Task 38643143

Name shp2_A25_A16_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8581_0
Workunit 31589755
Created 7 May 2026, 10:48:31 UTC
Sent 7 May 2026, 10:48:36 UTC
Report deadline 12 May 2026, 10:48:36 UTC
Received 7 May 2026, 11:21:57 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 609629
Run time 31 min 45 sec
CPU time 30 min 7 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 5,533.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 942.18 MB
Peak swap size 19.00 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
13:50:39 (20520): wrapper (7.9.26016): starting
13:50:39 (20520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A16_0.pdb
QB_A25_A16_0.xml
QB_A25_A16.inpcrd
QB_A25_A16_input.yaml
QB_A25_A16.pdb
QB_A25_A16.prmtop
QB_A25_A16_sys.xml
run.bat
run.sh
13:50:42 (20520): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:50:42 (20520): 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 'C:\ProgramData\BOINC\slots\28\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 'C:\ProgramData\BOINC\slots\28\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 "C:\ProgramData\BOINC\slots\28\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\28\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
14:20:32 (20520): C:/Windows/system32/cmd.exe exited; CPU time 1807.343750
14:20:32 (20520): app exit status: 0x16
14:20:32 (20520): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 bytes in 8 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: 37209227 bytes.
Dumping objects ->
{3835303} normal block at 0x0000021B1A526680, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835292} normal block at 0x0000021B1A526840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x0000021B1A526530, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835270} normal block at 0x0000021B1A526A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000021B1A526370, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835228} normal block at 0x0000021B1C4545D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000021B1C4B33C0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835214} normal block at 0x0000021B1A4F8700, 8 bytes long.
 Data: <  &#254;     > 00 00 FE 1B 1B 02 00 00 
{3834571} normal block at 0x0000021B1C4B3690, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000021B1A4F8020, 8 bytes long.
 Data: <&#192;gF     > C0 67 46 1C 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000021B1A4FDAB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021B1A4EB1B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000021B1A503530, 16 bytes long.
 Data: <&#184;=P             > B8 3D 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021B1A503580, 16 bytes long.
 Data: <&#144;=P             > 90 3D 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021B1A4FDDD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000021B1A503620, 16 bytes long.
 Data: <h=P             > 68 3D 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021B1A503170, 16 bytes long.
 Data: <@=P             > 40 3D 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021B1A502D10, 16 bytes long.
 Data: < =P             > 18 3D 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021B1A5034E0, 16 bytes long.
 Data: <&#240;<P             > F0 3C 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021B1A4FCE70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000021B1A502EA0, 16 bytes long.
 Data: < &#188;N             > 08 BC 4E 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021B1A4FE610, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000021B1A5033A0, 16 bytes long.
 Data: <&#224;&#187;N             > E0 BB 4E 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021B1A502810, 16 bytes long.
 Data: <&#184;&#187;N             > B8 BB 4E 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021B1A5035D0, 16 bytes long.
 Data: <&#144;&#187;N             > 90 BB 4E 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021B1A503490, 16 bytes long.
 Data: <h&#187;N             > 68 BB 4E 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021B1A502B30, 16 bytes long.
 Data: <@&#187;N             > 40 BB 4E 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021B1A5030D0, 16 bytes long.
 Data: < &#187;N             > 18 BB 4E 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021B1A4FE250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000021B1A502A90, 16 bytes long.
 Data: <&#240;&#186;N             > F0 BA 4E 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021B1A4EBAF0, 320 bytes long.
 Data: <&#144;*P     P&#226;O     > 90 2A 50 1A 1B 02 00 00 50 E2 4F 1A 1B 02 00 00 
{269} normal block at 0x0000021B1A502860, 16 bytes long.
 Data: <&#208;<P             > D0 3C 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021B1A5027C0, 16 bytes long.
 Data: <&#168;<P             > A8 3C 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021B1A4FE430, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000021B1A502770, 16 bytes long.
 Data: <&#128;<P             > 80 3C 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021B1A4FE550, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000021B1A502CC0, 16 bytes long.
 Data: <&#200;;P             > C8 3B 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021B1A502720, 16 bytes long.
 Data: <&#160;;P             > A0 3B 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021B1A503350, 16 bytes long.
 Data: <x;P             > 78 3B 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021B1A5026D0, 16 bytes long.
 Data: <P;P             > 50 3B 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021B1A502C70, 16 bytes long.
 Data: <(;P             > 28 3B 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021B1A503120, 16 bytes long.
 Data: < ;P             > 00 3B 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021B1A503260, 16 bytes long.
 Data: <&#192;&#200;O             > C0 C8 4F 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021B1A4FC8C0, 40 bytes long.
 Data: <`2P     &#208;EE     > 60 32 50 1A 1B 02 00 00 D0 45 45 1C 1B 02 00 00 
{255} normal block at 0x0000021B1A502C20, 16 bytes long.
 Data: <&#224;:P             > E0 3A 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021B1A502BD0, 16 bytes long.
 Data: <&#184;:P             > B8 3A 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021B1A4FE1F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000021B1A503440, 16 bytes long.
 Data: <&#144;:P             > 90 3A 50 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000021B1A503A90, 992 bytes long.
 Data: <@4P     &#240;&#225;O     > 40 34 50 1A 1B 02 00 00 F0 E1 4F 1A 1B 02 00 00 
{87} normal block at 0x0000021B1A4FE850, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000021B1A4F86B0, 16 bytes long.
 Data: < &#206;O             > 00 CE 4F 1A 1B 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000021B1A4FCE00, 40 bytes long.
 Data: <&#176;&#134;O     P&#232;O     > B0 86 4F 1A 1B 02 00 00 50 E8 4F 1A 1B 02 00 00 
{64} normal block at 0x0000021B1A4F8930, 16 bytes long.
 Data: <&#128;&#234;\"&#246;           > 80 EA 5C 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021B1A4F8160, 16 bytes long.
 Data: <@&#233;\"&#246;           > 40 E9 5C 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021B1A4F82A0, 16 bytes long.
 Data: <&#248;WY"&#246;           > F8 57 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021B1A4F8110, 16 bytes long.
 Data: <&#216;WY"&#246;           > D8 57 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021B1A4F7F80, 16 bytes long.
 Data: <P Y"&#246;           > 50 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021B1A4F7EE0, 16 bytes long.
 Data: <0 Y"&#246;           > 30 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021B1A4F87F0, 16 bytes long.
 Data: <&#224; Y"&#246;           > E0 02 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021B1A4F8750, 16 bytes long.
 Data: <  Y"&#246;           > 10 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021B1A4F8390, 16 bytes long.
 Data: <p Y"&#246;           > 70 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000021B1A4F8610, 16 bytes long.
 Data: < &#192;W"&#246;           > 18 C0 57 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra