Charm++> No provisioning arguments specified. Running with a single PE. Use +auto-provision to fully subscribe resources or +p1 to silence this message. Charm++: standalone mode (not using charmrun) Charm++> Running in Multicore mode: 1 threads (PEs) Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.10.0-rc2-9-g717093c-namd-charm-6.10.0-build-2019-Oct-31-14158 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 hosts (2 sockets x 28 cores x 2 PUs = 112-way SMP) Charm++> cpu topology info is gathered in 0.009 seconds. Info: NAMD Git-2019-12-13 for Linux-x86_64-multicore Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 61000 for multicore-linux-x86_64-iccstatic Info: Built Fri Dec 13 02:06:04 CST 2019 by jim on belfast.ks.uiuc.edu Info: 1 NAMD Git-2019-12-13 Linux-x86_64-multicore 1 bogon xzhfood Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0155794 s CkLoopLib is used in SMP with simple dynamic scheduling (converse-level notification) Info: 64.1562 MB of memory in use based on /proc/self/stat Info: Configuration file is YZZ-config.ORCA-1.namd Info: Working in the current directory /home/xzhfood/mdsim/YZZ-namd/YZZ-QM-MM TCL: Suspending until startup complete. ERROR: The following variables were set in the ERROR: configuration file but are NOT VALID ERROR: Continuing FATAL ERROR: ERROR(S) IN THE CONFIGURATION FILE