Task 38621563
| Name | CDK2_A08_A10_r0_4-QUICO_ATM_OpenFF_CDK2-2-6-RND4571_0 |
| Workunit | 31572429 |
| Created | 20 Apr 2026, 10:11:53 UTC |
| Sent | 20 Apr 2026, 10:11:53 UTC |
| Report deadline | 25 Apr 2026, 10:11:53 UTC |
| Received | 20 Apr 2026, 17:26:07 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649403 |
| Run time | 7 hours 6 min 50 sec |
| CPU time | 6 hours 35 min 42 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,151.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 781.25 MB |
| Peak swap size | 6.94 GB |
| Peak disk usage | 3.75 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:15:35 (9300): wrapper (7.9.26016): starting
18:15:35 (9300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
18:15:38 (9300): Library/usr/bin/tar.exe exited; CPU time 0.031250
18:15:38 (9300): 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\7\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\7\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\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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
01:19:43 (9300): C:/Windows/system32/cmd.exe exited; CPU time 23742.656250
01:19:43 (9300): app exit status: 0x16
01:19:43 (9300): 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: 516292535 bytes.
Dumping objects ->
{3835246} normal block at 0x000001F8957ECBB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x000001F8957C6AE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000001F8957C67D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835213} normal block at 0x000001F8957C6990, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835202} normal block at 0x000001F8957C6A00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835171} normal block at 0x000001F8973CB950, 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) : {3835158} normal block at 0x000001F8957BE7B0, 8 bytes long.
Data: < ¸•ø > 00 00 B8 95 F8 01 00 00
{3833973} normal block at 0x000001F8957BD950, 8 bytes long.
Data: <°DB—ø > B0 44 42 97 F8 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001F8957B1B10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001F8957B24D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000001F8957C7A60, 16 bytes long.
Data: <X‚|•ø > 58 82 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001F8957C7330, 16 bytes long.
Data: <0‚|•ø > 30 82 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001F8957C0910, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000001F8957C7A10, 16 bytes long.
Data: < ‚|•ø > 08 82 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F8957C7600, 16 bytes long.
Data: <à |•ø > E0 81 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F8957C7AB0, 16 bytes long.
Data: <¸ |•ø > B8 81 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F8957C79C0, 16 bytes long.
Data: < |•ø > 90 81 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F8957C6CA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000001F8957C7EC0, 16 bytes long.
Data: <8 {•ø > 38 04 7B 95 F8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F8957BFBF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000001F8957C7380, 16 bytes long.
Data: < {•ø > 10 04 7B 95 F8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F8957C70B0, 16 bytes long.
Data: <è {•ø > E8 03 7B 95 F8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F8957C7E20, 16 bytes long.
Data: <À {•ø > C0 03 7B 95 F8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F8957C7CE0, 16 bytes long.
Data: < {•ø > 98 03 7B 95 F8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F8957C7290, 16 bytes long.
Data: <p {•ø > 70 03 7B 95 F8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F8957C6F70, 16 bytes long.
Data: <H {•ø > 48 03 7B 95 F8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F8957C07F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000001F8957C7010, 16 bytes long.
Data: < {•ø > 20 03 7B 95 F8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F8957B0320, 320 bytes long.
Data: < p|•ø ð |•ø > 10 70 7C 95 F8 01 00 00 F0 07 7C 95 F8 01 00 00
{282} normal block at 0x000001F8957C7970, 16 bytes long.
Data: <p |•ø > 70 81 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F8957C7880, 16 bytes long.
Data: <H |•ø > 48 81 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F8957C04F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000001F8957C72E0, 16 bytes long.
Data: < |•ø > 20 81 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F8957C0310, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000001F8957C7420, 16 bytes long.
Data: <h |•ø > 68 80 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F8957C7920, 16 bytes long.
Data: <@ |•ø > 40 80 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F8957C7830, 16 bytes long.
Data: < |•ø > 18 80 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F8957C7E70, 16 bytes long.
Data: <ð |•ø > F0 7F 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F8957C75B0, 16 bytes long.
Data: <È |•ø > C8 7F 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F8957C76F0, 16 bytes long.
Data: <  |•ø > A0 7F 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F8957C7060, 16 bytes long.
Data: < i|•ø > 20 69 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F8957C6920, 40 bytes long.
Data: <`p|•ø P¹<—ø > 60 70 7C 95 F8 01 00 00 50 B9 3C 97 F8 01 00 00
{268} normal block at 0x000001F8957C7510, 16 bytes long.
Data: < |•ø > 80 7F 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F8957C7240, 16 bytes long.
Data: <X |•ø > 58 7F 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F8957BFE90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000001F8957C71F0, 16 bytes long.
Data: <0 |•ø > 30 7F 7C 95 F8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F8957C7F30, 992 bytes long.
Data: <ðq|•ø þ{•ø > F0 71 7C 95 F8 01 00 00 90 FE 7B 95 F8 01 00 00
{100} normal block at 0x000001F8957C05B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001F8957BDF90, 16 bytes long.
Data: < Ùz•ø > 80 D9 7A 95 F8 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001F8957AD980, 40 bytes long.
Data: < ß{•ø ° |•ø > 90 DF 7B 95 F8 01 00 00 B0 05 7C 95 F8 01 00 00
{77} normal block at 0x000001F8957BD900, 16 bytes long.
Data: < êk ö > 80 EA 6B 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001F8957BE800, 16 bytes long.
Data: <@ék ö > 40 E9 6B 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001F8957BE760, 16 bytes long.
Data: <øWh ö > F8 57 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001F8957BE210, 16 bytes long.
Data: <ØWh ö > D8 57 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001F8957BE0D0, 16 bytes long.
Data: <P h ö > 50 04 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F8957BE350, 16 bytes long.
Data: <0 h ö > 30 04 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F8957BE710, 16 bytes long.
Data: <à h ö > E0 02 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F8957BDE00, 16 bytes long.
Data: < h ö > 10 04 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F8957BE6C0, 16 bytes long.
Data: <p h ö > 70 04 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F8957BE670, 16 bytes long.
Data: < Àf ö > 18 C0 66 99 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra