Hi
I am recently using pspw to calculate salt and I would like to calculate partial charge using esp after running optimize.
However, I got "esp: bas_rtdb_load failed" when NWChem has done "task pspw optimize" and started to run "task esp"
So my question is: Can I do esp calculation after pspw optimize? If yes, how can I do it?
Below is my input and output:
input:
echo
start NaCl
memory 1 gb
title "NaCl"
charge 0
PSPW
SIMULATION_CELL
cell_name: NaCl
boundry_conditions: periodic
lattice_vectors:
5.6200d0 0.000d0 0.000d0
0.000d0 5.6200d0 0.000d0
0.000d0 0.000d0 5.6200d0
ngrid: 32 32 32
END
END
geometry units angstroms print xyz autosym
Na 0.00000 0.00000 0.00000
Cl 2.81000 2.81000 2.81000
Na 0.00000 2.81000 2.81000
Na 2.81000 0.00000 2.81000
Na 2.81000 2.81000 0.00000
Cl 2.81000 0.00000 0.00000
Cl 0.00000 2.81000 0.00000
Cl 0.00000 0.00000 2.81000
end
PSPW
mulliken
ewald_rcut 3.0
ewald_ncut 8 #The default value of 1 needs to be increased for small cells
lmbfgs
xc pbe96
END
driver
clear
maxiter 50
END
set nwpw:cif_filename NaCl
task pspw optimize
task esp
Output after task pspw optimize:
Task times cpu: 141.9s wall: 151.9s
NWChem Input Module
-------------------
**********
* 0: esp: bas_rtdb_load failed 0
**********
0:0::: -1
(rank:0 hostname:golub318 pid:75782):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
1:1: * 1: esp: bas_rtdb_load failed 1 *:: 1
(rank:1 hostname:golub318 pid:75783):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
2:2: * 2: esp: bas_rtdb_load failed 2 *:: 2
(rank:2 hostname:golub318 pid:75784):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
4:4: * 4: esp: bas_rtdb_load failed 4 *:: 4
5:5: * 5: esp: bas_rtdb_load failed 5 *:: 5
(rank:5 hostname:golub318 pid:75787):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
7:7: * 7: esp: bas_rtdb_load failed 7 *:: 7
(rank:7 hostname:golub318 pid:75789):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
9:9: * 9: esp: bas_rtdb_load failed 9 *:: 9
(rank:9 hostname:golub318 pid:75791):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
10:10: * 10: esp: bas_rtdb_load failed 10 *:: 10
(rank:10 hostname:golub318 pid:75792):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
11:11: * 11: esp: bas_rtdb_load failed 11 *:: 11
(rank:11 hostname:golub318 pid:75793):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
12:12: * 12: esp: bas_rtdb_load failed 12 *:: 12
(rank:12 hostname:golub318 pid:75794):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
13:13: * 13: esp: bas_rtdb_load failed 13 *:: 13
(rank:13 hostname:golub318 pid:75795):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
14:14: * 14: esp: bas_rtdb_load failed 14 *:: 14
(rank:14 hostname:golub318 pid:75796):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
15:15: * 15: esp: bas_rtdb_load failed 15 *:: 15
(rank:15 hostname:golub318 pid:75797):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
16:16: * 16: esp: bas_rtdb_load failed 16 *:: 16
(rank:16 hostname:golub318 pid:75798):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
17:17: * 17: esp: bas_rtdb_load failed 17 *:: 17
(rank:17 hostname:golub318 pid:75799):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
19:19: * 19: esp: bas_rtdb_load failed 19 *:: 19
(rank:19 hostname:golub318 pid:75801):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
20:20: * 20: esp: bas_rtdb_load failed 20 *:: 20
(rank:20 hostname:golub318 pid:75802):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
21:21: * 21: esp: bas_rtdb_load failed 21 *:: 21
(rank:21 hostname:golub318 pid:75803):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
23:23: * 23: esp: bas_rtdb_load failed 23 *:: 23
(rank:23 hostname:golub318 pid:75805):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 0:: Inappropriate ioctl for device
[cli_0]: aborting job:
application called MPI_Abort(comm=0x84000007, -1) - process 0
Last System Error Message from Task 2:: Numerical result out of range
[cli_2]: aborting job:
application called MPI_Abort(comm=0x84000004, 2) - process 2
Last System Error Message from Task 9:: Numerical result out of range
[cli_9]: aborting job:
application called MPI_Abort(comm=0x84000004, 9) - process 9
Last System Error Message from Task 10:: Numerical result out of range
[cli_10]: aborting job:
application called MPI_Abort(comm=0x84000004, 10) - process 10
Last System Error Message from Task 12:: Numerical result out of range
[cli_12]: aborting job:
application called MPI_Abort(comm=0x84000004, 12) - process 12
Last System Error Message from Task 13:: Numerical result out of range
[cli_13]: aborting job:
application called MPI_Abort(comm=0x84000004, 13) - process 13
Last System Error Message from Task 14:: Numerical result out of range
[cli_14]: aborting job:
application called MPI_Abort(comm=0x84000004, 14) - process 14
Last System Error Message from Task 16:: Numerical result out of range
[cli_16]: aborting job:
application called MPI_Abort(comm=0x84000004, 16) - process 16
Last System Error Message from Task 17:: Numerical result out of range
[cli_17]: aborting job:
application called MPI_Abort(comm=0x84000004, 17) - process 17
Last System Error Message from Task 20:: Numerical result out of range
[cli_20]: aborting job:
application called MPI_Abort(comm=0x84000004, 20) - process 20
[mpiexec@golub318] HYDT_bscd_pbs_wait_for_completion (tools/bootstrap/external/pbs_wait.c:67): tm_poll(obit_event) failed with TM error 17002
[mpiexec@golub318] HYDT_bsci_wait_for_completion (tools/bootstrap/src/bsci_wait.c:23): launcher returned error waiting for completion
Thanks,
Lee, Shao-Chun
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