Task 38645124
| Name | shp2_A20_A11_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9224_5 |
| Workunit | 31589701 |
| Created | 13 May 2026, 0:20:41 UTC |
| Sent | 13 May 2026, 0:20:43 UTC |
| Report deadline | 18 May 2026, 0:20:43 UTC |
| Received | 13 May 2026, 1:44:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 156955 |
| Run time | 1 hours 19 min 26 sec |
| CPU time | 1 hours 16 min 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,244.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 852.22 MB |
| Peak swap size | 8.74 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
%1 nelze spustit.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
02:25:39 (24560): wrapper (7.9.26016): starting
02:25:39 (24560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A11_0.pdb
QB_A20_A11_0.xml
QB_A20_A11.inpcrd
QB_A20_A11_input.yaml
QB_A20_A11.pdb
QB_A20_A11.prmtop
QB_A20_A11_sys.xml
run.bat
run.sh
02:25:42 (24560): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:25:42 (24560): 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\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 'D:\Boinc_data\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 "D:\Boinc_data\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\Boinc_data\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\Boinc_data\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\Boinc_data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\Boinc_data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc_data\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc_data\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc_data\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
03:43:25 (24560): C:/Windows/system32/cmd.exe exited; CPU time 4599.046875
03:43:25 (24560): app exit status: 0x16
03:43:25 (24560): called boinc_finish(195)
0 bytes in 0 Free Blocks.
380 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: 94700535 bytes.
Dumping objects ->
{3835307} normal block at 0x000001C1C6BB6F30, 48 bytes long.
Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61
{3835296} normal block at 0x000001C1C88942F0, 32 bytes long.
Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61
{3835285} normal block at 0x000001C1C8893270, 32 bytes long.
Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74
{3835274} normal block at 0x000001C1C8894A10, 32 bytes long.
Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61
{3835263} normal block at 0x000001C1C8893A50, 32 bytes long.
Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F
{3835232} normal block at 0x000001C1C6BB6EC0, 48 bytes long.
Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61
{3835221} normal block at 0x000001C1C885DE30, 102 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) : {3835218} normal block at 0x000001C1C6B87250, 8 bytes long.
Data: < ­ÆÁ > 00 00 AD C6 C1 01 00 00
{3834570} normal block at 0x000001C1C885DD80, 102 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 0x000001C1C6B870C0, 8 bytes long.
Data: <°æuÈÁ > B0 E6 75 C8 C1 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C1C6B91A80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C1C6B76290, 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 0x000001C1C6B92FC0, 16 bytes long.
Data: <(A¹ÆÁ > 28 41 B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C1C6B92DE0, 16 bytes long.
Data: < A¹ÆÁ > 00 41 B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C1C6B8C1E0, 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 0x000001C1C6B93420, 16 bytes long.
Data: <Ø@¹ÆÁ > D8 40 B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C1C6B92E80, 16 bytes long.
Data: <°@¹ÆÁ > B0 40 B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C1C6B93060, 16 bytes long.
Data: < @¹ÆÁ > 88 40 B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C1C6B92D90, 16 bytes long.
Data: <`@¹ÆÁ > 60 40 B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C1C6B8D9A0, 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 0x000001C1C6B92F20, 16 bytes long.
Data: <(b·ÆÁ > 28 62 B7 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C1C6B8BD00, 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 0x000001C1C6B933D0, 16 bytes long.
Data: < b·ÆÁ > 00 62 B7 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C1C6B92D40, 16 bytes long.
Data: <Øa·ÆÁ > D8 61 B7 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C1C6B92E30, 16 bytes long.
Data: <°a·ÆÁ > B0 61 B7 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C1C6B93560, 16 bytes long.
Data: < a·ÆÁ > 88 61 B7 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C1C6B931A0, 16 bytes long.
Data: <`a·ÆÁ > 60 61 B7 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C1C6B92CF0, 16 bytes long.
Data: <8a·ÆÁ > 38 61 B7 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C1C6B8BCA0, 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 0x000001C1C6B92B60, 16 bytes long.
Data: < a·ÆÁ > 10 61 B7 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C1C6B76110, 320 bytes long.
Data: <`+¹ÆÁ  ¼¸ÆÁ > 60 2B B9 C6 C1 01 00 00 A0 BC B8 C6 C1 01 00 00
{274} normal block at 0x000001C1C6B935B0, 16 bytes long.
Data: <@@¹ÆÁ > 40 40 B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C1C6B92AC0, 16 bytes long.
Data: < @¹ÆÁ > 18 40 B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C1C6B8BA60, 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 0x000001C1C6B92CA0, 16 bytes long.
Data: <ð?¹ÆÁ > F0 3F B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C1C6B8BD60, 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 0x000001C1C6B92A70, 16 bytes long.
Data: <8?¹ÆÁ > 38 3F B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C1C6B92A20, 16 bytes long.
Data: < ?¹ÆÁ > 10 3F B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C1C6B92ED0, 16 bytes long.
Data: <è>¹ÆÁ > E8 3E B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C1C6B92980, 16 bytes long.
Data: <À>¹ÆÁ > C0 3E B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C1C6B92C50, 16 bytes long.
Data: < >¹ÆÁ > 98 3E B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C1C6B93510, 16 bytes long.
Data: <p>¹ÆÁ > 70 3E B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C1C6B92C00, 16 bytes long.
Data: < Ú¸ÆÁ > 10 DA B8 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C1C6B8DA10, 40 bytes long.
Data: < ,¹ÆÁ Àn»ÆÁ > 00 2C B9 C6 C1 01 00 00 C0 6E BB C6 C1 01 00 00
{260} normal block at 0x000001C1C6B92930, 16 bytes long.
Data: <P>¹ÆÁ > 50 3E B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C1C6B934C0, 16 bytes long.
Data: <(>¹ÆÁ > 28 3E B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C1C6B8BC40, 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 0x000001C1C6B936F0, 16 bytes long.
Data: < >¹ÆÁ > 00 3E B9 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C1C6B93E00, 992 bytes long.
Data: <ð6¹ÆÁ @¼¸ÆÁ > F0 36 B9 C6 C1 01 00 00 40 BC B8 C6 C1 01 00 00
{92} normal block at 0x000001C1C6B8BEE0, 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 0x000001C1C6B86DF0, 16 bytes long.
Data: <@ܸÆÁ > 40 DC B8 C6 C1 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001C1C6B8DC40, 40 bytes long.
Data: <ðm¸ÆÁ ྸÆÁ > F0 6D B8 C6 C1 01 00 00 E0 BE B8 C6 C1 01 00 00
{69} normal block at 0x000001C1C6B87610, 16 bytes long.
Data: < êåhö > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C1C6B87A70, 16 bytes long.
Data: <@éåhö > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C1C6B879D0, 16 bytes long.
Data: <øWâhö > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C1C6B87520, 16 bytes long.
Data: <ØWâhö > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C1C6B87480, 16 bytes long.
Data: <P âhö > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C1C6B87430, 16 bytes long.
Data: <0 âhö > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C1C6B86F30, 16 bytes long.
Data: <à âhö > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C1C6B86E90, 16 bytes long.
Data: < âhö > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C1C6B86FD0, 16 bytes long.
Data: <p âhö > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C1C6B87A20, 16 bytes long.
Data: < Ààhö > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra