Task 38644197

Name shp2_A21_A07_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7558_5
Workunit 31589734
Created 8 May 2026, 7:22:59 UTC
Sent 8 May 2026, 7:23:02 UTC
Report deadline 13 May 2026, 7:23:02 UTC
Received 8 May 2026, 9:00:30 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 506550
Run time 6 min 50 sec
CPU time 5 min 26 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 83,073.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 933.15 MB
Peak swap size 13.31 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
01:53:13 (9516): wrapper (7.9.26016): starting
01:53:13 (9516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
01:53:17 (9516): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:53:17 (9516): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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
01:59:13 (9516): C:/Windows/system32/cmd.exe exited; CPU time 326.234375
01:59:13 (9516): app exit status: 0x16
01:59:13 (9516): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 4355337 bytes.
Dumping objects ->
{3835320} normal block at 0x00000179E40A9BB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x00000179E40A9DE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x00000179E40AA7F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x00000179E2364660, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x00000179E23647B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x00000179E4099F70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x00000179E238A360, 155 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) : {3835231} normal block at 0x00000179E235B700, 8 bytes long.
 Data: <  x&#226;y   > 00 00 78 E2 79 01 00 00 
{3834583} normal block at 0x00000179E2389C60, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000179E235B9D0, 8 bytes long.
 Data: < =6&#226;y   > 10 3D 36 E2 79 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000179E234F2B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000179E2357100, 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 0x00000179E23658E0, 16 bytes long.
 Data: <&#184;b6&#226;y           > B8 62 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000179E2365160, 16 bytes long.
 Data: < b6&#226;y           > 90 62 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000179E235F6F0, 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 0x00000179E2365E80, 16 bytes long.
 Data: <hb6&#226;y           > 68 62 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000179E2365890, 16 bytes long.
 Data: <@b6&#226;y           > 40 62 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000179E2365D90, 16 bytes long.
 Data: < b6&#226;y           > 18 62 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000179E23657F0, 16 bytes long.
 Data: <&#240;a6&#226;y           > F0 61 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000179E23644A0, 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 0x00000179E2365250, 16 bytes long.
 Data: <&#168;&#232;4&#226;y           > A8 E8 34 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000179E235EF10, 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 0x00000179E2365D40, 16 bytes long.
 Data: < &#232;4&#226;y           > 80 E8 34 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000179E2365A70, 16 bytes long.
 Data: <X&#232;4&#226;y           > 58 E8 34 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000179E2365C50, 16 bytes long.
 Data: <0&#232;4&#226;y           > 30 E8 34 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000179E2365700, 16 bytes long.
 Data: < &#232;4&#226;y           > 08 E8 34 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000179E2365840, 16 bytes long.
 Data: <&#224;&#231;4&#226;y           > E0 E7 34 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000179E2365110, 16 bytes long.
 Data: <&#184;&#231;4&#226;y           > B8 E7 34 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000179E235F150, 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 0x00000179E2365660, 16 bytes long.
 Data: < &#231;4&#226;y           > 90 E7 34 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000179E234E790, 320 bytes long.
 Data: <`V6&#226;y   P&#241;5&#226;y   > 60 56 36 E2 79 01 00 00 50 F1 35 E2 79 01 00 00 
{275} normal block at 0x00000179E2365E30, 16 bytes long.
 Data: <&#208;a6&#226;y           > D0 61 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000179E2365610, 16 bytes long.
 Data: <&#168;a6&#226;y           > A8 61 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000179E235EEB0, 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 0x00000179E2365BB0, 16 bytes long.
 Data: < a6&#226;y           > 80 61 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000179E235F8D0, 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 0x00000179E23659D0, 16 bytes long.
 Data: <&#200;`6&#226;y           > C8 60 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000179E2365980, 16 bytes long.
 Data: <&#160;`6&#226;y           > A0 60 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000179E23656B0, 16 bytes long.
 Data: <x`6&#226;y           > 78 60 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000179E23657A0, 16 bytes long.
 Data: <P`6&#226;y           > 50 60 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000179E2365CA0, 16 bytes long.
 Data: <(`6&#226;y           > 28 60 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000179E2365750, 16 bytes long.
 Data: < `6&#226;y           > 00 60 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000179E2365930, 16 bytes long.
 Data: < I6&#226;y           > 00 49 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000179E2364900, 40 bytes long.
 Data: <0Y6&#226;y   p&#159;	&#228;y   > 30 59 36 E2 79 01 00 00 70 9F 09 E4 79 01 00 00 
{261} normal block at 0x00000179E23651B0, 16 bytes long.
 Data: <&#224;_6&#226;y           > E0 5F 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000179E2365DE0, 16 bytes long.
 Data: <&#184;_6&#226;y           > B8 5F 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000179E235FAB0, 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 0x00000179E2365ED0, 16 bytes long.
 Data: < _6&#226;y           > 90 5F 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000179E2365F90, 992 bytes long.
 Data: <&#208;^6&#226;y   &#176;&#250;5&#226;y   > D0 5E 36 E2 79 01 00 00 B0 FA 35 E2 79 01 00 00 
{93} normal block at 0x00000179E235F990, 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 0x00000179E235BB10, 16 bytes long.
 Data: < H6&#226;y           > 90 48 36 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000179E2364890, 40 bytes long.
 Data: < &#187;5&#226;y    &#249;5&#226;y   > 10 BB 35 E2 79 01 00 00 90 F9 35 E2 79 01 00 00 
{70} normal block at 0x00000179E235AEE0, 16 bytes long.
 Data: < &#234; 8&#246;           > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000179E235AFD0, 16 bytes long.
 Data: <@&#233; 8&#246;           > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000179E235AF30, 16 bytes long.
 Data: <&#248;W	8&#246;           > F8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000179E235B5C0, 16 bytes long.
 Data: <&#216;W	8&#246;           > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000179E235BB60, 16 bytes long.
 Data: <P 	8&#246;           > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000179E235B660, 16 bytes long.
 Data: <0 	8&#246;           > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000179E235B200, 16 bytes long.
 Data: <&#224; 	8&#246;           > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000179E235B390, 16 bytes long.
 Data: <  	8&#246;           > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000179E235ADA0, 16 bytes long.
 Data: <p 	8&#246;           > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000179E235B480, 16 bytes long.
 Data: < &#192; 8&#246;           > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra