Task 38643579
| Name | shp2_A21_A06_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4936_5 |
| Workunit | 31589727 |
| Created | 7 May 2026, 15:48:50 UTC |
| Sent | 7 May 2026, 15:48:58 UTC |
| Report deadline | 12 May 2026, 15:48:58 UTC |
| Received | 7 May 2026, 15:54:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651509 |
| Run time | 4 min 14 sec |
| CPU time | 2 min 13 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,038.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 874.63 MB |
| Peak swap size | 5.50 GB |
| Peak disk usage | 4.00 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:50:48 (16788): wrapper (7.9.26016): starting
17:50:48 (16788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
17:50:50 (16788): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:50:50 (16788): 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
17:53:30 (16788): C:/Windows/system32/cmd.exe exited; CPU time 133.578125
17:53:30 (16788): app exit status: 0x16
17:53:30 (16788): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 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: 2970621 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835872} normal block at 0x000001C8EED6B540, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835861} normal block at 0x000001C8EED6B690, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835850} normal block at 0x000001C8EED6AAC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835839} normal block at 0x000001C8EED6B700, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835808} normal block at 0x000001C8ED20E7C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835795} normal block at 0x000001C8ED1ADD50, 8 bytes long.
Data: < ãîÈ > 00 00 E3 EE C8 01 00 00
{3833967} normal block at 0x000001C8ED1AE700, 8 bytes long.
Data: < êÂîÈ > 00 EA C2 EE C8 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001C8ED1B2B50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001C8ED1A7410, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001C8ED1B6720, 16 bytes long.
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Data: <àv íÈ > E0 76 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C8ED1B0060, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001C8ED1B64A0, 16 bytes long.
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{295} normal block at 0x000001C8ED1B6FE0, 16 bytes long.
Data: < v íÈ > 90 76 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C8ED1B6D60, 16 bytes long.
Data: <hv íÈ > 68 76 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C8ED1B69F0, 16 bytes long.
Data: <@v íÈ > 40 76 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C8ED1B4560, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001C8ED1B6450, 16 bytes long.
Data: <Ø_ íÈ > D8 5F 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C8ED1B07E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001C8ED1B6900, 16 bytes long.
Data: <°_ íÈ > B0 5F 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C8ED1B6B80, 16 bytes long.
Data: < _ íÈ > 88 5F 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C8ED1B7030, 16 bytes long.
Data: <`_ íÈ > 60 5F 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C8ED1B6EF0, 16 bytes long.
Data: <8_ íÈ > 38 5F 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C8ED1B6630, 16 bytes long.
Data: < _ íÈ > 10 5F 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C8ED1B63B0, 16 bytes long.
Data: <è^ íÈ > E8 5E 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C8ED1B0A20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001C8ED1B6B30, 16 bytes long.
Data: <À^ íÈ > C0 5E 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C8ED1B5EC0, 320 bytes long.
Data: <0k íÈ íÈ > 30 6B 1B ED C8 01 00 00 20 0A 1B ED C8 01 00 00
{279} normal block at 0x000001C8ED1B62C0, 16 bytes long.
Data: < v íÈ > 20 76 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C8ED1B68B0, 16 bytes long.
Data: <øu íÈ > F8 75 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C8ED1B01E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001C8ED1B70D0, 16 bytes long.
Data: <Ðu íÈ > D0 75 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C8ED1B0540, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001C8ED1B6590, 16 bytes long.
Data: < u íÈ > 18 75 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C8ED1B67C0, 16 bytes long.
Data: <ðt íÈ > F0 74 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C8ED1B6810, 16 bytes long.
Data: <Èt íÈ > C8 74 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C8ED1B6270, 16 bytes long.
Data: < t íÈ > A0 74 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C8ED1B6400, 16 bytes long.
Data: <xt íÈ > 78 74 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C8ED1B6AE0, 16 bytes long.
Data: <Pt íÈ > 50 74 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C8ED1B7080, 16 bytes long.
Data: <ÀB íÈ > C0 42 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C8ED1B42C0, 40 bytes long.
Data: < p íÈ Àç íÈ > 80 70 1B ED C8 01 00 00 C0 E7 20 ED C8 01 00 00
{265} normal block at 0x000001C8ED1B6360, 16 bytes long.
Data: <0t íÈ > 30 74 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C8ED1B6E50, 16 bytes long.
Data: < t íÈ > 08 74 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C8ED1B0600, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001C8ED1B6540, 16 bytes long.
Data: <às íÈ > E0 73 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C8ED1B73E0, 992 bytes long.
Data: <@e íÈ íÈ > 40 65 1B ED C8 01 00 00 00 06 1B ED C8 01 00 00
{97} normal block at 0x000001C8ED1B0960, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001C8ED1AE340, 16 bytes long.
Data: < G íÈ > 90 47 1B ED C8 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001C8ED1B4790, 40 bytes long.
Data: <@ã íÈ ` íÈ > 40 E3 1A ED C8 01 00 00 60 09 1B ED C8 01 00 00
{74} normal block at 0x000001C8ED1AE750, 16 bytes long.
Data: < êÅ ö > 80 EA C5 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001C8ED1AE4D0, 16 bytes long.
Data: <@éÅ ö > 40 E9 C5 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C8ED1AE930, 16 bytes long.
Data: <øWÂ ö > F8 57 C2 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C8ED1AE7A0, 16 bytes long.
Data: <ØWÂ ö > D8 57 C2 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C8ED1AE160, 16 bytes long.
Data: <P Â ö > 50 04 C2 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C8ED1ADC60, 16 bytes long.
Data: <0 Â ö > 30 04 C2 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C8ED1AE610, 16 bytes long.
Data: <à Â ö > E0 02 C2 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C8ED1ADE90, 16 bytes long.
Data: < Â ö > 10 04 C2 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C8ED1ADD00, 16 bytes long.
Data: <p  ö > 70 04 C2 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C8ED1AE110, 16 bytes long.
Data: < ÀÀ ö > 18 C0 C0 03 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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