Task 38628954
| Name | MCL1_RE_A42_A32_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND7525_0 |
| Workunit | 31578516 |
| Created | 24 Apr 2026, 23:41:49 UTC |
| Sent | 24 Apr 2026, 23:41:55 UTC |
| Report deadline | 29 Apr 2026, 23:41:55 UTC |
| Received | 25 Apr 2026, 0:50:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 609285 |
| Run time | 1 hours 7 min 4 sec |
| CPU time | 1 hours 5 min 18 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 111,639.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 517.78 MB |
| Peak swap size | 12.96 GB |
| Peak disk usage | 2.91 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>
16:42:37 (50392): wrapper (7.9.26016): starting
16:42:37 (50392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A32_0.pdb
QB_A42_A32_0.xml
QB_A42_A32.inpcrd
QB_A42_A32_input.yaml
QB_A42_A32.pdb
QB_A42_A32.prmtop
QB_A42_A32_sys.xml
run.bat
run.sh
16:42:38 (50392): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:42:38 (50392): 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
17:49:08 (50392): C:/Windows/system32/cmd.exe exited; CPU time 3918.093750
17:49:08 (50392): app exit status: 0x16
17:49:08 (50392): 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: 71165519 bytes.
Dumping objects ->
{3835200} normal block at 0x000002B5487D4E80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x000002B5487D4E10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835178} normal block at 0x000002B5487D54A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835167} normal block at 0x000002B5487D4FD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835156} normal block at 0x000002B5487D5430, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835125} normal block at 0x000002B54A66A9B0, 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) : {3835112} normal block at 0x000002B5487CD5E0, 8 bytes long.
Data: < ÎHµ > 00 00 CE 48 B5 02 00 00
{3833961} normal block at 0x000002B5487CDDB0, 8 bytes long.
Data: <ðFlJµ > F0 46 6C 4A B5 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002B5487C0EA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002B5487C1FE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000002B5487D5B40, 16 bytes long.
Data: < l}Hµ > 98 6C 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002B5487D6130, 16 bytes long.
Data: <pl}Hµ > 70 6C 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002B5487D1C00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000002B5487D61D0, 16 bytes long.
Data: <Hl}Hµ > 48 6C 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002B5487D60E0, 16 bytes long.
Data: < l}Hµ > 20 6C 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002B5487D6040, 16 bytes long.
Data: <øk}Hµ > F8 6B 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002B5487D5E10, 16 bytes long.
Data: <Ðk}Hµ > D0 6B 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002B5487D4EF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000002B5487D5EB0, 16 bytes long.
Data: <h |Hµ > 68 08 7C 48 B5 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002B5487D1BA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000002B5487D5A50, 16 bytes long.
Data: <@ |Hµ > 40 08 7C 48 B5 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002B5487D5FF0, 16 bytes long.
Data: < |Hµ > 18 08 7C 48 B5 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002B5487D5A00, 16 bytes long.
Data: <ð |Hµ > F0 07 7C 48 B5 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B5487D5DC0, 16 bytes long.
Data: <È |Hµ > C8 07 7C 48 B5 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002B5487D59B0, 16 bytes long.
Data: <  |Hµ > A0 07 7C 48 B5 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002B5487D66D0, 16 bytes long.
Data: <x |Hµ > 78 07 7C 48 B5 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002B5487D1240, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002B5487D6630, 16 bytes long.
Data: <P |Hµ > 50 07 7C 48 B5 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002B5487C0750, 320 bytes long.
Data: <0f}Hµ @ }Hµ > 30 66 7D 48 B5 02 00 00 40 12 7D 48 B5 02 00 00
{276} normal block at 0x000002B5487D6400, 16 bytes long.
Data: <°k}Hµ > B0 6B 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002B5487D5AA0, 16 bytes long.
Data: < k}Hµ > 88 6B 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002B5487D16C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000002B5487D5FA0, 16 bytes long.
Data: <`k}Hµ > 60 6B 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002B5487D19C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000002B5487D68B0, 16 bytes long.
Data: <¨j}Hµ > A8 6A 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002B5487D5F00, 16 bytes long.
Data: < j}Hµ > 80 6A 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B5487D65E0, 16 bytes long.
Data: <Xj}Hµ > 58 6A 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002B5487D6360, 16 bytes long.
Data: <0j}Hµ > 30 6A 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002B5487D5AF0, 16 bytes long.
Data: < j}Hµ > 08 6A 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002B5487D6540, 16 bytes long.
Data: <ài}Hµ > E0 69 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002B5487D6810, 16 bytes long.
Data: < Q}Hµ > 20 51 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002B5487D5120, 40 bytes long.
Data: < h}Hµ °©fJµ > 10 68 7D 48 B5 02 00 00 B0 A9 66 4A B5 02 00 00
{262} normal block at 0x000002B5487D6090, 16 bytes long.
Data: <Ài}Hµ > C0 69 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002B5487D6180, 16 bytes long.
Data: < i}Hµ > 98 69 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002B5487D1360, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000002B5487D6770, 16 bytes long.
Data: <pi}Hµ > 70 69 7D 48 B5 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002B5487D6970, 992 bytes long.
Data: <pg}Hµ ` }Hµ > 70 67 7D 48 B5 02 00 00 60 13 7D 48 B5 02 00 00
{94} normal block at 0x000002B5487D0F40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002B5487CD6D0, 16 bytes long.
Data: <0Ù{Hµ > 30 D9 7B 48 B5 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002B5487BD930, 40 bytes long.
Data: <ÐÖ|Hµ @ }Hµ > D0 D6 7C 48 B5 02 00 00 40 0F 7D 48 B5 02 00 00
{71} normal block at 0x000002B5487CE080, 16 bytes long.
Data: < ê•ë÷ > 80 EA 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002B5487CD450, 16 bytes long.
Data: <@é•ë÷ > 40 E9 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002B5487CD400, 16 bytes long.
Data: <øW’ë÷ > F8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002B5487CDFE0, 16 bytes long.
Data: <ØW’ë÷ > D8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002B5487CDA90, 16 bytes long.
Data: <P ’ë÷ > 50 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002B5487CDD10, 16 bytes long.
Data: <0 ’ë÷ > 30 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B5487CDB30, 16 bytes long.
Data: <à ’ë÷ > E0 02 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B5487CD900, 16 bytes long.
Data: < ’ë÷ > 10 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B5487CD7C0, 16 bytes long.
Data: <p ’ë÷ > 70 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002B5487CD8B0, 16 bytes long.
Data: < À ë÷ > 18 C0 90 EB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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