Task 38628953
| Name | MCL1_RE_A33_A38_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND5611_0 |
| Workunit | 31578515 |
| Created | 24 Apr 2026, 23:39:59 UTC |
| Sent | 24 Apr 2026, 23:40:03 UTC |
| Report deadline | 29 Apr 2026, 23:40:03 UTC |
| Received | 25 Apr 2026, 2:26:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 629717 |
| Run time | 1 hours 3 min 28 sec |
| CPU time | 1 hours 3 min 28 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 28,392.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 527.49 MB |
| Peak swap size | 12.73 GB |
| Peak disk usage | 2.91 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>
20:22:13 (230972): wrapper (7.9.26016): starting
20:22:13 (230972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A38_0.pdb
QB_A33_A38_0.xml
QB_A33_A38.inpcrd
QB_A33_A38_input.yaml
QB_A33_A38.pdb
QB_A33_A38.prmtop
QB_A33_A38_sys.xml
run.bat
run.sh
20:22:14 (230972): Library/usr/bin/tar.exe exited; CPU time 0.046875
20:22:14 (230972): 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
21:24:22 (230972): C:/Windows/system32/cmd.exe exited; CPU time 3808.718750
21:24:22 (230972): app exit status: 0x16
21:24:22 (230972): 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: 84558599 bytes.
Dumping objects ->
{3835311} normal block at 0x000001C3E8196D00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x000001C3E81970F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835289} normal block at 0x000001C3E8197400, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835278} normal block at 0x000001C3E81976A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835267} normal block at 0x000001C3E8196980, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835236} normal block at 0x000001C3E819F230, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x000001C3E8200DE0, 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) : {3835222} normal block at 0x000001C3E656D430, 8 bytes long.
Data: < Sæà > 00 00 53 E6 C3 01 00 00
{3834575} normal block at 0x000001C3E82005A0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000001C3E656DD90, 8 bytes long.
Data: < h'èà > 80 68 27 E8 C3 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C3E65613C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C3E6561CD0, 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 0x000001C3E6577EB0, 16 bytes long.
Data: <ȉWæà > C8 89 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C3E6578090, 16 bytes long.
Data: < ‰Wæà > A0 89 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C3E6570390, 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 0x000001C3E6577A50, 16 bytes long.
Data: <x‰Wæà > 78 89 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C3E65784A0, 16 bytes long.
Data: <P‰Wæà > 50 89 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C3E6578450, 16 bytes long.
Data: <(‰Wæà > 28 89 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C3E6577DC0, 16 bytes long.
Data: < ‰Wæà > 00 89 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C3E6575200, 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 0x000001C3E6577FA0, 16 bytes long.
Data: <8öUæà > 38 F6 55 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C3E656F6D0, 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 0x000001C3E6578400, 16 bytes long.
Data: < öUæà > 10 F6 55 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C3E6577D70, 16 bytes long.
Data: <èõUæà > E8 F5 55 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C3E6578040, 16 bytes long.
Data: <ÀõUæà > C0 F5 55 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C3E6577C30, 16 bytes long.
Data: < õUæà > 98 F5 55 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C3E6577D20, 16 bytes long.
Data: <põUæà > 70 F5 55 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C3E65783B0, 16 bytes long.
Data: <HõUæà > 48 F5 55 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C3E656F790, 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 0x000001C3E6578270, 16 bytes long.
Data: < õUæà > 20 F5 55 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C3E655F520, 320 bytes long.
Data: <p‚Wæà ÷Væà > 70 82 57 E6 C3 01 00 00 90 F7 56 E6 C3 01 00 00
{276} normal block at 0x000001C3E6577B90, 16 bytes long.
Data: <à Wæà > E0 88 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C3E6578130, 16 bytes long.
Data: <¸ Wæà > B8 88 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C3E65705D0, 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 0x000001C3E6578220, 16 bytes long.
Data: < Wæà > 90 88 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C3E6570270, 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 0x000001C3E6577CD0, 16 bytes long.
Data: <؇Wæà > D8 87 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C3E65781D0, 16 bytes long.
Data: <°‡Wæà > B0 87 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C3E6577AA0, 16 bytes long.
Data: < ‡Wæà > 88 87 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C3E6578360, 16 bytes long.
Data: <`‡Wæà > 60 87 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C3E65780E0, 16 bytes long.
Data: <8‡Wæà > 38 87 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C3E6578310, 16 bytes long.
Data: < ‡Wæà > 10 87 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C3E6577960, 16 bytes long.
Data: <`OWæà > 60 4F 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C3E6574F60, 40 bytes long.
Data: <`yWæà 0ò èà > 60 79 57 E6 C3 01 00 00 30 F2 19 E8 C3 01 00 00
{262} normal block at 0x000001C3E6577E60, 16 bytes long.
Data: <ð†Wæà > F0 86 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C3E6578180, 16 bytes long.
Data: <ȆWæà > C8 86 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C3E65703F0, 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 0x000001C3E6577FF0, 16 bytes long.
Data: < †Wæà > A0 86 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C3E65786A0, 992 bytes long.
Data: <ð Wæà ð Wæà > F0 7F 57 E6 C3 01 00 00 F0 03 57 E6 C3 01 00 00
{94} normal block at 0x000001C3E6570450, 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 0x000001C3E656D6B0, 16 bytes long.
Data: < QWæà > 20 51 57 E6 C3 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001C3E6575120, 40 bytes long.
Data: <°ÖVæà P Wæà > B0 D6 56 E6 C3 01 00 00 50 04 57 E6 C3 01 00 00
{71} normal block at 0x000001C3E656DD40, 16 bytes long.
Data: < êVóö > 80 EA 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C3E656E0B0, 16 bytes long.
Data: <@éVóö > 40 E9 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C3E656DB10, 16 bytes long.
Data: <øWSóö > F8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C3E656E010, 16 bytes long.
Data: <ØWSóö > D8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C3E656DCF0, 16 bytes long.
Data: <P Sóö > 50 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C3E656D700, 16 bytes long.
Data: <0 Sóö > 30 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C3E656D660, 16 bytes long.
Data: <à Sóö > E0 02 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C3E656DE30, 16 bytes long.
Data: < Sóö > 10 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C3E656DAC0, 16 bytes long.
Data: <p Sóö > 70 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C3E656E1F0, 16 bytes long.
Data: < ÀQóö > 18 C0 51 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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