFgdqqDy7Wo7pyzvpPUUBojQtCll9TPgM%3D&reserved=0 > >) > > users mailing list users@lists.quantum-espresso.org > > <mailto:users@lists.quantum-espresso.org> > > https://lists.quantum-espresso.org/mailman/listinfo/users > > < > https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Cpietro.bonfa%40unipr.it%7Caa83322239f743dd519b08d804925a85%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637264373913904317&sdata=q7HLiaUMatdMDZ4DKEZUcDWcccOD%2FvsRbk64PA391nc%3D&reserved=0 > > > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX > > (www.max-centre.eu/quantum-espresso > > < > https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Cpietro.bonfa%40unipr.it%7Caa83322239f743dd519b08d804925a85%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637264373913904317&sdata=b7ASeYy%2BuQYFKZiEamDrEj09eseS7nE5dDxPNC4VZ54%3D&reserved=0 > >) > > users mailing list users@lists.quantum-espresso.org > > <mailto:users@lists.quantum-espresso.org> > > https://lists.quantum-espresso.org/mailman/listinfo/users > > < > https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Cpietro.bonfa%40unipr.it%7Caa83322239f743dd519b08d804925a85%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637264373913914311&sdata=otOvL01DE7bGUFGdRWhbTMfkFJLIeFFPPjpWu3P9rNk%3D&reserved=0 > > > > > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX ( > https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Cpietro.bonfa%40unipr.it%7Caa83322239f743dd519b08d804925a85%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637264373913934304&sdata=8R2BlfnNhNmJVraEfuY%2By0HyEoC9Bc3h1wwFkz77usM%3D&reserved=0 > ) > > users mailing list users@lists.quantum-espresso.org > > > https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Cpietro.bonfa%40unipr.it%7Caa83322239f743dd519b08d804925a85%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637264373913934304&sdata=ZHn3ra0SuzjvsMQ0DZOJyTC1md9XdboqIYz1SV979Jg%3D&reserved=0 > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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