Dear all, When I try to run pwcond.x on a functionalized CNT model (200 atoms). I set ewind = 4.0, epsproj = 1.d-9, nz1 = 11. And I got a error message like the following.
******** relevant output lines ********* ngper, shell number = 5337 534 ngper, n2d = 5337 1054 --- E-Ef = 0.0000000 k = 0.0000000 0.0000000 --- ie = 1 ik = 1 *** Error in `pwcond.x': free(): invalid next size (normal): 0x0000000003f80d90 *** Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7F36C70B1777 #1 0x7F36C70B1D7E #2 0x7F36C65CFD3F #3 0x7F36C65CFCC9 #4 0x7F36C65D30D7 #5 0x7F36C660C393 #6 0x7F36C661866D #7 0x42444B in jbloch_ at jbloch.f90:216 #8 0x408EA1 in compbs_ at compbs.f90:245 #9 0x4129D1 in do_cond_ at do_cond.f90:521 #10 0x403853 in pwcond at condmain.f90:22 #11 0x7F36C65BAEC4 -------------------------------------------------------------------------- mpirun noticed that process rank 1 with PID 8321 on node east exited on signal 6 (Aborted). -------------------------------------------------------------------------- ********* end of relevant output ********** Later I run the same code on another workstation and it gives me the following error message. forrtl: severe (41): insufficient virtual memory I think this may means the model is too big for the computing resource. So, My question is how many computing resources approximately is needed for a 200 atoms system when running pwcond.x? Does change ewind and epsproj will improve the situation? Any comments will be appreciated. Thanks! Best, Yangchuan Li Graduate Research Assistant UT Austin | ME
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