Task 38609547
| Name | p38_A22_A16_r0_2-QUICO_ATM_OpenFF_p38-1-6-RND6680_0 |
| Workunit | 31562582 |
| Created | 15 Apr 2026, 0:38:29 UTC |
| Sent | 15 Apr 2026, 0:38:36 UTC |
| Report deadline | 20 Apr 2026, 0:38:36 UTC |
| Received | 15 Apr 2026, 13:14:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 617454 |
| Run time | 4 hours 11 min 47 sec |
| CPU time | 4 hours 6 min 49 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 37,179.72 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 701.47 MB |
| Peak swap size | 8.49 GB |
| Peak disk usage | 3.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:58:44 (11932): wrapper (7.9.26016): starting
10:58:44 (11932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A16_0.pdb
QB_A22_A16_0.xml
QB_A22_A16.inpcrd
QB_A22_A16_input.yaml
QB_A22_A16.pdb
QB_A22_A16.prmtop
QB_A22_A16_sys.xml
run.bat
run.sh
10:58:46 (11932): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:58:46 (11932): 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 'D:\Boinc\Data\slots\4\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 'D:\Boinc\Data\slots\4\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 "D:\Boinc\Data\slots\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\Boinc\Data\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\Boinc\Data\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\Boinc\Data\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\Boinc\Data\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\Data\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\Data\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\Data\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\Data\slots\4\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
15:08:45 (11932): C:/Windows/system32/cmd.exe exited; CPU time 14809.218750
15:08:45 (11932): app exit status: 0x16
15:08:45 (11932): called boinc_finish(195)
0 bytes in 0 Free Blocks.
458 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: 269607539 bytes.
Dumping objects ->
{3835280} normal block at 0x00000245983DCAA0, 48 bytes long.
Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{3835269} normal block at 0x00000245984756E0, 32 bytes long.
Data: <HOME=D:\Boinc\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{3835258} normal block at 0x00000245984765E0, 32 bytes long.
Data: <TMP=D:\Boinc\Dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 74
{3835247} normal block at 0x0000024598475BC0, 32 bytes long.
Data: <TEMP=D:\Boinc\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{3835236} normal block at 0x0000024598475680, 32 bytes long.
Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C
{3835205} normal block at 0x00000245983DCB10, 48 bytes long.
Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{3835194} normal block at 0x000002459668CC40, 141 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) : {3835191} normal block at 0x000002459662DEA0, 8 bytes long.
Data: < ±–E > 00 00 B1 96 45 02 00 00
{3834568} normal block at 0x000002459668C760, 141 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 0x000002459662D950, 8 bytes long.
Data: <°Øa–E > B0 D8 61 96 45 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024596621240, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000024596622430, 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 0x00000245966357D0, 16 bytes long.
Data: <xic–E > 78 69 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024596635690, 16 bytes long.
Data: <Pic–E > 50 69 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000024596630B10, 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 0x00000245966365E0, 16 bytes long.
Data: <(ic–E > 28 69 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024596635FF0, 16 bytes long.
Data: < ic–E > 00 69 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024596635FA0, 16 bytes long.
Data: <Øhc–E > D8 68 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000245966364F0, 16 bytes long.
Data: <°hc–E > B0 68 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024596633E30, 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 0x0000024596635AF0, 16 bytes long.
Data: < ïa–E > 98 EF 61 96 45 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024596630E10, 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 0x0000024596635C30, 16 bytes long.
Data: <pïa–E > 70 EF 61 96 45 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024596635B90, 16 bytes long.
Data: <Hïa–E > 48 EF 61 96 45 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024596635F50, 16 bytes long.
Data: < ïa–E > 20 EF 61 96 45 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024596636220, 16 bytes long.
Data: <øîa–E > F8 EE 61 96 45 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000245966361D0, 16 bytes long.
Data: <Ðîa–E > D0 EE 61 96 45 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024596636590, 16 bytes long.
Data: <¨îa–E > A8 EE 61 96 45 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024596630A50, 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 0x0000024596635F00, 16 bytes long.
Data: < îa–E > 80 EE 61 96 45 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002459661EE80, 320 bytes long.
Data: < _c–E P c–E > 00 5F 63 96 45 02 00 00 50 0A 63 96 45 02 00 00
{274} normal block at 0x0000024596636540, 16 bytes long.
Data: < hc–E > 90 68 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024596635E10, 16 bytes long.
Data: <hhc–E > 68 68 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000245966309F0, 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 0x0000024596636400, 16 bytes long.
Data: <@hc–E > 40 68 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024596630C30, 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 0x0000024596635870, 16 bytes long.
Data: < gc–E > 88 67 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024596636450, 16 bytes long.
Data: <`gc–E > 60 67 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024596636040, 16 bytes long.
Data: <8gc–E > 38 67 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000245966364A0, 16 bytes long.
Data: < gc–E > 10 67 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024596635D70, 16 bytes long.
Data: <èfc–E > E8 66 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024596635A00, 16 bytes long.
Data: <Àfc–E > C0 66 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024596635C80, 16 bytes long.
Data: <Ð9c–E > D0 39 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000245966339D0, 40 bytes long.
Data: < \c–E Ë= E > 80 5C 63 96 45 02 00 00 10 CB 3D 98 45 02 00 00
{260} normal block at 0x0000024596635730, 16 bytes long.
Data: < fc–E > A0 66 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000024596635E60, 16 bytes long.
Data: <xfc–E > 78 66 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000024596631110, 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 0x0000024596635D20, 16 bytes long.
Data: <Pfc–E > 50 66 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000024596636650, 992 bytes long.
Data: < ]c–E c–E > 20 5D 63 96 45 02 00 00 10 11 63 96 45 02 00 00
{92} normal block at 0x0000024596630990, 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 0x000002459662D1D0, 16 bytes long.
Data: < ?c–E > 10 3F 63 96 45 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000024596633F10, 40 bytes long.
Data: <ÐÑb–E c–E > D0 D1 62 96 45 02 00 00 90 09 63 96 45 02 00 00
{69} normal block at 0x000002459662DDB0, 16 bytes long.
Data: < êÝ»÷ > 80 EA DD BB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002459662DE50, 16 bytes long.
Data: <@éÝ»÷ > 40 E9 DD BB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002459662DD10, 16 bytes long.
Data: <øWÚ»÷ > F8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002459662DCC0, 16 bytes long.
Data: <ØWÚ»÷ > D8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002459662DB80, 16 bytes long.
Data: <P Ú»÷ > 50 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002459662DC20, 16 bytes long.
Data: <0 Ú»÷ > 30 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002459662DA90, 16 bytes long.
Data: <à Ú»÷ > E0 02 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002459662DA40, 16 bytes long.
Data: < Ú»÷ > 10 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002459662D860, 16 bytes long.
Data: <p Ú»÷ > 70 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002459662D680, 16 bytes long.
Data: < ÀØ»÷ > 18 C0 D8 BB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra