Task 38643905
| Name | shp2_A24_A06_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9102_8 |
| Workunit | 31589752 |
| Created | 7 May 2026, 22:36:03 UTC |
| Sent | 7 May 2026, 22:36:06 UTC |
| Report deadline | 12 May 2026, 22:36:06 UTC |
| Received | 7 May 2026, 22:42:42 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 609605 |
| Run time | 4 min 6 sec |
| CPU time | 3 min 14 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 8,683.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 761.71 MB |
| Peak swap size | 5.51 GB |
| Peak disk usage | 2.81 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>
17:37:15 (44688): wrapper (7.9.26016): starting
17:37:15 (44688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
17:37:20 (44688): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:37:20 (44688): 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 'D:\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 'D:\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 "D:\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
17:40:43 (44688): C:/Windows/system32/cmd.exe exited; CPU time 194.921875
17:40:43 (44688): app exit status: 0x16
17:40:43 (44688): 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: 4077871 bytes.
Dumping objects ->
{3835521} normal block at 0x0000027AE8AD5210, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835510} normal block at 0x0000027AEA6F6770, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835499} normal block at 0x0000027AEA6F6830, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835488} normal block at 0x0000027AEA6F5E10, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835477} normal block at 0x0000027AEA6F61D0, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835446} normal block at 0x0000027AE8AD51A0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835433} normal block at 0x0000027AE8ACD8E0, 8 bytes long.
Data: < ¥èz > 00 00 A5 E8 7A 02 00 00
{3833963} normal block at 0x0000027AE8ACD7A0, 8 bytes long.
Data: < J­èz > 10 4A AD E8 7A 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000027AE8AC1C80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000027AE8ABF220, 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 0x0000027AE8AD5CC0, 16 bytes long.
Data: <hn­èz > 68 6E AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000027AE8AD60D0, 16 bytes long.
Data: <@n­èz > 40 6E AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000027AE8AD06B0, 32 bytes long.
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{294} normal block at 0x0000027AE8AD65D0, 16 bytes long.
Data: < n­èz > 18 6E AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027AE8AD5E00, 16 bytes long.
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{292} normal block at 0x0000027AE8AD5B80, 16 bytes long.
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{291} normal block at 0x0000027AE8AD6A80, 16 bytes long.
Data: < m­èz > A0 6D AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027AE8AD5050, 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 0x0000027AE8AD6120, 16 bytes long.
Data: <Ø ¬èz > D8 06 AC E8 7A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027AE8AD0650, 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 0x0000027AE8AD6990, 16 bytes long.
Data: <° ¬èz > B0 06 AC E8 7A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000027AE8AD5EA0, 16 bytes long.
Data: < z > 88 06 AC E8 7A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027AE8AD6940, 16 bytes long.
Data: <` z > 60 06 AC E8 7A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027AE8AD68F0, 16 bytes long.
Data: <8 z > 38 06 AC E8 7A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027AE8AD68A0, 16 bytes long.
Data: < z > 10 06 AC E8 7A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027AE8AD6A30, 16 bytes long.
Data: <è ¬èz > E8 05 AC E8 7A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027AE8AD0230, 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 0x0000027AE8AD63F0, 16 bytes long.
Data: <À ¬èz > C0 05 AC E8 7A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027AE8AC05C0, 320 bytes long.
Data: <ðc­èz 0 ­èz > F0 63 AD E8 7A 02 00 00 30 02 AD E8 7A 02 00 00
{277} normal block at 0x0000027AE8AD6850, 16 bytes long.
Data: < m­èz > 80 6D AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027AE8AD5D10, 16 bytes long.
Data: <Xm­èz > 58 6D AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000027AE8ACFC30, 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 0x0000027AE8AD61C0, 16 bytes long.
Data: <0m­èz > 30 6D AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027AE8AD0110, 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 0x0000027AE8AD67B0, 16 bytes long.
Data: <xl­èz > 78 6C AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027AE8AD69E0, 16 bytes long.
Data: <Pl­èz > 50 6C AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027AE8AD63A0, 16 bytes long.
Data: <(l­èz > 28 6C AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027AE8AD6710, 16 bytes long.
Data: < l­èz > 00 6C AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027AE8AD6620, 16 bytes long.
Data: <Øk­èz > D8 6B AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027AE8AD6580, 16 bytes long.
Data: <°k­èz > B0 6B AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027AE8AD6260, 16 bytes long.
Data: < V­èz > 00 56 AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027AE8AD5600, 40 bytes long.
Data: <`b­èz  Q­èz > 60 62 AD E8 7A 02 00 00 A0 51 AD E8 7A 02 00 00
{263} normal block at 0x0000027AE8AD5D60, 16 bytes long.
Data: < k­èz > 90 6B AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027AE8AD6800, 16 bytes long.
Data: <hk­èz > 68 6B AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000027AE8ACFF90, 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 0x0000027AE8AD6760, 16 bytes long.
Data: <@k­èz > 40 6B AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000027AE8AD6B40, 992 bytes long.
Data: <`g­èz ÿ¬èz > 60 67 AD E8 7A 02 00 00 90 FF AC E8 7A 02 00 00
{95} normal block at 0x0000027AE8ACF990, 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 0x0000027AE8ACD890, 16 bytes long.
Data: <Ð ­èz > D0 14 AD E8 7A 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000027AE8AD14D0, 40 bytes long.
Data: < جèz ù¬èz > 90 D8 AC E8 7A 02 00 00 90 F9 AC E8 7A 02 00 00
{72} normal block at 0x0000027AE8ACE3D0, 16 bytes long.
Data: < êv¤÷ > 80 EA 76 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000027AE8ACDCA0, 16 bytes long.
Data: <@év¤÷ > 40 E9 76 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000027AE8ACDBB0, 16 bytes long.
Data: <øWs¤÷ > F8 57 73 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027AE8ACD700, 16 bytes long.
Data: <ØWs¤÷ > D8 57 73 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027AE8ACDC50, 16 bytes long.
Data: <P s¤÷ > 50 04 73 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027AE8ACD9D0, 16 bytes long.
Data: <0 s¤÷ > 30 04 73 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027AE8ACDF70, 16 bytes long.
Data: <à s¤÷ > E0 02 73 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027AE8ACD6B0, 16 bytes long.
Data: < s¤÷ > 10 04 73 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027AE8ACE330, 16 bytes long.
Data: <p s¤÷ > 70 04 73 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027AE8ACE010, 16 bytes long.
Data: < Àq¤÷ > 18 C0 71 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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