Task 38629022
| Name | MCL1_RE_A10_A33_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND4512_0 |
| Workunit | 31578576 |
| Created | 25 Apr 2026, 0:22:23 UTC |
| Sent | 25 Apr 2026, 0:22:29 UTC |
| Report deadline | 30 Apr 2026, 0:22:29 UTC |
| Received | 25 Apr 2026, 12:39:40 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650843 |
| Run time | 2 hours 31 min 52 sec |
| CPU time | 2 hours 31 min 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,187.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 506.39 MB |
| Peak swap size | 8.05 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>
06:07:58 (4120): wrapper (7.9.26016): starting
06:07:58 (4120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A33_0.pdb
QB_A10_A33_0.xml
QB_A10_A33.inpcrd
QB_A10_A33_input.yaml
QB_A10_A33.pdb
QB_A10_A33.prmtop
QB_A10_A33_sys.xml
run.bat
run.sh
06:07:59 (4120): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:07:59 (4120): 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
08:38:19 (4120): C:/Windows/system32/cmd.exe exited; CPU time 9112.453125
08:38:19 (4120): app exit status: 0x16
08:38:19 (4120): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 158607893 bytes.
Dumping objects ->
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{3835216} normal block at 0x000001CFF2083DA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835205} normal block at 0x000001CFF2083BE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835194} normal block at 0x000001CFF2083940, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835183} normal block at 0x000001CFF2083C50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835152} normal block at 0x000001CFF3D93460, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835141} normal block at 0x000001CFF3DAD3F0, 102 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) : {3835138} normal block at 0x000001CFF207D9F0, 8 bytes long.
Data: < òÏ > 00 00 03 F2 CF 01 00 00
{3834545} normal block at 0x000001CFF3DADB80, 102 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 0x000001CFF207DCC0, 8 bytes long.
Data: < Õ òÏ > A0 D5 06 F2 CF 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CFF2070E90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001CFF20717B0, 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 0x000001CFF2084470, 16 bytes long.
Data: <XW òÏ > 58 57 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CFF2084830, 16 bytes long.
Data: <0W òÏ > 30 57 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CFF2080B30, 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 0x000001CFF20850F0, 16 bytes long.
Data: < W òÏ > 08 57 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CFF2084F10, 16 bytes long.
Data: <àV òÏ > E0 56 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CFF20853C0, 16 bytes long.
Data: <¸V òÏ > B8 56 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CFF20851E0, 16 bytes long.
Data: < V òÏ > 90 56 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CFF2083E10, 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 0x000001CFF20850A0, 16 bytes long.
Data: <X³ òÏ > 58 B3 06 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CFF2081310, 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 0x000001CFF2085190, 16 bytes long.
Data: <0³ òÏ > 30 B3 06 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CFF20846F0, 16 bytes long.
Data: < ³ òÏ > 08 B3 06 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CFF2084E70, 16 bytes long.
Data: <ಠòÏ > E0 B2 06 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CFF2084920, 16 bytes long.
Data: <¸² òÏ > B8 B2 06 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CFF2085050, 16 bytes long.
Data: < ² òÏ > 90 B2 06 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CFF20847E0, 16 bytes long.
Data: <h² òÏ > 68 B2 06 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CFF2080950, 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 0x000001CFF2084600, 16 bytes long.
Data: <@² òÏ > 40 B2 06 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CFF206B240, 320 bytes long.
Data: < F òÏ P òÏ > 00 46 08 F2 CF 01 00 00 50 09 08 F2 CF 01 00 00
{277} normal block at 0x000001CFF2084AB0, 16 bytes long.
Data: <pV òÏ > 70 56 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CFF2084E20, 16 bytes long.
Data: <HV òÏ > 48 56 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CFF2080E90, 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 0x000001CFF2084DD0, 16 bytes long.
Data: < V òÏ > 20 56 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CFF20808F0, 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 0x000001CFF2084D30, 16 bytes long.
Data: <hU òÏ > 68 55 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CFF2084510, 16 bytes long.
Data: <@U òÏ > 40 55 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CFF2084BA0, 16 bytes long.
Data: < U òÏ > 18 55 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CFF2085370, 16 bytes long.
Data: <ðT òÏ > F0 54 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CFF2084B50, 16 bytes long.
Data: <ÈT òÏ > C8 54 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CFF2085320, 16 bytes long.
Data: < T òÏ > A0 54 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CFF2084BF0, 16 bytes long.
Data: < ; òÏ > 00 3B 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CFF2083B00, 40 bytes long.
Data: <ðK òÏ `4ÙóÏ > F0 4B 08 F2 CF 01 00 00 60 34 D9 F3 CF 01 00 00
{263} normal block at 0x000001CFF2084D80, 16 bytes long.
Data: < T òÏ > 80 54 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CFF2085230, 16 bytes long.
Data: <XT òÏ > 58 54 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CFF2080830, 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 0x000001CFF2084740, 16 bytes long.
Data: <0T òÏ > 30 54 08 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CFF2085430, 992 bytes long.
Data: <@G òÏ 0 òÏ > 40 47 08 F2 CF 01 00 00 30 08 08 F2 CF 01 00 00
{95} normal block at 0x000001CFF2080DD0, 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 0x000001CFF207DC70, 16 bytes long.
Data: <Pñ òÏ > 50 F1 06 F2 CF 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001CFF206F150, 40 bytes long.
Data: <pÜ òÏ Ð òÏ > 70 DC 07 F2 CF 01 00 00 D0 0D 08 F2 CF 01 00 00
{72} normal block at 0x000001CFF207DA90, 16 bytes long.
Data: < ê¤|ö > 80 EA A4 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CFF207DC20, 16 bytes long.
Data: <@é¤|ö > 40 E9 A4 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CFF207D090, 16 bytes long.
Data: <øW¡|ö > F8 57 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CFF207D7C0, 16 bytes long.
Data: <ØW¡|ö > D8 57 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CFF207DD10, 16 bytes long.
Data: <P ¡|ö > 50 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CFF207DB30, 16 bytes long.
Data: <0 ¡|ö > 30 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CFF207DAE0, 16 bytes long.
Data: <à ¡|ö > E0 02 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CFF207D220, 16 bytes long.
Data: < ¡|ö > 10 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CFF207D4F0, 16 bytes long.
Data: <p ¡|ö > 70 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CFF207D450, 16 bytes long.
Data: < ÀŸ|ö > 18 C0 9F 7C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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