Task 38644466
| Name | shp2_A08_A02_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6270_5 |
| Workunit | 31589628 |
| Created | 8 May 2026, 17:29:12 UTC |
| Sent | 8 May 2026, 17:29:16 UTC |
| Report deadline | 13 May 2026, 17:29:16 UTC |
| Received | 8 May 2026, 19:58:02 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652202 |
| Run time | 2 min 51 sec |
| CPU time | 1 min 55 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 85,040.15 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 765.91 MB |
| Peak swap size | 13.32 GB |
| Peak disk usage | 1.52 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>
20:54:17 (22008): wrapper (7.9.26016): starting
20:54:17 (22008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
20:54:18 (22008): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:54:18 (22008): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
20:56:29 (22008): C:/Windows/system32/cmd.exe exited; CPU time 115.843750
20:56:29 (22008): app exit status: 0x16
20:56:29 (22008): called boinc_finish(195)
0 bytes in 0 Free Blocks.
606 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: 2246129 bytes.
Dumping objects ->
{3835658} normal block at 0x000001BEE6CBC740, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835647} normal block at 0x000001BEE4FB5240, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835636} normal block at 0x000001BEE4FB5160, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835625} normal block at 0x000001BEE4FB50F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835614} normal block at 0x000001BEE4FB5080, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835583} normal block at 0x000001BEE6D0A080, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835572} normal block at 0x000001BEE5088E80, 175 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) : {3835569} normal block at 0x000001BEE4FADA60, 8 bytes long.
Data: < öä¾ > 00 00 F6 E4 BE 01 00 00
{3834740} normal block at 0x000001BEE5088CA0, 175 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001BEE4FAD650, 8 bytes long.
Data: < 8Öæ¾ > 80 38 D6 E6 BE 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001BEE4FA0A10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001BEE4FA1D60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001BEE4FB6070, 16 bytes long.
Data: < jûä¾ > 98 6A FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001BEE4FB6020, 16 bytes long.
Data: <pjûä¾ > 70 6A FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001BEE4FB1590, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001BEE4FB5AD0, 16 bytes long.
Data: <Hjûä¾ > 48 6A FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BEE4FB5DA0, 16 bytes long.
Data: < jûä¾ > 20 6A FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BEE4FB5A30, 16 bytes long.
Data: <øiûä¾ > F8 69 FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BEE4FB5D50, 16 bytes long.
Data: <Ðiûä¾ > D0 69 FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BEE4FB56A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001BEE4FB5D00, 16 bytes long.
Data: < úä¾ > 98 07 FA E4 BE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BEE4FB17D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001BEE4FB5F80, 16 bytes long.
Data: <p úä¾ > 70 07 FA E4 BE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BEE4FB5C60, 16 bytes long.
Data: <H úä¾ > 48 07 FA E4 BE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BEE4FB61B0, 16 bytes long.
Data: < úä¾ > 20 07 FA E4 BE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BEE4FB5BC0, 16 bytes long.
Data: <ø úä¾ > F8 06 FA E4 BE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BEE4FB6110, 16 bytes long.
Data: <Ð úä¾ > D0 06 FA E4 BE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BEE4FB6340, 16 bytes long.
Data: <¨ úä¾ > A8 06 FA E4 BE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BEE4FB0BD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001BEE4FB5F30, 16 bytes long.
Data: < úä¾ > 80 06 FA E4 BE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BEE4FA0680, 320 bytes long.
Data: <0_ûä¾ Ð ûä¾ > 30 5F FB E4 BE 01 00 00 D0 0B FB E4 BE 01 00 00
{277} normal block at 0x000001BEE4FB5E40, 16 bytes long.
Data: <°iûä¾ > B0 69 FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BEE4FB5C10, 16 bytes long.
Data: < iûä¾ > 88 69 FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BEE4FB10B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001BEE4FB66B0, 16 bytes long.
Data: <`iûä¾ > 60 69 FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BEE4FB1530, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001BEE4FB5A80, 16 bytes long.
Data: <¨hûä¾ > A8 68 FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BEE4FB6430, 16 bytes long.
Data: < hûä¾ > 80 68 FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BEE4FB6660, 16 bytes long.
Data: <Xhûä¾ > 58 68 FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BEE4FB5DF0, 16 bytes long.
Data: <0hûä¾ > 30 68 FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BEE4FB6610, 16 bytes long.
Data: < hûä¾ > 08 68 FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BEE4FB65C0, 16 bytes long.
Data: <àgûä¾ > E0 67 FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BEE4FB5E90, 16 bytes long.
Data: < Sûä¾ > 90 53 FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BEE4FB5390, 40 bytes long.
Data: < ^ûä¾  Ðæ¾ > 90 5E FB E4 BE 01 00 00 80 A0 D0 E6 BE 01 00 00
{263} normal block at 0x000001BEE4FB60C0, 16 bytes long.
Data: <Àgûä¾ > C0 67 FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BEE4FB6520, 16 bytes long.
Data: < gûä¾ > 98 67 FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BEE4FB0F90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001BEE4FB5B70, 16 bytes long.
Data: <pgûä¾ > 70 67 FB E4 BE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BEE4FB6770, 992 bytes long.
Data: <p[ûä¾ ûä¾ > 70 5B FB E4 BE 01 00 00 90 0F FB E4 BE 01 00 00
{95} normal block at 0x000001BEE4FB0ED0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001BEE4FAD1A0, 16 bytes long.
Data: <ðãùä¾ > F0 E3 F9 E4 BE 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001BEE4F9E3F0, 40 bytes long.
Data: < Ñúä¾ Ð ûä¾ > A0 D1 FA E4 BE 01 00 00 D0 0E FB E4 BE 01 00 00
{72} normal block at 0x000001BEE4FAD920, 16 bytes long.
Data: < ê… ÷ > 80 EA 85 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001BEE4FAD9C0, 16 bytes long.
Data: <@é… ÷ > 40 E9 85 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001BEE4FAD100, 16 bytes long.
Data: <øW‚ ÷ > F8 57 82 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BEE4FADF60, 16 bytes long.
Data: <ØW‚ ÷ > D8 57 82 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BEE4FAD3D0, 16 bytes long.
Data: <P ‚ ÷ > 50 04 82 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BEE4FADDD0, 16 bytes long.
Data: <0 ‚ ÷ > 30 04 82 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BEE4FAD4C0, 16 bytes long.
Data: <à ‚ ÷ > E0 02 82 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BEE4FAD600, 16 bytes long.
Data: < ‚ ÷ > 10 04 82 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BEE4FAD8D0, 16 bytes long.
Data: <p ‚ ÷ > 70 04 82 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BEE4FADC40, 16 bytes long.
Data: < À ÷ > 18 C0 80 8D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra