Hi users, Am running mdrun on gpu . I receive an error such as=
WARNING: This run will generate roughly 38570 Mb of data WARNING: OpenMM does not support leap-frog, will use velocity-verlet integrator. WARNING: OpenMM supports only Andersen thermostat with the md/md-vv/md-vv-avek integrators. WARNING: OpenMM supports only Monte Carlo barostat for pressure coupling. WARNING: OpenMM provides contraints as a combination of SHAKE, SETTLE and CCMA. Accuracy is based on the SHAKE tolerance set by the "shake_tol" option. /bin/cat: file_loc: No such file or directory and the job is running but the nothing written into .xtc, .trr, .edr files . What could have gone wrong? -- Aiswarya B Pawar Bioinformatics Dept, Indian Institute of Science Bangalore
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