Hi All. Although this is the "running NWChem" section, it may be that my problem lies in compilations. I've been trying to compile and run NWChem with Intel MKL BLAS and ScaLAPACK. Both compile successfully, and with BLAS alone the code runs successfully also. For ScaLAPACK however, I get a number of error messages. I've searched for these messages in other threads, but haven't found solutions. Here is the out file from the point that I start to receive warnings and errors (as compared to the non-ScaLAPACK run that works):
WARNING : Found 702 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 0.00000E+00
Largest S eigenvalue : 0.00000E+00
!! The overlap matrix has 702 vectors deemed linearly dependent with
eigenvalues:
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0:0:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:0 hostname:n017 pid:15607):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
2:2:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:2 hostname:n017 pid:15609):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
5:5:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:5 hostname:n018 pid:15898):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
12:12:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:12 hostname:n008 pid:30328):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
11:11:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:11 hostname:n019 pid:13369):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
23:23:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:23 hostname:n016 pid:18750):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
29:29:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:29 hostname:n009 pid:124701):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
13:13:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:13 hostname:n008 pid:30330):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
1:1:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:1 hostname:n017 pid:15606):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
6:6:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:6 hostname:n018 pid:15896):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
24:24:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:24 hostname:n015 pid:23657):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
28:28:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:28 hostname:n009 pid:124700):ARMCI Drank 21 in job 1 n017_37473 caused collective abort of all ranks
exit status of rank 21: killed by signal 9
ASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
14:14:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:14 hostname:n008 pid:30329):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
25:25:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:25 hostname:n015 pid:23659):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
26:26:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:26 hostname:n015 pid:23658):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
3:3:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:3 hostname:n017 pid:15608):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
8:8:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:8 hostname:n019 pid:13371):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
17:17:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:17 hostname:n014 pid:24858):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
7:7:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:7 hostname:n018 pid:15899):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
16:16:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:16 hostname:n014 pid:24857):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
15:15:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:15 hostname:n008 pid:30331):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
31:31:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:31 hostname:n009 pid:124703):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
18:18:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:18 hostname:n014 pid:24860):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
4:4:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:4 hostname:n018 pid:15897):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
10:10:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:10 hostname:n019 pid:13372):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
21:21:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:21 hostname:n016 pid:18751):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
22:22:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:22 hostname:n016 pid:18752):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
9:9:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:9 hostname:n019 pid:13370):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
30:30:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:30 hostname:n009 pid:124702):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
27:27:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:27 hostname:n015 pid:23656):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
19:19:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:19 hostname:n014 pid:24859):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
20:20:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:20 hostname:n016 pid:18749):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
rank 27 in job 1 n017_37473 caused collective abort of all ranks
exit status of rank 27: killed by signal 9
rank 31 in job 1 n017_37473 caused collective abort of all ranks
exit status of rank 31: killed by signal 9
rank 29 in job 1 n017_37473 caused collective abort of all ranks
exit status of rank 29: killed by signal 9
rank 11 in job 1 n017_37473 caused collective abort of all ranks
exit status of rank 11: killed by signal 9
rank 19 in job 1 n017_37473 caused collective abort of all ranks
exit status of rank 19: killed by signal 9
rank 7 in job 1 n017_37473 caused collective abort of all ranks
exit status of rank 7: killed by signal 9
rank 6 in job 1 n017_37473 caused collective abort of all ranks
exit status of rank 6: killed by signal 9
rank 15 in job 1 n017_37473 caused collective abort of all ranks
exit status of rank 15: killed by signal 9
rank 13 in job 1 n017_37473 caused collective abort of all ranks
exit status of rank 13: killed by signal 9
rank 3 in job 1 n017_37473 caused collective abort of all ranks
exit status of rank 3: killed by signal 9
Any ideas? Here is my submission file:
RESTART comp1-arm
SCRATCH_DIR ./tmp
PERMANENT_DIR ./perm
MEMORY total 4 gb
ECCE_PRINT ./ecce/react
ECHO
#
geometry noautosym nocenter
o -10.28637712 4.61966189 -5.39287590
c -11.11768366 5.42635357 -4.95534853
n -12.34472699 5.02944581 -4.54153201
c -12.79877547 3.64703492 -4.58111847
c -10.80560699 6.90779147 -4.84320506
h -12.98964026 5.73432269 -4.21361480
h -13.67842060 3.54590380 -5.22564896
h -13.04967199 3.29232606 -3.57572536
h -11.98682453 3.04302516 -4.98545846
h -11.65514108 7.51228854 -4.51277437
h -10.46778430 7.27176047 -5.81797717
h -9.98227841 7.04496553 -4.13418092
C -4.12932144 -1.32356068 -0.51535190
C -3.11469791 -0.28811770 -0.49542853
N -1.87026718 -0.87349486 -0.39190481
C -2.06822120 -2.23092771 -0.34033812
C -3.48615111 -2.51869935 -0.41109388
C -3.39702040 1.08771162 -0.54440414
C -2.39781435 2.07556797 -0.45055101
N -1.02576984 1.85740329 -0.41186836
C -0.41919738 3.09892718 -0.31296902
C -1.43386732 4.12245305 -0.29056459
C -2.64492263 3.49390384 -0.38012744
C 0.96612659 3.33031608 -0.28899847
C 1.96136004 2.35654679 -0.29525918
N 1.76104914 1.00039198 -0.31206960
C 3.01421343 0.42929712 -0.23521765
C 4.02563850 1.46345288 -0.19640032
C 3.37605648 2.65695569 -0.23517723
Fe -0.06215314 0.06114262 -0.34777075
S -0.08783199 -0.07132045 1.94350118
C 0.03880520 1.60548511 2.66619446
C 3.29661517 -0.93523022 -0.16698766
C 2.27956424 -1.91587252 -0.18863847
N 0.91501850 -1.70975770 -0.29360814
C 0.31239074 -2.94511637 -0.22200728
C 1.32835229 -3.96998988 -0.09661871
C 2.53390641 -3.33803953 -0.07738927
C -1.06943901 -3.20815061 -0.24027885
H 4.32763725 -1.26001754 -0.08622430
H 1.12776273 -5.03219751 -0.02706819
H 5.09124752 1.27771733 -0.14045103
H 3.79516289 3.65547020 -0.21660655
H 1.28680157 4.36707453 -0.24805465
H -1.23748736 5.18528484 -0.21728631
H -3.62905082 3.94727847 -0.38989322
H -4.43251381 1.40415345 -0.60321816
H -5.19459805 -1.13963899 -0.58757060
H -3.91602916 -3.51268692 -0.38476153
H -1.38090029 -4.24615634 -0.18399558
H 3.51906181 -3.77996159 0.01034955
H 0.03011143 1.49274866 3.75568550
H 0.97150940 2.09821362 2.37530399
H -0.80232522 2.24157464 2.37456831
O -0.13370537 -0.07547497 -2.29722943
C -2.62791541 -0.75800577 -4.55346316
C -3.27850339 0.57341869 -4.32153024
O -2.57553401 1.55451272 -3.88680579
O -4.50001955 0.68508625 -4.61712346
H -2.11322403 -0.72883836 -5.52262805
H -3.38079880 -1.54673871 -4.58476177
H -1.87517665 -0.96646837 -3.78492054
N -5.82960322 2.76932443 -4.77491187
C -5.39516066 4.01123413 -5.17312018
C -6.48868822 4.79512904 -5.44191116
N -7.59023544 3.99606843 -5.19137545
C -7.15587179 2.78306122 -4.79876330
C -6.55138622 6.21336318 -5.90979152
H -7.05292302 6.86430989 -5.18302896
H -5.53789700 6.59508129 -6.05593078
H -7.08689056 6.30304463 -6.86254586
H -8.57714003 4.27840823 -5.29310307
H -7.79727665 1.95152453 -4.55076624
H -5.14630186 1.84290928 -4.60452876
H -4.34254451 4.24233399 -5.23347655
O -0.33248569 1.22934597 -2.99542758
H -0.41818518 1.81839853 -2.21030302
H -1.50545023 1.29045642 -3.48991824
bqH -0.11986114 6.35784586 -3.69020299
bqH -1.22429083 5.82823172 -4.79548340
bqH -0.21443627 5.72879747 -4.46131480
end
#
geometry adjust noautosym nocenter
ZCOORD
# O-O scission
bond 55 76
# His:N-H
bond 63 74
# Glu:O2-H
bond 58 78
# distal O-H
bond 76 78
# Fe-O
bond 30 55
#System Orientation Constraints
bond 18 79 constant
bond 24 79 constant
bond 33 79 constant
bond 39 79 constant
bond 56 79 constant
bond 68 79 constant
angle 18 79 80 constant
angle 24 79 80 constant
angle 33 79 80 constant
angle 39 79 80 constant
angle 56 79 80 constant
angle 68 79 80 constant
torsion 18 79 80 81 constant
torsion 24 79 80 81 constant
torsion 33 79 80 81 constant
torsion 39 79 80 81 constant
torsion 56 79 80 81 constant
torsion 68 79 80 81 constant
angle 68 65 80 constant
#fix ghost atoms as well
bond 56 80 constant
bond 56 81 constant
bond 68 80 constant
bond 68 81 constant
bond 80 18 constant
bond 81 18 constant
angle 81 18 24 constant
angle 80 18 24 constant
angle 81 18 24 constant
torsion 79 18 24 33 constant
torsion 80 18 24 33 constant
torsion 81 18 24 33 constant
#
bond 80 79 constant
bond 81 79 constant
bond 80 81 constant
#
#fix orientation of ASP
angle 2 66 67 constant
angle 3 66 67 constant
angle 5 66 67 constant
torsion 5 2 66 67 constant
torsion 3 2 66 67 constant
end
end
#
BASIS spherical
* library 6-31G* except Fe
bqH library H 6-31G
Fe library LANL2DZ_ecp
END
ECP
Fe library LANL2DZ_ecp
END
########################################
DFT
CONVERGENCE energy 1e-7
CONVERGENCE density 1e-6
CONVERGENCE gradient 5e-6
vectors output 11.mos
# direct
semidirect memsize 100000000 filesize 0
iterations 500
xc b3lyp
odft
mult 2
# grid lebedev 160 18 H 90 14 C 100 17 N 100 17 O 100 17 S 125 18 Fe 160 18
grid lebedev 125 18 H 75 11 C 90 14 N 90 14 O 90 14 S 90 14 Fe 125 18
# grid lebedev 90 14 H 75 11 C 75 11
grid ssf euler
END
driver
#GMAX 0.0015
#GRMS 0.0010
#XMAX 0.0024
#XRMS 0.0018
trust 0.015
default; maxiter 1500; eprec 1e-7; xyz ./XYZ/react
END
title "react search"
task dft optimize
task dft property
In case it's relevant, here is the script I used to compile NWChem:
#!/bin/bash
#---For details, visit the following pages:
#---http://nwchemgit.github.io/index.php/Compiling_NWChem
#---http://www.hpcadvisorycouncil.com/pdf/NWChem_Best_Practice.pdf
. $MODULESHOME/../global/profile.modules
module load make
module load gcc/4.6.2
module load intel/13.0.1
export NWCHEM_TOP=`pwd`
export LARGE_FILES=TRUE
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export ENABLE_COMPONENT=yes
export TCGRSH=/usr/bin/ssh
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_HOME=$I_MPI_ROOT
export MPI_LOC=$I_MPI_ROOT
export LIBMPI="-lmpigf -lmpigi -lmpi_ilp64 -lmpi"
export MPI_LIB=$I_MPI_ROOT/lib64
export MPI_INCLUDE=$I_MPI_ROOT/include64
export MKL_INCLUDE=$MKLROOT/include/intel64/ilp64
#---If the following is removed, the code compiles and runs. Otherwise,
#---the code compiles but fails to run with ARMCI errors
export USE_SCALAPACK=y
export SCALAPACK="-L$MKLROOT/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lpthread
-lm"
#--------------------------------------------------------------------------
export BLASOPT="-L$MKLROOT/lib/intel64 -L$MKLROOT/lib/intel64/libmkl_blas95_ilp64.a -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm"
export FOPTIMIZE="-O3 -xSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops -unroll-aggressive"
cd $NWCHEM_TOP/src
make realclean
cp util/*.fh include/
make nwchem_config
make FC=ifort
Any ideas? Sorry for the long post.
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