Task 38643139
| Name | shp2_A24_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2946_0 |
| Workunit | 31589751 |
| Created | 7 May 2026, 10:48:06 UTC |
| Sent | 7 May 2026, 10:48:16 UTC |
| Report deadline | 12 May 2026, 10:48:16 UTC |
| Received | 7 May 2026, 10:59:56 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 550955 |
| Run time | 2 min 47 sec |
| CPU time | 1 min 15 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,247.12 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 751.00 MB |
| Peak swap size | 10.01 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:56:46 (24124): wrapper (7.9.26016): starting
12:56:46 (24124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
12:56:48 (24124): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:56:48 (24124): 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\18\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\18\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\18\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\18\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\18\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\18\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
12:58:55 (24124): C:/Windows/system32/cmd.exe exited; CPU time 75.343750
12:58:55 (24124): app exit status: 0x16
12:58:55 (24124): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 1667193 bytes.
Dumping objects ->
{3835251} normal block at 0x0000017D30181DE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x0000017D2E3B05C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x0000017D2E3B0550, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835218} normal block at 0x0000017D2E3B0A20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835207} normal block at 0x0000017D2E3B0400, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835176} normal block at 0x0000017D30245880, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835165} normal block at 0x0000017D2E3DA3F0, 235 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) : {3835162} normal block at 0x0000017D2E3ADC40, 8 bytes long.
Data: < .} > 00 00 99 2E 7D 01 00 00
{3834559} normal block at 0x0000017D2E39E0A0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x0000017D2E3AD1A0, 8 bytes long.
Data: <°×9.} > B0 D7 39 2E 7D 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000017D2E3A1460, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000017D2E3A23E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x0000017D2E3B6220, 16 bytes long.
Data: < g;.} > 98 67 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000017D2E3B6090, 16 bytes long.
Data: <pg;.} > 70 67 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000017D2E3B1A60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x0000017D2E3B5690, 16 bytes long.
Data: <Hg;.} > 48 67 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000017D2E3B5D20, 16 bytes long.
Data: < g;.} > 20 67 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000017D2E3B5A00, 16 bytes long.
Data: <øf;.} > F8 66 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000017D2E3B5F50, 16 bytes long.
Data: <Ðf;.} > D0 66 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000017D2E3B06A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x0000017D2E3B5C80, 16 bytes long.
Data: < ó9.} > 08 F3 39 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000017D2E3B0F20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x0000017D2E3B5DC0, 16 bytes long.
Data: <àò9.} > E0 F2 39 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000017D2E3B62C0, 16 bytes long.
Data: <¸ò9.} > B8 F2 39 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000017D2E3B6040, 16 bytes long.
Data: < ò9.} > 90 F2 39 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000017D2E3B5D70, 16 bytes long.
Data: <hò9.} > 68 F2 39 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000017D2E3B5910, 16 bytes long.
Data: <@ò9.} > 40 F2 39 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000017D2E3B6310, 16 bytes long.
Data: < ò9.} > 18 F2 39 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000017D2E3B1520, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x0000017D2E3B5FF0, 16 bytes long.
Data: <ðñ9.} > F0 F1 39 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000017D2E39F1F0, 320 bytes long.
Data: <ð_;.} ;.} > F0 5F 3B 2E 7D 01 00 00 20 15 3B 2E 7D 01 00 00
{273} normal block at 0x0000017D2E3B5F00, 16 bytes long.
Data: <°f;.} > B0 66 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000017D2E3B6270, 16 bytes long.
Data: < f;.} > 88 66 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000017D2E3B1640, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x0000017D2E3B5640, 16 bytes long.
Data: <`f;.} > 60 66 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017D2E3B0C20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x0000017D2E3B5780, 16 bytes long.
Data: <¨e;.} > A8 65 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000017D2E3B56E0, 16 bytes long.
Data: < e;.} > 80 65 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000017D2E3B6180, 16 bytes long.
Data: <Xe;.} > 58 65 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000017D2E3B5CD0, 16 bytes long.
Data: <0e;.} > 30 65 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000017D2E3B5E60, 16 bytes long.
Data: < e;.} > 08 65 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000017D2E3B5BE0, 16 bytes long.
Data: <àd;.} > E0 64 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000017D2E3B6360, 16 bytes long.
Data: < ;.} > 90 03 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000017D2E3B0390, 40 bytes long.
Data: <`c;.} X$0} > 60 63 3B 2E 7D 01 00 00 80 58 24 30 7D 01 00 00
{259} normal block at 0x0000017D2E3B5820, 16 bytes long.
Data: <Àd;.} > C0 64 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000017D2E3B6130, 16 bytes long.
Data: < d;.} > 98 64 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000017D2E3B17C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000017D2E3B5B90, 16 bytes long.
Data: <pd;.} > 70 64 3B 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000017D2E3B6470, 992 bytes long.
Data: < [;.} À ;.} > 90 5B 3B 2E 7D 01 00 00 C0 17 3B 2E 7D 01 00 00
{91} normal block at 0x0000017D2E3B14C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x0000017D2E3AE0F0, 16 bytes long.
Data: <ðî9.} > F0 EE 39 2E 7D 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000017D2E39EEF0, 40 bytes long.
Data: <ðà:.} À ;.} > F0 E0 3A 2E 7D 01 00 00 C0 14 3B 2E 7D 01 00 00
{68} normal block at 0x0000017D2E3AD330, 16 bytes long.
Data: < êËK÷ > 80 EA CB 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000017D2E3AD420, 16 bytes long.
Data: <@éËK÷ > 40 E9 CB 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000017D2E3ADBF0, 16 bytes long.
Data: <øWÈK÷ > F8 57 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000017D2E3ADCE0, 16 bytes long.
Data: <ØWÈK÷ > D8 57 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000017D2E3ADF60, 16 bytes long.
Data: <P ÈK÷ > 50 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000017D2E3ADBA0, 16 bytes long.
Data: <0 ÈK÷ > 30 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000017D2E3AD2E0, 16 bytes long.
Data: <à ÈK÷ > E0 02 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000017D2E3AE050, 16 bytes long.
Data: < ÈK÷ > 10 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000017D2E3AD1F0, 16 bytes long.
Data: <p ÈK÷ > 70 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000017D2E3ADB50, 16 bytes long.
Data: < ÀÆK÷ > 18 C0 C6 4B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra