I just uploaded the 4.0.2 relax -i info. I already have minfx 1.0.12 with 4.0.2. But I can't open relax on multi processor platform for either version.
On Mon, Sep 19, 2016 at 10:47 AM, Troels Emtekær Linnet < tlin...@nmr-relax.com> wrote: > Please upgrade! > > Name Installed Version Current version > minfx True 1.0.4 1.0.12 > > relax information: > Version: 2.2.5 4.0.2 > > > 2016-09-19 19:41 GMT+02:00 Mahdi, Sam <sam.mahdi....@my.csun.edu>: > >> Hi Troels, >> >> I have uploaded the bug report for the issue with running relax on >> multiple processors on my fedora 20 computer. I will upload the mpirun >> report bindings on the fedora 24 computer later today (that is not my lab >> so I don't have access to it, and the professor is not in yet). If there is >> any more info that is needed please let me know. Thanks again in advance. >> >> Sincerely, >> Sam >> >> On Mon, Sep 19, 2016 at 10:24 AM, Mahdi, Sam <sam.mahdi....@my.csun.edu> >> wrote: >> >>> Hi Troels, >>> >>> Thanks for the quick response! >>> >>> Protein 1: I will attempt to troubleshoot using the advice you gave me. >>> The problem occurs write after it indicates its writing a file for prolate >>> round_3 (so its about to start it). I will run it again and post the output >>> to give you a better idea. I'm pretty sure the output was something like >>> this >>> Over-fit spin deselection: >>> No spins have been deselected. >>> Resetting the minimisation statistics. >>> But I will double check and send you another email with the actual >>> output. >>> Protein 2: >>> I am using the sample script for dAuvergene protocol. So the only thing >>> I've changed since my previous run (the one that worked that you wrote a >>> tutorial for), was the pdb file and the data set I used. The thing I >>> suspected was causing an issue ,was the pdb file since I slightly modified >>> it, and thats really the only thing different from this run versus the >>> others. >>> >>> Also side note, if I were to deselect the spins that I don't have data >>> for or I have bad data for, that wouldn't change any of the calculations >>> correct? I never have since I assumed relax would just ignore all the amino >>> acids I don't have data for, but it may help increase the speed of my >>> calculations if I just tell relax to just ignore the spins from the start. >>> >>> Sincerely, >>> Sam >>> >>> On Mon, Sep 19, 2016 at 9:12 AM, Troels Emtekær Linnet < >>> tlin...@nmr-relax.com> wrote: >>> >>>> Hi Sam. >>>> >>>> Happy to hear you that you get some progress. >>>> >>>> Protein 1: >>>> Can you help me to find out, if you are minimizing or running >>>> Monte-Carlo simulations? >>>> This COULD be the problem: >>>> >>>> How relax works (at least how it works for relaxation dispersion): >>>> Step 1: Minimize the error for the target function. Find the parameters >>>> which best match the target function to the data, by minimizing the error. >>>> Here each individual spin minimization is handed out to a processor for >>>> calculation. >>>> >>>> Step 2: Determine the error of the minimization by monte carlo >>>> simulations. >>>> Create (Standard 500) additional datasets with a copy from the >>>> original. Modify each datapoint by an error, drawn from a gaussian >>>> distribution where the width is described by the error of measurements. >>>> Now hand out each of the datasets to the processor. Each processor >>>> should now calculate the minimization for all the spins. The minimization >>>> should be more quick, as the starting position is chosen from Step 1. >>>> >>>> Possible problem: One (or more) of the spins has really bad data. So a >>>> little change of the data makes the minimization space very different. >>>> Think of a flat table. Where should the "minimization ball" run into? >>>> Maybe you have created a small new bump in the table. This is typically for >>>> "bad" data. >>>> >>>> This could either be the measurement OR the error estimation. Relax >>>> will keep on searching for minimization. >>>> If you are "unlucky", some of the created datasets will make relax hang >>>> for a very long time. >>>> >>>> Unfortunately, it is NOT possible to ask a processor about its >>>> "current" work, when it is doing a minimization for a whole dataset. >>>> And if it was, it would create an output of 64 spins being minimized at >>>> the same time, creating a big mess, since the processors are working alone. >>>> When doing Monte-Carlo simulations, relax are quite silent. Only reporting >>>> when a whole dataset is done. >>>> >>>> Is relax stuck in Monte-Carlo simulations? >>>> >>>> Possible solution: >>>> *) Set Monte-Carlo simulations to 3 (which is minimum), and know that >>>> you have found the right minimum, but the error estimation of the >>>> parameters are wrong. >>>> *) Carefully inspect your data, deselecting all spins which have "bad >>>> data". Look at their graphs. Consider working with as few spins as >>>> possible, and work your way up! Working this way will greatly increase your >>>> productivity. >>>> >>>> Protein 2: >>>> Are you setting the bonds for the minimization manually? >>>> This looks like the upper/lower bonds are specified wrong. This is not >>>> easy to do. How are you doing it? >>>> >>>> Best >>>> Troels >>>> >>>> >>>> >>>> >>>> 2016-09-19 17:11 GMT+02:00 Mahdi, Sam <sam.mahdi....@my.csun.edu>: >>>> >>>>> Hi Troels, >>>>> >>>>> I have successfully been able to run the model-free analysis on 64 >>>>> cores. The issue appears to have been I simply did not specify the spin >>>>> number, so after looking at your tutorial and making the proper >>>>> modifications, it ran with no complications. The results are somewhat >>>>> reasonable. I decided to try to run 2 other proteins however; and I've >>>>> come >>>>> across problems for both again. >>>>> Protein 1: >>>>> I set this up just like the tutorial, and it runs with no warnings or >>>>> errors; however, the run never finishes. At round_3 for the prolate model >>>>> when it starts to minimize it just stops. I don't mean relax is stopped or >>>>> closed, I mean it stops doing any calculations. Relax is still open, and >>>>> if >>>>> I run the top command, I can still see something is going on with the >>>>> other >>>>> cores, but nothing is being calculated. The run with 64 cores is >>>>> incredibly >>>>> fast (under 4 hours), so I don't think it's loading calculations or >>>>> writing >>>>> them, and I've left it there for over 24 hours, and it's still just sorta >>>>> stuck. There are no errors, no outputs, it just says its gonna start to >>>>> minimize and then nothing happens after that. >>>>> Protein2: >>>>> This protein was a little different since the pdb structure was a >>>>> crystal structure. I had to use WhatIf to add the protons onto the pdb >>>>> file. The structure appears to load up fine, all the spins appear to be >>>>> read, data is loaded, vectors and are calculated and define, but when I >>>>> came to run the protocol this error pops up: >>>>> File "/home/sam2/relax-4.0.2/multi/processor.py", line 494, in run >>>>> self.callback.init_master(self) >>>>> File "/home/sam2/relax-4.0.2/multi/__init__.py", line 318, in >>>>> default_init_master >>>>> self.master.run() >>>>> File "/home/sam2/relax-4.0.2/relax.py", line 199, in run >>>>> self.interpreter.run(self.script_file) >>>>> File "/home/sam2/relax-4.0.2/prompt/interpreter.py", line 279, in >>>>> run >>>>> return run_script(intro=self.__intro_string, local=locals(), >>>>> script_file=script_file, show_script=self.__show_script, >>>>> raise_relax_error=self.__raise_relax_error) >>>>> File "/home/sam2/relax-4.0.2/prompt/interpreter.py", line 585, in >>>>> run_script >>>>> return console.interact(intro, local, script_file, >>>>> show_script=show_script, raise_relax_error=raise_relax_error) >>>>> File "/home/sam2/relax-4.0.2/prompt/interpreter.py", line 484, in >>>>> interact_script >>>>> exec_script(script_file, local) >>>>> File "/home/sam2/relax-4.0.2/prompt/interpreter.py", line 363, in >>>>> exec_script >>>>> runpy.run_module(module, globals) >>>>> File "/usr/lib64/python2.7/runpy.py", line 192, in run_module >>>>> fname, loader, pkg_name) >>>>> File "/usr/lib64/python2.7/runpy.py", line 72, in _run_code >>>>> exec code in run_globals >>>>> File "/home/sam2/relax-4.0.2/HdeA_script.py", line 30, in <module> >>>>> dAuvergne_protocol(pipe_name=name,pipe_bundle=pipe_bundle,di >>>>> ff_model=DIFF_MODEL,mf_models=MF_MODELS,local_tm_models=LOCA >>>>> L_TM_MODELS,grid_inc=GRID_INC,min_algor=MIN_ALGOR,mc_sim_num >>>>> =MC_NUM,conv_loop=CONV_LOOP) >>>>> File "/home/sam2/relax-4.0.2/auto_analyses/dauvergne_protocol.py", >>>>> line 246, in __init__ >>>>> self.execute() >>>>> File "/home/sam2/relax-4.0.2/auto_analyses/dauvergne_protocol.py", >>>>> line 600, in execute >>>>> self.multi_model(local_tm=True) >>>>> File "/home/sam2/relax-4.0.2/auto_analyses/dauvergne_protocol.py", >>>>> line 888, in multi_model >>>>> self.interpreter.minimise.grid_search(inc=self.grid_inc) >>>>> File "/home/sam2/relax-4.0.2/prompt/uf_objects.py", line 225, in >>>>> __call__ >>>>> self._backend(*new_args, **uf_kargs) >>>>> File "/home/sam2/relax-4.0.2/pipe_control/minimise.py", line 172, >>>>> in grid_search >>>>> model_lower, model_upper, model_inc = grid_setup(lower, upper, >>>>> inc, verbosity=verbosity, skip_preset=skip_preset) >>>>> File "/home/sam2/relax-4.0.2/pipe_control/minimise.py", line 341, >>>>> in grid_setup >>>>> elif values[i] in [None, {}, []]: >>>>> IndexError: index 0 is out of bounds for axis 0 with size 0 >>>>> I should mention this error pops up when it decided to calculate the >>>>> first spins upper and lower bounds. So this isn't at the minimization >>>>> portion of the calculation (like in the previous bug). Thanks in advance. >>>>> >>>>> Sincerely, >>>>> Sam >>>>> >>>>> On Wed, Sep 14, 2016 at 6:34 AM, Troels Emtekær Linnet < >>>>> tlin...@nmr-relax.com> wrote: >>>>> >>>>>> Hi Sam. >>>>>> >>>>>> To tackle this problem, I would advice to create another bug. >>>>>> Creation and closing of a bug "leaves trails", which maybe will help >>>>>> another person, when googling for the same problem. >>>>>> >>>>>> To help you, can you do a "relax -i" on both computers? >>>>>> That give some indication about package versions and computer setup. >>>>>> >>>>>> The first thing we need to establish, is that mpirun is working. >>>>>> We have to test the installation without relax. >>>>>> >>>>>> Can you have a look at: >>>>>> http://wiki.nmr-relax.com/OpenMPI >>>>>> >>>>>> Try the different things like: >>>>>> lscpu >>>>>> mpirun --report-bindings -np 11 echo "hello world" >>>>>> mpirun --report-bindings -np 4 relax --multi='mpi4py' >>>>>> >>>>>> When we are confident about this, then we will try make a small test >>>>>> script for relax. >>>>>> >>>>>> Please try these things at both computers, and provide 2 files with >>>>>> commands and output. >>>>>> >>>>>> Then attach it to the bug report. >>>>>> >>>>>> >>>>>> >>>>>> >>>>>> >>>>>> 2016-09-14 6:40 GMT+02:00 Mahdi, Sam <sam.mahdi....@my.csun.edu>: >>>>>> >>>>>>> Hi Troels, >>>>>>> >>>>>>> So I saw the tutorial you put, and the main problem was I had not >>>>>>> specified my data was only for the Nitrogen spins. After applying the >>>>>>> spin >>>>>>> column, my data loaded and relax ran model free with no problem. I have >>>>>>> a >>>>>>> script that starts and runs relax and model free all automatic, if you >>>>>>> wish >>>>>>> I can send it via email to you and you can upload it to the tutorial >>>>>>> wiki >>>>>>> page. So I can successfully run model-free in script mode for a >>>>>>> uni-processor. >>>>>>> The problem now with the multi-processor is that the script won't >>>>>>> load. In the bug page I uploaded a screenshot where I had input the >>>>>>> 'mpirun >>>>>>> -np 4 ../relax --multi='mpi4py' command, however I had no output. I >>>>>>> checked >>>>>>> processes running in the background, and saw that there was indeed 4 >>>>>>> processess running in the background (1 master and 3 slaves) for relax; >>>>>>> but >>>>>>> there was no output, so I was unable to load any data, or create a pipe >>>>>>> or >>>>>>> anything. This was only on the Fedora 24 computer, not the Fedora 20. On >>>>>>> the Fedora 20 computer, I was able to successfully open relax on a multi >>>>>>> processor platform. I can send the screenshots and the relax -i for both >>>>>>> computers again. I don't know why it doesn't work the fedora 24. Do you >>>>>>> know what could be causing this? >>>>>>> >>>>>>> Thanks again in advance >>>>>>> >>>>>>> On Tue, Sep 13, 2016 at 9:32 PM, Troels Emtekær Linnet < >>>>>>> tlin...@nmr-relax.com> wrote: >>>>>>> >>>>>>>> Hi Sam >>>>>>>> >>>>>>>> Can you send the mail again and include the maillist? >>>>>>>> >>>>>>>> Best Troels >>>>>>>> >>>>>>>> >>>>>>>> Den tirsdag den 13. september 2016 skrev Mahdi, Sam < >>>>>>>> sam.mahdi....@my.csun.edu>: >>>>>>>> >>>>>>>>> HI Troels, >>>>>>>>> >>>>>>>>> So I saw the tutorial you put, and the main problem was I had not >>>>>>>>> specified my data was only for the Nitrogen spins. After applying the >>>>>>>>> spin >>>>>>>>> column, my data loaded and relax ran model free with no problem. I >>>>>>>>> have a >>>>>>>>> script that starts and runs relax and model free all automatic, if >>>>>>>>> you wish >>>>>>>>> I can send it via email to you and you can upload it to the tutorial >>>>>>>>> wiki >>>>>>>>> page. So I can successfully run model-free in script mode for a >>>>>>>>> uni-processor. >>>>>>>>> The problem now with the multi-processor is that the script won't >>>>>>>>> load. In the bug page I uploaded a screenshot where I had input the >>>>>>>>> 'mpirun >>>>>>>>> -np 4 ../relax --multi='mpi4py' command, however I had no output. I >>>>>>>>> checked >>>>>>>>> processes running in the background, and saw that there was indeed 4 >>>>>>>>> processess running in the background (1 master and 3 slaves) for >>>>>>>>> relax; but >>>>>>>>> there was no output, so I was unable to load any data, or create a >>>>>>>>> pipe or >>>>>>>>> anything. This was only on the Fedora 24 computer, not the Fedora 20. >>>>>>>>> On >>>>>>>>> the Fedora 20 computer, I was able to successfully open relax on a >>>>>>>>> multi >>>>>>>>> processor platform. I can send the screenshots and the relax -i for >>>>>>>>> both >>>>>>>>> computers again. I don't know why it doesn't work the fedora 24. Do >>>>>>>>> you >>>>>>>>> know what could be causing this? >>>>>>>>> >>>>>>>>> Thanks again in advance >>>>>>>>> Sam >>>>>>>>> >>>>>>>>> On Tue, Sep 13, 2016 at 1:01 PM, Troels Emtekær Linnet < >>>>>>>>> tlin...@nmr-relax.com> wrote: >>>>>>>>> >>>>>>>>>> Hi Sam. >>>>>>>>>> >>>>>>>>>> I closed the 2 bug reports as invalid. >>>>>>>>>> >>>>>>>>>> The data is not labelled correct. >>>>>>>>>> But this can be corrected. >>>>>>>>>> >>>>>>>>>> Please see this tutorial I wrote: >>>>>>>>>> http://wiki.nmr-relax.com/Tutorial_for_model-free_analysis_s >>>>>>>>>> am_mahdi >>>>>>>>>> >>>>>>>>>> I hope this give some guidance. >>>>>>>>>> >>>>>>>>>> If you experience any new problems, please feel free to ask!! >>>>>>>>>> >>>>>>>>>> What you experience, will probably be the same for many. >>>>>>>>>> Your feedback is valuable for the development. >>>>>>>>>> >>>>>>>>>> Please wait with using mpirun and multiple processors, before you >>>>>>>>>> are absolutely sure >>>>>>>>>> that it will run on 1 processor. >>>>>>>>>> >>>>>>>>>> Bugfixing when using multiple processors is a nightmare.... >>>>>>>>>> >>>>>>>>>> Best >>>>>>>>>> Troels >>>>>>>>>> >>>>>>>>>> 2016-09-12 17:36 GMT+02:00 Mahdi, Sam <sam.mahdi....@my.csun.edu> >>>>>>>>>> : >>>>>>>>>> >>>>>>>>>>> Hi Troels, >>>>>>>>>>> >>>>>>>>>>> I just created another bug report. I simply copy pasted the >>>>>>>>>>> email, and uploaded the script files there. >>>>>>>>>>> >>>>>>>>>>> Sincerely, >>>>>>>>>>> Sam >>>>>>>>>>> >>>>>>>>>>> On Mon, Sep 12, 2016 at 5:14 AM, Troels Emtekær Linnet < >>>>>>>>>>> tlin...@nmr-relax.com> wrote: >>>>>>>>>>> >>>>>>>>>>>> Hi Sam. >>>>>>>>>>>> >>>>>>>>>>>> Can you produce another bug report. >>>>>>>>>>>> >>>>>>>>>>>> Please don't attach files to these mails as it will strain the >>>>>>>>>>>> mailinglists. >>>>>>>>>>>> >>>>>>>>>>>> Cheers >>>>>>>>>>>> Troels >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> Den lørdag den 10. september 2016 skrev Mahdi, Sam < >>>>>>>>>>>> sam.mahdi....@my.csun.edu>: >>>>>>>>>>>> >>>>>>>>>>>>> Hi Troels, >>>>>>>>>>>>> >>>>>>>>>>>>> Additional question that I had, if you could also look into >>>>>>>>>>>>> this as well on Tuesday please. I have decided to try to write a >>>>>>>>>>>>> script to >>>>>>>>>>>>> automate this whole process (since I won't be using the gui to do >>>>>>>>>>>>> model >>>>>>>>>>>>> free), and I've come across a problem. I can successfully open up >>>>>>>>>>>>> relax >>>>>>>>>>>>> using openmpi, and can load the pdb file, and assign all the >>>>>>>>>>>>> spins and >>>>>>>>>>>>> isotopes; however, it appears it will only load one data file >>>>>>>>>>>>> (the very >>>>>>>>>>>>> first one I'll have inputed in the script). I don't know if there >>>>>>>>>>>>> is a >>>>>>>>>>>>> problem with how I wrote my script. Not only will it not load the >>>>>>>>>>>>> rest of >>>>>>>>>>>>> my data sets, it won't actually run dAuvergne's protocol either, >>>>>>>>>>>>> it'll just >>>>>>>>>>>>> load the data set and exit out of the program. Attached is the >>>>>>>>>>>>> script I >>>>>>>>>>>>> wrote for relax. >>>>>>>>>>>>> >>>>>>>>>>>>> This is the output once relax has loaded >>>>>>>>>>>>> >>>>>>>>>>>>> script = 'model_free_sample_script.py' >>>>>>>>>>>>> ------------------------------------------------------------ >>>>>>>>>>>>> ---------------------------------------- >>>>>>>>>>>>> from time import asctime, localtime >>>>>>>>>>>>> from auto_analyses.dauvergne_protocol import >>>>>>>>>>>>> dAuvergne_protocol >>>>>>>>>>>>> DIFF_MODEL=['local_tm','sphere','prolate','oblate','ellipsoi >>>>>>>>>>>>> d','final'] >>>>>>>>>>>>> MF_MODELS=['m0','m1','m2','m3','m4','m5','m6','m7','m8','m9'] >>>>>>>>>>>>> LOCAL_TM_MODELS=['tm0','tm1','tm2','tm3','tm4','tm5','tm6',' >>>>>>>>>>>>> tm7','tm7','tm8','tm9'] >>>>>>>>>>>>> GRID_INC=11 >>>>>>>>>>>>> MIN_ALGOR='newton' >>>>>>>>>>>>> MC_NUM=500 >>>>>>>>>>>>> CONV_LOOP=True >>>>>>>>>>>>> pipe_bundle="mf(%s)"%asctime(localtime()) >>>>>>>>>>>>> name="origin-"+pipe_bundle >>>>>>>>>>>>> pipe.create(name,'mf',bundle=pipe_bundle) >>>>>>>>>>>>> structure.read_pdb('2d9j.pdb',set_mol_name='hRGS7') >>>>>>>>>>>>> structure.load_spins('@N',ave_pos=True) >>>>>>>>>>>>> structure.load_spins('@NE1',ave_pos=True) >>>>>>>>>>>>> structure.load_spins('@H',ave_pos=True) >>>>>>>>>>>>> structure.load_spins('@HE1',ave_pos=True) >>>>>>>>>>>>> spin.isotope('15N',spin_id='@N*') >>>>>>>>>>>>> spin.isotope('1H',spin_id='@H*') >>>>>>>>>>>>> relax_data.read(ri_id='R1_Agnes',ri_type='R1',frq=599.642*1e6, >>>>>>>>>>>>> file='R1_Agnes',res_num_col=1,data_col=2,error_col=3) >>>>>>>>>>>>> relax_data.read(ri_id='R2_Agnes',ri_type='R2',frq=599.642*1e6, >>>>>>>>>>>>> file='R2_Agnes',res_num_col=1,data_col=2,error_col=3) >>>>>>>>>>>>> relax_data.read(ri_id='ssNOE_Agnes',ri_type='NOE',frq=599.642*1e6, >>>>>>>>>>>>> file='ssNOE_Agnes',res_num_col=1,data_col=2,error_col=3) >>>>>>>>>>>>> relax_data.read(ri_id='R1_NMRFAM',ri_type='R1',frq=799.642*1e6, >>>>>>>>>>>>> file='R1_NMRFAM',res_num_col=1,data_col=2,error_col=3) >>>>>>>>>>>>> relax_data.read(ri_id='R2_NMRFAM',ri_type='R2',frq=799.642*1e6, >>>>>>>>>>>>> file='R2_NMRFAM',res_num_col=1,data_col=2,error_col=3) >>>>>>>>>>>>> relax_data.read(ri_id='ssNOE_NMRFAM',ri_type='NOE',frq=799.642*1e6, >>>>>>>>>>>>> file='ssNOE_NMRFAM',res_num_col=1,data_col=2,error_col=3) >>>>>>>>>>>>> interatom.define(spin_id1='@N',spin_id2='@H', >>>>>>>>>>>>> direct_bond=True) >>>>>>>>>>>>> interatom.define(spin_id1='@NE1',spin_id2='@HE1', >>>>>>>>>>>>> direct_bond=True) >>>>>>>>>>>>> interatom.set_dist(spin_id1='@N*',spin_id2='@H*',ave_dist=1. >>>>>>>>>>>>> 02*1e-10) >>>>>>>>>>>>> interatom.unit_vectors() >>>>>>>>>>>>> value.set(-172*1e-6,'csa',spin_id='@N*') >>>>>>>>>>>>> dAuvergne_protocol(pipe_name=name,pipe_bundle=pipe_bundle,di >>>>>>>>>>>>> ff_model=DIFF_MODEL,mf_models=MF_MODELS,local_tm_models=LOCA >>>>>>>>>>>>> L_TM_MODELS,grid_inc=GRID_INC,min_algor=MIN_ALGOR,mc_sim_num >>>>>>>>>>>>> =MC_NUM,conv_loop=CONV_LOOP) >>>>>>>>>>>>> >>>>>>>>>>>>> So it indicates that my script has loaded. However, after it >>>>>>>>>>>>> loads the spins from the pdb file, this is what happens after my >>>>>>>>>>>>> first data >>>>>>>>>>>>> set has been loaded: >>>>>>>>>>>>> >>>>>>>>>>>>> relax> relax_data.read(ri_id='R1_Agnes', ri_type='R1', >>>>>>>>>>>>> frq=599642000.0, file='R1_Agnes', dir=None, spin_id_col=None, >>>>>>>>>>>>> mol_name_col=None, res_num_col=1, res_name_col=None, >>>>>>>>>>>>> spin_num_col=None, >>>>>>>>>>>>> spin_name_col=None, data_col=2, error_col=3, sep=None, >>>>>>>>>>>>> spin_id=None) >>>>>>>>>>>>> Opening the file 'R1_Agnes' for reading. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['Residue', 'R1', >>>>>>>>>>>>> 'Error'] is invalid, the residue number data 'Residue' is invalid. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['1'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['2'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['3'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['4'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['5'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['6'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['7'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['8'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['9'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['10'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['11'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['16'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['17'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['18'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['21'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['22'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['23'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['26'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['27'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['28'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['31'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['40'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['46'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['58'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['61'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['62'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['63'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['73'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['76'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['79'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['81'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['82'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['85'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['94'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['97'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['99'] is invalid, >>>>>>>>>>>>> the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['106'] is >>>>>>>>>>>>> invalid, the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['115'] is >>>>>>>>>>>>> invalid, the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['121'] is >>>>>>>>>>>>> invalid, the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['126'] is >>>>>>>>>>>>> invalid, the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['127'] is >>>>>>>>>>>>> invalid, the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['134'] is >>>>>>>>>>>>> invalid, the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['135'] is >>>>>>>>>>>>> invalid, the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['136'] is >>>>>>>>>>>>> invalid, the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['137'] is >>>>>>>>>>>>> invalid, the data is missing. >>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['139'] is >>>>>>>>>>>>> invalid, the data is missing. >>>>>>>>>>>>> >>>>>>>>>>>>> RelaxError: The spin ID '#hRGS7:12' corresponds to multiple >>>>>>>>>>>>> spins, including '#hRGS7:12@N' and '#hRGS7:12@H'. >>>>>>>>>>>>> crowlab: [~/relax-4.0.2]> >>>>>>>>>>>>> >>>>>>>>>>>>> As you can see, I have all 6 data sets set to load, but only >>>>>>>>>>>>> the very first one appears to do so, and after it loads, it just >>>>>>>>>>>>> exits out >>>>>>>>>>>>> of relax. Again, I don't know if this is a problem with how I >>>>>>>>>>>>> wrote the >>>>>>>>>>>>> script. The Relax_script1 is the one that I load up to run the >>>>>>>>>>>>> whole thing. >>>>>>>>>>>>> The model free script.py is just the script it reads once relax >>>>>>>>>>>>> has opened >>>>>>>>>>>>> up. Again, I can see all the spins are properly loaded, and the >>>>>>>>>>>>> isotopes >>>>>>>>>>>>> are set. It just everything after the first data set that doesn't >>>>>>>>>>>>> load. >>>>>>>>>>>>> Thanks again in advance. >>>>>>>>>>>>> >>>>>>>>>>>>> Sincerely, >>>>>>>>>>>>> Sam >>>>>>>>>>>>> >>>>>>>>>>>>> On Thu, Sep 8, 2016 at 10:15 AM, Mahdi, Sam < >>>>>>>>>>>>> sam.mahdi....@my.csun.edu> wrote: >>>>>>>>>>>>> >>>>>>>>>>>>>> Hi Troels, >>>>>>>>>>>>>> >>>>>>>>>>>>>> Thank you so much. If there is any extra info you need please >>>>>>>>>>>>>> let me know. >>>>>>>>>>>>>> >>>>>>>>>>>>>> Sincerely, >>>>>>>>>>>>>> Sam >>>>>>>>>>>>>> >>>>>>>>>>>>>> On Thu, Sep 8, 2016 at 9:12 AM, Troels Emtekær Linnet < >>>>>>>>>>>>>> tlin...@nmr-relax.com> wrote: >>>>>>>>>>>>>> >>>>>>>>>>>>>>> Hi Sam. >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> I will have some time on Tuesday, and then I will look at it. >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> Best >>>>>>>>>>>>>>> Troels >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> Den onsdag den 7. september 2016 skrev Mahdi, Sam < >>>>>>>>>>>>>>> sam.mahdi....@my.csun.edu>: >>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> Hello Troels, >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> I uploaded all the files, and even added in the entire >>>>>>>>>>>>>>>> output that i recieved using model free in script mode. I >>>>>>>>>>>>>>>> didn't know if >>>>>>>>>>>>>>>> all the files uploaded need to have that link, so only the >>>>>>>>>>>>>>>> initial files >>>>>>>>>>>>>>>> that were uploaded it, have it. >>>>>>>>>>>>>>>> Thank you in advance for your help! >>>>>>>>>>>>>>>> Sincerely, >>>>>>>>>>>>>>>> Sam >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> On Wed, Sep 7, 2016 at 12:41 AM, Troels Emtekær Linnet < >>>>>>>>>>>>>>>> tlin...@nmr-relax.com> wrote: >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> Hi Sam. >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> You should be able to upload more files after the initial >>>>>>>>>>>>>>>>> upload. >>>>>>>>>>>>>>>>> In the comment thread, please also make a link to this >>>>>>>>>>>>>>>>> discussion. >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> https://mail.gna.org/public/re >>>>>>>>>>>>>>>>> lax-users/2016-09/threads.html#00001 >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> Best >>>>>>>>>>>>>>>>> Troels >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> 2016-09-06 19:10 GMT+02:00 Mahdi, Sam < >>>>>>>>>>>>>>>>> sam.mahdi....@my.csun.edu>: >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> Thank you for your reply. When I come to upload my data >>>>>>>>>>>>>>>>>> though, I see there are only 4 available slots I can upload >>>>>>>>>>>>>>>>>> my data. I have >>>>>>>>>>>>>>>>>> a total of 6 data files however, that need to be uploaded (3 >>>>>>>>>>>>>>>>>> of each >>>>>>>>>>>>>>>>>> frequency). I also need to upload the relax -i of 2 >>>>>>>>>>>>>>>>>> different computers, >>>>>>>>>>>>>>>>>> and the script file I've been using for a total of 9 files >>>>>>>>>>>>>>>>>> that need to be >>>>>>>>>>>>>>>>>> uploaded. Is there a way to increase the amount I can >>>>>>>>>>>>>>>>>> upload, or can I >>>>>>>>>>>>>>>>>> upload more after the initial submission? >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> On Mon, Sep 5, 2016 at 2:46 AM, Troels Emtekær Linnet < >>>>>>>>>>>>>>>>>> tlin...@nmr-relax.com> wrote: >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> Hi Sam. >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> To solve this problem, it would be easier to have access >>>>>>>>>>>>>>>>>>> to some of your data. >>>>>>>>>>>>>>>>>>> Can you upload to: https://gna.org/bugs/?group=relax >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> Take each of your data files, and delete all data, >>>>>>>>>>>>>>>>>>> except 2 spins. >>>>>>>>>>>>>>>>>>> Also provide your script file, or a description of which >>>>>>>>>>>>>>>>>>> button you press in the GUI. >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> Please also provide information about your system with: >>>>>>>>>>>>>>>>>>> relax -i >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> Then I will make a tutorial for you. To be added here: >>>>>>>>>>>>>>>>>>> http://wiki.nmr-relax.com/Category:Tutorials >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> If there is a problem in relax, I will write a >>>>>>>>>>>>>>>>>>> systemtest which will solve the problem. >>>>>>>>>>>>>>>>>>> And the problem will never return. >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> If this a user error, the tutorial should help to >>>>>>>>>>>>>>>>>>> prevent this, and would be the first step before >>>>>>>>>>>>>>>>>>> adding/modifying the manual. >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> Regarding using mpirun. >>>>>>>>>>>>>>>>>>> Have a look at this page. Maybe it helps. >>>>>>>>>>>>>>>>>>> http://wiki.nmr-relax.com/OpenMPI >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> Cheers. >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> 2016-09-03 4:13 GMT+02:00 Mahdi, Sam < >>>>>>>>>>>>>>>>>>> sam.mahdi....@my.csun.edu>: >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> Hello everyone, >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> So I was able to set up and run the dauvergne_protocol >>>>>>>>>>>>>>>>>>>> successfully by >>>>>>>>>>>>>>>>>>>> using the script in the wiki. The problem I have come >>>>>>>>>>>>>>>>>>>> across now is the >>>>>>>>>>>>>>>>>>>> program doesn't seem to read my data. Using the gui >>>>>>>>>>>>>>>>>>>> interface I was able to >>>>>>>>>>>>>>>>>>>> successfully load my data and run it. When I upload my >>>>>>>>>>>>>>>>>>>> data using the >>>>>>>>>>>>>>>>>>>> script command: >>>>>>>>>>>>>>>>>>>> relax_data.read(ri_id='R1_Agne >>>>>>>>>>>>>>>>>>>> s',ri_type='R1',frq=599.642*1e6, >>>>>>>>>>>>>>>>>>>> file='R1_Agnes',res_num_col=1,data_col=2,error_col=3) >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> The output file simply gives errors for amino acids I >>>>>>>>>>>>>>>>>>>> don't have data for: >>>>>>>>>>>>>>>>>>>> RelaxWarning: The sequence data in the line ['1'] is >>>>>>>>>>>>>>>>>>>> invalid, the data is >>>>>>>>>>>>>>>>>>>> missing. >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> This is fine as relax just ignores these values and >>>>>>>>>>>>>>>>>>>> continues its >>>>>>>>>>>>>>>>>>>> calculations. I only receive this warning for values I >>>>>>>>>>>>>>>>>>>> don't have data for. >>>>>>>>>>>>>>>>>>>> This is the same thing I got when using the gui >>>>>>>>>>>>>>>>>>>> interface (the gui however >>>>>>>>>>>>>>>>>>>> showed my values that I have data for and the residue >>>>>>>>>>>>>>>>>>>> it corresponds to, >>>>>>>>>>>>>>>>>>>> using the script I don't receive such an output, I >>>>>>>>>>>>>>>>>>>> don't know whether this >>>>>>>>>>>>>>>>>>>> is normal or not). However, since I don't get this >>>>>>>>>>>>>>>>>>>> warning for every amino >>>>>>>>>>>>>>>>>>>> acid, I assume this means it has read the values for >>>>>>>>>>>>>>>>>>>> the other amino acids. >>>>>>>>>>>>>>>>>>>> All of my data is the same, relax warnings only pop up >>>>>>>>>>>>>>>>>>>> for amino acids that >>>>>>>>>>>>>>>>>>>> I don't have data for. The problem is, when I enter the >>>>>>>>>>>>>>>>>>>> dAuvergne protocol, >>>>>>>>>>>>>>>>>>>> I get the protocol working, it starts running local_tm >>>>>>>>>>>>>>>>>>>> however it appears >>>>>>>>>>>>>>>>>>>> none of my data has been uploaded: >>>>>>>>>>>>>>>>>>>> RelaxWarning: The spin '#hRGS7:2@N' has been >>>>>>>>>>>>>>>>>>>> deselected because of missing >>>>>>>>>>>>>>>>>>>> relaxation data >>>>>>>>>>>>>>>>>>>> RelaxWarning: The spin '#hRGS7:3@N' has been >>>>>>>>>>>>>>>>>>>> deselected because of missing >>>>>>>>>>>>>>>>>>>> relaxation data >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> And I get that warning for every single amino acid. >>>>>>>>>>>>>>>>>>>> From the output, it >>>>>>>>>>>>>>>>>>>> appears to have read the file since it knows exactly >>>>>>>>>>>>>>>>>>>> which amino acids I >>>>>>>>>>>>>>>>>>>> don't have data for, but I don't know why when it comes >>>>>>>>>>>>>>>>>>>> to running the >>>>>>>>>>>>>>>>>>>> protocol, it tells me I havn't inputed any data. I have >>>>>>>>>>>>>>>>>>>> typed everything >>>>>>>>>>>>>>>>>>>> directly according to the script from the wiki. From >>>>>>>>>>>>>>>>>>>> running the protoco, >>>>>>>>>>>>>>>>>>>> it appears everything has properly been uploaded, >>>>>>>>>>>>>>>>>>>> structure data, magnetic >>>>>>>>>>>>>>>>>>>> dipole interactions, csa, the data pipe, the analysis >>>>>>>>>>>>>>>>>>>> variables, the python >>>>>>>>>>>>>>>>>>>> module imports, and setting up the spins from the pdb >>>>>>>>>>>>>>>>>>>> file. It appears the >>>>>>>>>>>>>>>>>>>> only error is from loading the actual relaxation data. >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> On a completely unrelated side note, I have been >>>>>>>>>>>>>>>>>>>> attempting to run relax on >>>>>>>>>>>>>>>>>>>> multiple processors. I have tried 2 different >>>>>>>>>>>>>>>>>>>> computers, both fedora linux. >>>>>>>>>>>>>>>>>>>> I have mpi4py and openmpi downloaded on both. On one, I >>>>>>>>>>>>>>>>>>>> can get relax on >>>>>>>>>>>>>>>>>>>> multiple cores working (havn't been able to >>>>>>>>>>>>>>>>>>>> successfully run it due to >>>>>>>>>>>>>>>>>>>> being unable to upload any data properly). On the other >>>>>>>>>>>>>>>>>>>> however, I type in >>>>>>>>>>>>>>>>>>>> the mpirun -np --multi='mpi4py' script, but I get no >>>>>>>>>>>>>>>>>>>> output. I can see that >>>>>>>>>>>>>>>>>>>> it's running in the background (top command), but >>>>>>>>>>>>>>>>>>>> nothing pops up, no text >>>>>>>>>>>>>>>>>>>> command, nothing. I typed the same mpirun with the >>>>>>>>>>>>>>>>>>>> --gui, but that opened >>>>>>>>>>>>>>>>>>>> up nothing. On a uni-processor (typing in the exact >>>>>>>>>>>>>>>>>>>> same command without >>>>>>>>>>>>>>>>>>>> indicating how many cores i.e. no -np --multi='mpi4py') >>>>>>>>>>>>>>>>>>>> it works just fine, >>>>>>>>>>>>>>>>>>>> so I don't think its my openmpi that's an issue. I >>>>>>>>>>>>>>>>>>>> don't know whether this >>>>>>>>>>>>>>>>>>>> is an issue with my mpi4py or a personal computer issue >>>>>>>>>>>>>>>>>>>> (since on the other >>>>>>>>>>>>>>>>>>>> computer relax runs just fine on multiple cores). >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> Sincerely, >>>>>>>>>>>>>>>>>>>> Sam >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> P.S. when I do enter the top command to see what's >>>>>>>>>>>>>>>>>>>> running. My master shows >>>>>>>>>>>>>>>>>>>> mpirun, and the 3 slaves display python when I put -np >>>>>>>>>>>>>>>>>>>> 4, so I know >>>>>>>>>>>>>>>>>>>> something is running in the background. I have 8 cores. >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> On Wed, Aug 31, 2016 at 6:49 PM, Mahdi, Sam < >>>>>>>>>>>>>>>>>>>> sam.mahdi....@my.csun.edu> >>>>>>>>>>>>>>>>>>>> wrote: >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> > Hello everyone, >>>>>>>>>>>>>>>>>>>> > >>>>>>>>>>>>>>>>>>>> > I am attempting to run relax on a multi-processor >>>>>>>>>>>>>>>>>>>> mode. I have been able >>>>>>>>>>>>>>>>>>>> > to successfully set-up relax to operate in a >>>>>>>>>>>>>>>>>>>> multi-processor mode by using >>>>>>>>>>>>>>>>>>>> > the mpirun -np #ofprocessors /location/of/relax >>>>>>>>>>>>>>>>>>>> --multi='mpi4py' >>>>>>>>>>>>>>>>>>>> > >>>>>>>>>>>>>>>>>>>> > The problem I encounter is when using the --tee log >>>>>>>>>>>>>>>>>>>> dauvergne_protocol.py >>>>>>>>>>>>>>>>>>>> > command. I receive this error >>>>>>>>>>>>>>>>>>>> > RelaxError: the script file 'dauvergne_protocol.py' >>>>>>>>>>>>>>>>>>>> does not exist >>>>>>>>>>>>>>>>>>>> > >>>>>>>>>>>>>>>>>>>> > I located the script file and tried to direct to it's >>>>>>>>>>>>>>>>>>>> path >>>>>>>>>>>>>>>>>>>> > mpirun /usr/local/Relax/relax-2.2.5/relax >>>>>>>>>>>>>>>>>>>> --multi='mpi4py' --tee log >>>>>>>>>>>>>>>>>>>> > /usr/local/Relax/relax-2.2.5/a >>>>>>>>>>>>>>>>>>>> uto-analyses/dauvergne_protocol.py >>>>>>>>>>>>>>>>>>>> > >>>>>>>>>>>>>>>>>>>> > But i received this error >>>>>>>>>>>>>>>>>>>> > RelaxError: the script file >>>>>>>>>>>>>>>>>>>> '/usr/local/Relax/relax-2.2.5/ >>>>>>>>>>>>>>>>>>>> > auto-analyses/dauvergne_protocol.py' does not exist. >>>>>>>>>>>>>>>>>>>> > >>>>>>>>>>>>>>>>>>>> > Even though I have the script, it doesn't seem to be >>>>>>>>>>>>>>>>>>>> able to locate it. >>>>>>>>>>>>>>>>>>>> > >>>>>>>>>>>>>>>>>>>> > On a side note, in the manual, one dash doesn't >>>>>>>>>>>>>>>>>>>> actually run the command. >>>>>>>>>>>>>>>>>>>> > I.e. in the manual it displays -multi='mpi4py' . What >>>>>>>>>>>>>>>>>>>> it should be is >>>>>>>>>>>>>>>>>>>> > --multi='mpi4py' . The same goes for -tee. It should >>>>>>>>>>>>>>>>>>>> be --tee. >>>>>>>>>>>>>>>>>>>> > >>>>>>>>>>>>>>>>>>>> > Sincerely, >>>>>>>>>>>>>>>>>>>> > Sam >>>>>>>>>>>>>>>>>>>> > >>>>>>>>>>>>>>>>>>>> _______________________________________________ >>>>>>>>>>>>>>>>>>>> relax (http://www.nmr-relax.com) >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> This is the relax-users mailing list >>>>>>>>>>>>>>>>>>>> relax-users@gna.org >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> To unsubscribe from this list, get a password >>>>>>>>>>>>>>>>>>>> reminder, or change your subscription options, >>>>>>>>>>>>>>>>>>>> visit the list information page at >>>>>>>>>>>>>>>>>>>> https://mail.gna.org/listinfo/relax-users >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>> >>>>>>>>> >>>>>>> >>>>>> >>>>> >>>> >>> >> > _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-users mailing list relax-users@gna.org To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-users