[molpro-user] binary installation issue

[Piazza, Zachary]

Hello,

I recently got my Molpro binary license. I downloaded Version 2010.1 for
architecture Linux/x86/64, standard code, mpp (Patchlevel 24).

I followed the directions to install and it appeared to go smoothly. When I
try to run a test calculation in serial I get errors.

zachary at GC249ZACH:~/usr/bin$ ./molpro -s methylene.inp

tmp =
/home/zachary/pdir//usr/local/molpro/molprop_2010_1_Linux_x86_64_i8/bin/molpro.exe.p
 Creating: host=GC249ZACH, user=zachary,

file=/usr/local/molpro/molprop_2010_1_Linux_x86_64_i8/bin/molpro.exe,
port=56781
0:0:checkinp:: 1996670592
(rank:0 hostname:GC249ZACH pid:25439):ARMCI DASSERT fail.
src/armci.c:ARMCI_Error():276 cond:0
Last System Error Message from Task 0:: Inappropriate ioctl for device
  0: ARMCI aborting 1996670592 (0x7702c680).
  0: ARMCI aborting 1996670592 (0x7702c680).
system error message: Inappropriate ioctl for device
  1: interrupt(1)
WaitAll: No children or error in wait?



When I try to run the same calculation in parallel I also get errors.

zachary at GC249ZACH:~/usr/bin$ ./molpro -n 4 methylene.inp
tmp =
/home/zachary/pdir//usr/local/molpro/molprop_2010_1_Linux_x86_64_i8/bin/molpro.exe.p
 Creating: host=GC249ZACH, user=zachary,

file=/usr/local/molpro/molprop_2010_1_Linux_x86_64_i8/bin/molpro.exe,
port=45656
 Creating: host=GC249ZACH, user=zachary,

file=/usr/local/molpro/molprop_2010_1_Linux_x86_64_i8/bin/molpro.exe,
port=49066
 Creating: host=GC249ZACH, user=zachary,

file=/usr/local/molpro/molprop_2010_1_Linux_x86_64_i8/bin/molpro.exe,
port=45258
 Creating: host=GC249ZACH, user=zachary,

file=/usr/local/molpro/molprop_2010_1_Linux_x86_64_i8/bin/molpro.exe,
port=40361
0:0:checkinp:: -812372608
2:2:checkinp:: 1492199168
1:1:checkinp:: 351781120
3:3:checkinp:: -1920605824
(rank:0 hostname:GC249ZACH pid:25690):ARMCI DASSERT fail.
src/armci.c:ARMCI_Error():276 cond:0
(rank:2 hostname:GC249ZACH pid:25692):ARMCI DASSERT fail.
src/armci.c:ARMCI_Error():276 cond:0
Last System Error Message from Task 0:: Inappropriate ioctl for device
  0: ARMCI aborting -812372608 (0xffffffffcf942d80).
  0: ARMCI aborting -812372608 (0xffffffffcf942d80).
system error message: Inappropriate ioctl for device
(rank:3 hostname:GC249ZACH pid:25693):ARMCI DASSERT fail.
src/armci.c:ARMCI_Error():276 cond:0
(rank:1 hostname:GC249ZACH pid:25691):ARMCI DASSERT fail.
src/armci.c:ARMCI_Error():276 cond:0
Last System Error Message from Task 2:: Inappropriate ioctl for device
Last System Error Message from Task 1:: Inappropriate ioctl for device
Last System Error Message from Task 3:: Inappropriate ioctl for device
  2: ARMCI aborting 1492199168 (0x58f12700).
  2: ARMCI aborting 1492199168 (0x58f12700).
  1: ARMCI aborting 351781120 (0x14f7c100).
  3: ARMCI aborting -1920605824 (0xffffffff8d85e180).
  3: ARMCI aborting -1920605824 (0xffffffff8d85e180).
system error message: Inappropriate ioctl for device
  1: ARMCI aborting 351781120 (0x14f7c100).
system error message: Inappropriate ioctl for device
system error message: Inappropriate ioctl for device
  4: interrupt(1)
WaitAll: Child (25692) finished, status=0x100 (exited with code 1).
WaitAll: Child (25693) finished, status=0x100 (exited with code 1).
WaitAll: Child (25690) finished, status=0x100 (exited with code 1).
WaitAll: No children or error in wait?



Below is a copy of my input file.

***, methylene in 631g** basis

print,basis,orbitals,civector

basis=631g**

geomtyp=xyz
geometry={
3
ch2
c,0.0,0.0,0.0
h,0.0,0.966748,0.463168
h,0.0,-0.966748,0.463168
}

int,
pri,0;

rhf
wf,8,2,2;
occ,3,1,1,0;
closed,2,0,1,0;
optg;
freqscf;
pop;
individual;

---


Any help is much appreciated!

best,
Zach
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