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From: | İbrahim İnanç |
Subject: | [ESPResSo] analyze pressure and energy problems |
Date: | Mon, 15 Jun 2009 11:21:56 +0300 |
User-agent: | Thunderbird 2.0.0.6 (Windows/20070728) |
Hello, I have two questions about the program..I would be very happy if you could help me. First question is I can not calculate pressure in nvt system. Somehow the program is exited with below error message; One of the processes started by mpirun has exited with a nonzero exit code. This typically indicates that the process finished in error. If your process did not finish in error, be sure to include a "return 0" or "exit(0)" in your C code before exiting the application. PID 24522 failed on node n0 (127.0.0.1) due to signal 7. I also tried tutorial.tcl and the code could not iclude pressure coming from the coulomb interaction with the same parameters in the sample scripts.. Second question is I can not put integration time step as 1 for my code. The details of my system and code is as below: I want to simulate polybutadiene with 32 chains of 128 carbon atoms (32 rep. unit x 4). I changed the units in order to have the real atomic units. But somehow when I put analyze energy command it gives the below error message specially for higher integration steps or higher temperatures.. domain error: argument not in valid range while executing "expr [analyze energy kinetic]" ("while" body line 8) invoked from within "while { $i<$n_cycle} { integrate $n_steps When I reduce the temperature to 0.1 then it does the analyze and give numerical results for delt=1. When I remove the analyze command there is no problem, espresso does the integrations.. Notes: I normalized the input potential coefficient with kbT and mass accordingly so that when I put 1 as integration time step it corresponds to 1 fs. The code info of my Espresso version is below; ESPResSo: 2.0.5e, Last Change: December 20th, 2007 { Compilation status { MPI lam } { FFTW3 } { PARTIAL_PERIODIC } { ELECTROSTATICS } { ROTATION } { MASS } { EXTERNAL_FORCES } { CONSTRAINTS } { EXCLUSIONS } { COMFORCE } { COMFIXED } { TABULATED } { LENNARD_JONES } { LENNARD_JONES_GENERIC } { MORSE } { BUCKINGHAM } { SOFT_SPHERE } { LJCOS } { BOND_ANGLE_COSINE } { NPT } } { Debug status { MPI_CORE FORCE_CORE } } Thanks... ibrahim inanc Phd. Student Materials Science and Engineering Sabanci University MDBF, Orhanli Tuzla 34956 İstanbul, Turkey |
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