Task 38618891

Name hif2a_2_A36_A24_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND1758_0
Workunit 31570318
Created 18 Apr 2026, 16:43:46 UTC
Sent 18 Apr 2026, 16:43:51 UTC
Report deadline 23 Apr 2026, 16:43:51 UTC
Received 18 Apr 2026, 19:38:49 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 552686
Run time 1 hours 46 min 17 sec
CPU time 1 hours 46 min 17 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 5,159.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 435.74 MB
Peak swap size 2.61 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:22:41 (25204): wrapper (7.9.26016): starting
03:22:41 (25204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A24_0.pdb
QB_A36_A24_0.xml
QB_A36_A24.inpcrd
QB_A36_A24_input.yaml
QB_A36_A24.pdb
QB_A36_A24.prmtop
QB_A36_A24_sys.xml
run.bat
run.sh
03:35:03 (25204): Library/usr/bin/tar.exe exited; CPU time 0.062500
03:35:04 (25204): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'E:\boincdata\slots\6\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'E:\boincdata\slots\6\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "E:\boincdata\slots\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "E:\boincdata\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "E:\boincdata\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "E:\boincdata\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "E:\boincdata\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\boincdata\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\boincdata\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\boincdata\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\boincdata\slots\6\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN.  For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
05:37:06 (25204): C:/Windows/system32/cmd.exe exited; CPU time 6377.843750
05:37:06 (25204): app exit status: 0x16
05:37:06 (25204): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 167177819 bytes.
Dumping objects ->
{3835256} normal block at 0x00000220992A6390, 48 bytes long.
 Data: <PATH=E:\boincdat> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835245} normal block at 0x000002209BB93F00, 32 bytes long.
 Data: <HOME=E:\boincdat> 48 4F 4D 45 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835234} normal block at 0x000002209BB93A20, 32 bytes long.
 Data: <TMP=E:\boincdata> 54 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 61 
{3835223} normal block at 0x000002209BB935A0, 32 bytes long.
 Data: <TEMP=E:\boincdat> 54 45 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835212} normal block at 0x000002209BB92C40, 32 bytes long.
 Data: <TMPDIR=E:\boincd> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 69 6E 63 64 
{3835181} normal block at 0x00000220992A6630, 48 bytes long.
 Data: <PATH=E:\boincdat> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
..\api\boinc_api.cpp(309) : {3835168} normal block at 0x0000022099296AD0, 8 bytes long.
 Data: <  &#189;     > 00 00 BD 99 20 02 00 00 
{3833959} normal block at 0x00000220992967B0, 8 bytes long.
 Data: < j&#189;&#155;    > 20 6A BD 9B 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022099291670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022099293410, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000220992A72C0, 16 bytes long.
 Data: < {*             > 08 7B 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000220992A7220, 16 bytes long.
 Data: <&#224;z*             > E0 7A 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000220992A1250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000220992A7130, 16 bytes long.
 Data: <&#184;z*             > B8 7A 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000220992A70E0, 16 bytes long.
 Data: < z*             > 90 7A 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000220992A6FF0, 16 bytes long.
 Data: <hz*             > 68 7A 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000220992A6F50, 16 bytes long.
 Data: <@z*             > 40 7A 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000220992A6010, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000220992A6F00, 16 bytes long.
 Data: <&#216;"*             > D8 22 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000220992A1490, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000220992A6E60, 16 bytes long.
 Data: <&#176;"*             > B0 22 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000220992A7270, 16 bytes long.
 Data: < "*             > 88 22 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000220992A7090, 16 bytes long.
 Data: <`"*             > 60 22 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000220992A6A00, 16 bytes long.
 Data: <8"*             > 38 22 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000220992A7450, 16 bytes long.
 Data: < "*             > 10 22 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000220992A73B0, 16 bytes long.
 Data: <&#232;!*             > E8 21 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000220992A0B90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000220992A71D0, 16 bytes long.
 Data: <&#192;!*             > C0 21 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000220992A21C0, 320 bytes long.
 Data: <&#208;q*       *     > D0 71 2A 99 20 02 00 00 90 0B 2A 99 20 02 00 00 
{275} normal block at 0x00000220992A6C80, 16 bytes long.
 Data: < z*             > 20 7A 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000220992A6BE0, 16 bytes long.
 Data: <&#248;y*             > F8 79 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000220992A0CB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000220992A75E0, 16 bytes long.
 Data: <&#208;y*             > D0 79 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000220992A14F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000220992A6B90, 16 bytes long.
 Data: < y*             > 18 79 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000220992A6FA0, 16 bytes long.
 Data: <&#240;x*             > F0 78 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000220992A6C30, 16 bytes long.
 Data: <&#200;x*             > C8 78 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000220992A7360, 16 bytes long.
 Data: <&#160;x*             > A0 78 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000220992A69B0, 16 bytes long.
 Data: <xx*             > 78 78 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000220992A6CD0, 16 bytes long.
 Data: <Px*             > 50 78 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000220992A74F0, 16 bytes long.
 Data: <&#224;d*             > E0 64 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000220992A64E0, 40 bytes long.
 Data: <&#240;t*     0f*     > F0 74 2A 99 20 02 00 00 30 66 2A 99 20 02 00 00 
{261} normal block at 0x00000220992A7540, 16 bytes long.
 Data: <0x*             > 30 78 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000220992A6960, 16 bytes long.
 Data: < x*             > 08 78 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000220992A0D70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000220992A6910, 16 bytes long.
 Data: <&#224;w*             > E0 77 2A 99 20 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000220992A77E0, 992 bytes long.
 Data: < i*     p *     > 10 69 2A 99 20 02 00 00 70 0D 2A 99 20 02 00 00 
{93} normal block at 0x00000220992A0A10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000022099296D50, 16 bytes long.
 Data: <&#208; )             > D0 0F 29 99 20 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000022099290FD0, 40 bytes long.
 Data: <Pm)       *     > 50 6D 29 99 20 02 00 00 10 0A 2A 99 20 02 00 00 
{70} normal block at 0x0000022099296760, 16 bytes long.
 Data: < &#234;+&#151;&#246;           > 80 EA 2B 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000220992969E0, 16 bytes long.
 Data: <@&#233;+&#151;&#246;           > 40 E9 2B 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022099296800, 16 bytes long.
 Data: <&#248;W(&#151;&#246;           > F8 57 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022099296C60, 16 bytes long.
 Data: <&#216;W(&#151;&#246;           > D8 57 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022099296710, 16 bytes long.
 Data: <P (&#151;&#246;           > 50 04 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000220992970C0, 16 bytes long.
 Data: <0 (&#151;&#246;           > 30 04 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022099296990, 16 bytes long.
 Data: <&#224; (&#151;&#246;           > E0 02 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022099297070, 16 bytes long.
 Data: <  (&#151;&#246;           > 10 04 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022099296940, 16 bytes long.
 Data: <p (&#151;&#246;           > 70 04 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000220992968F0, 16 bytes long.
 Data: < &#192;&&#151;&#246;           > 18 C0 26 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra