Task 38624115
| Name | CDK2_A06_A01_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-2-6-RND9296_1 |
| Workunit | 31566633 |
| Created | 22 Apr 2026, 11:55:18 UTC |
| Sent | 22 Apr 2026, 11:55:21 UTC |
| Report deadline | 27 Apr 2026, 11:55:21 UTC |
| Received | 22 Apr 2026, 17:45:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648619 |
| Run time | 2 hours 13 min 15 sec |
| CPU time | 2 hours 13 min 15 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 30,555.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 700.17 MB |
| Peak swap size | 10.08 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:31:50 (25528): wrapper (7.9.26016): starting
17:31:50 (25528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
17:31:51 (25528): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:31:52 (25528): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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 "X:\BOINC_Data\02_9002\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\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
19:42:54 (25528): C:/Windows/system32/cmd.exe exited; CPU time 7995.046875
19:42:54 (25528): app exit status: 0x16
19:42:54 (25528): called boinc_finish(195)
0 bytes in 0 Free Blocks.
646 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: 134699985 bytes.
Dumping objects ->
{3835650} normal block at 0x00000219DD44ADB0, 48 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835639} normal block at 0x00000219DD44A720, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835628} normal block at 0x00000219DB645660, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835617} normal block at 0x00000219DB6455F0, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835606} normal block at 0x00000219DB6450B0, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3835575} normal block at 0x00000219DD43B130, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835564} normal block at 0x00000219DD448D10, 195 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) : {3835561} normal block at 0x00000219DB63B030, 8 bytes long.
Data: < °Û > 00 00 B0 DB 19 02 00 00
{3834735} normal block at 0x00000219DD449F10, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x00000219DB63AF90, 8 bytes long.
Data: <àQIÝ > E0 51 49 DD 19 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000219DB631970, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000219DB632BA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000219DB646170, 16 bytes long.
Data: <¨odÛ > A8 6F 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000219DB646B20, 16 bytes long.
Data: < odÛ > 80 6F 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000219DB6406B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000219DB646120, 16 bytes long.
Data: <XodÛ > 58 6F 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000219DB646210, 16 bytes long.
Data: <0odÛ > 30 6F 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000219DB646530, 16 bytes long.
Data: < odÛ > 08 6F 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000219DB6463F0, 16 bytes long.
Data: <àndÛ > E0 6E 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000219DB6456D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000219DB646AD0, 16 bytes long.
Data: < òbÛ > 98 F2 62 DB 19 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000219DB640710, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000219DB6464E0, 16 bytes long.
Data: <pòbÛ > 70 F2 62 DB 19 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000219DB6463A0, 16 bytes long.
Data: <HòbÛ > 48 F2 62 DB 19 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000219DB646490, 16 bytes long.
Data: < òbÛ > 20 F2 62 DB 19 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000219DB646990, 16 bytes long.
Data: <øñbÛ > F8 F1 62 DB 19 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000219DB646760, 16 bytes long.
Data: <ÐñbÛ > D0 F1 62 DB 19 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000219DB645DB0, 16 bytes long.
Data: <¨ñbÛ > A8 F1 62 DB 19 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000219DB640290, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000219DB6467B0, 16 bytes long.
Data: < ñbÛ > 80 F1 62 DB 19 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000219DB62F180, 320 bytes long.
Data: <°gdÛ dÛ > B0 67 64 DB 19 02 00 00 90 02 64 DB 19 02 00 00
{274} normal block at 0x00000219DB646940, 16 bytes long.
Data: <ÀndÛ > C0 6E 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000219DB646A30, 16 bytes long.
Data: < ndÛ > 98 6E 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000219DB63FBD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000219DB6460D0, 16 bytes long.
Data: <pndÛ > 70 6E 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000219DB63F9F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000219DB646B70, 16 bytes long.
Data: <¸mdÛ > B8 6D 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000219DB645D60, 16 bytes long.
Data: < mdÛ > 90 6D 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000219DB645E00, 16 bytes long.
Data: <hmdÛ > 68 6D 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000219DB645D10, 16 bytes long.
Data: <@mdÛ > 40 6D 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000219DB6468F0, 16 bytes long.
Data: < mdÛ > 18 6D 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000219DB6462B0, 16 bytes long.
Data: <ðldÛ > F0 6C 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000219DB646440, 16 bytes long.
Data: < TdÛ > A0 54 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000219DB6454A0, 40 bytes long.
Data: <@ddÛ 0±CÝ > 40 64 64 DB 19 02 00 00 30 B1 43 DD 19 02 00 00
{260} normal block at 0x00000219DB645F90, 16 bytes long.
Data: <ÐldÛ > D0 6C 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000219DB6461C0, 16 bytes long.
Data: <¨ldÛ > A8 6C 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000219DB640230, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000219DB646710, 16 bytes long.
Data: < ldÛ > 80 6C 64 DB 19 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000219DB646C80, 992 bytes long.
Data: < gdÛ 0 dÛ > 10 67 64 DB 19 02 00 00 30 02 64 DB 19 02 00 00
{92} normal block at 0x00000219DB63F990, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000219DB63B580, 16 bytes long.
Data: <ð cÛ > F0 01 63 DB 19 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000219DB6301F0, 40 bytes long.
Data: < µcÛ ùcÛ > 80 B5 63 DB 19 02 00 00 90 F9 63 DB 19 02 00 00
{69} normal block at 0x00000219DB63B210, 16 bytes long.
Data: < ê'&÷ > 80 EA 27 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000219DB63AD60, 16 bytes long.
Data: <@é'&÷ > 40 E9 27 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000219DB63AEA0, 16 bytes long.
Data: <øW$&÷ > F8 57 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000219DB63B1C0, 16 bytes long.
Data: <ØW$&÷ > D8 57 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000219DB63B8F0, 16 bytes long.
Data: <P $&÷ > 50 04 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000219DB63ACC0, 16 bytes long.
Data: <0 $&÷ > 30 04 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000219DB63AC20, 16 bytes long.
Data: <à $&÷ > E0 02 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000219DB63B170, 16 bytes long.
Data: < $&÷ > 10 04 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000219DB63B120, 16 bytes long.
Data: <p $&÷ > 70 04 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000219DB63AE50, 16 bytes long.
Data: < À"&÷ > 18 C0 22 26 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra