Task 38612418
| Name | CDK2_A14_A11_r0_4-QUICO_ATM_OpenFF_CDK2-3-6-RND7453_0 |
| Workunit | 31565031 |
| Created | 16 Apr 2026, 7:02:37 UTC |
| Sent | 16 Apr 2026, 7:02:42 UTC |
| Report deadline | 21 Apr 2026, 7:02:42 UTC |
| Received | 16 Apr 2026, 15:49:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 613630 |
| Run time | 4 hours 0 min 25 sec |
| CPU time | 3 hours 33 min 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 53,036.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 812.21 MB |
| Peak swap size | 7.39 GB |
| Peak disk usage | 3.13 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>
04:48:55 (8272): wrapper (7.9.26016): starting
04:48:55 (8272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A11_0.pdb
QB_A14_A11_0.xml
QB_A14_A11.inpcrd
QB_A14_A11_input.yaml
QB_A14_A11.pdb
QB_A14_A11.prmtop
QB_A14_A11_sys.xml
run.bat
run.sh
04:48:57 (8272): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:48:57 (8272): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
08:48:28 (8272): C:/Windows/system32/cmd.exe exited; CPU time 12832.187500
08:48:28 (8272): app exit status: 0x16
08:48:28 (8272): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 185235901 bytes.
Dumping objects ->
{3835649} normal block at 0x000001FD33914310, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835638} normal block at 0x000001FD31C74D20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835627} normal block at 0x000001FD31C74CB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835616} normal block at 0x000001FD31C75110, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835605} normal block at 0x000001FD31C74C40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835574} normal block at 0x000001FD338B8750, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835563} normal block at 0x000001FD31C9A370, 155 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) : {3835560} normal block at 0x000001FD31C6E150, 8 bytes long.
Data: < ý1ý > 00 00 FD 31 FD 01 00 00
{3834734} normal block at 0x000001FD31C99E30, 155 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 0x000001FD31C6D610, 8 bytes long.
Data: < ÙÅ1ý > 20 D9 C5 31 FD 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FD31C60D20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001FD31C625F0, 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 0x000001FD31C76040, 16 bytes long.
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{296} normal block at 0x000001FD31C75F50, 16 bytes long.
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{295} normal block at 0x000001FD31C6FC30, 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 0x000001FD31C76180, 16 bytes long.
Data: <XkÇ1ý > 58 6B C7 31 FD 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FD31C76400, 16 bytes long.
Data: <0kÇ1ý > 30 6B C7 31 FD 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FD31C75A50, 16 bytes long.
Data: < kÇ1ý > 08 6B C7 31 FD 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001FD31C75C80, 16 bytes long.
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{290} normal block at 0x000001FD31C74E00, 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 0x000001FD31C75BE0, 16 bytes long.
Data: < ôÅ1ý > 88 F4 C5 31 FD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FD31C6FED0, 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 0x000001FD31C75F00, 16 bytes long.
Data: <`ôÅ1ý > 60 F4 C5 31 FD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FD31C76360, 16 bytes long.
Data: <8ôÅ1ý > 38 F4 C5 31 FD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FD31C75960, 16 bytes long.
Data: < ôÅ1ý > 10 F4 C5 31 FD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FD31C75AF0, 16 bytes long.
Data: <èóÅ1ý > E8 F3 C5 31 FD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FD31C76130, 16 bytes long.
Data: <ÀóÅ1ý > C0 F3 C5 31 FD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FD31C75A00, 16 bytes long.
Data: < óÅ1ý > 98 F3 C5 31 FD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FD31C6FE10, 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 0x000001FD31C75EB0, 16 bytes long.
Data: <póÅ1ý > 70 F3 C5 31 FD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FD31C5F370, 320 bytes long.
Data: <°^Ç1ý þÆ1ý > B0 5E C7 31 FD 01 00 00 10 FE C6 31 FD 01 00 00
{277} normal block at 0x000001FD31C75E60, 16 bytes long.
Data: <ÀjÇ1ý > C0 6A C7 31 FD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FD31C75FF0, 16 bytes long.
Data: < jÇ1ý > 98 6A C7 31 FD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FD31C6FFF0, 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 0x000001FD31C75B40, 16 bytes long.
Data: <pjÇ1ý > 70 6A C7 31 FD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FD31C6F9F0, 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 0x000001FD31C766D0, 16 bytes long.
Data: <¸iÇ1ý > B8 69 C7 31 FD 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FD31C75B90, 16 bytes long.
Data: < iÇ1ý > 90 69 C7 31 FD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FD31C76090, 16 bytes long.
Data: <hiÇ1ý > 68 69 C7 31 FD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FD31C758C0, 16 bytes long.
Data: <@iÇ1ý > 40 69 C7 31 FD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FD31C75DC0, 16 bytes long.
Data: < iÇ1ý > 18 69 C7 31 FD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FD31C76310, 16 bytes long.
Data: <ðhÇ1ý > F0 68 C7 31 FD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FD31C75FA0, 16 bytes long.
Data: <ðJÇ1ý > F0 4A C7 31 FD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FD31C74AF0, 40 bytes long.
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{263} normal block at 0x000001FD31C759B0, 16 bytes long.
Data: <ÐhÇ1ý > D0 68 C7 31 FD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FD31C762C0, 16 bytes long.
Data: <¨hÇ1ý > A8 68 C7 31 FD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FD31C701D0, 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 0x000001FD31C75D20, 16 bytes long.
Data: < hÇ1ý > 80 68 C7 31 FD 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FD31C76880, 992 bytes long.
Data: < ]Ç1ý Ð Ç1ý > 20 5D C7 31 FD 01 00 00 D0 01 C7 31 FD 01 00 00
{95} normal block at 0x000001FD31C6F930, 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 0x000001FD31C6DB60, 16 bytes long.
Data: <pðÅ1ý > 70 F0 C5 31 FD 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001FD31C5F070, 40 bytes long.
Data: <`ÛÆ1ý 0ùÆ1ý > 60 DB C6 31 FD 01 00 00 30 F9 C6 31 FD 01 00 00
{72} normal block at 0x000001FD31C6D7F0, 16 bytes long.
Data: < êÝIö > 80 EA DD 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001FD31C6DB10, 16 bytes long.
Data: <@éÝIö > 40 E9 DD 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001FD31C6D980, 16 bytes long.
Data: <øWÚIö > F8 57 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FD31C6E0B0, 16 bytes long.
Data: <ØWÚIö > D8 57 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FD31C6D750, 16 bytes long.
Data: <P ÚIö > 50 04 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FD31C6D5C0, 16 bytes long.
Data: <0 ÚIö > 30 04 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FD31C6DF70, 16 bytes long.
Data: <à ÚIö > E0 02 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FD31C6DE80, 16 bytes long.
Data: < ÚIö > 10 04 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FD31C6E100, 16 bytes long.
Data: <p ÚIö > 70 04 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FD31C6D840, 16 bytes long.
Data: < ÀØIö > 18 C0 D8 49 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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