Task 38643065
| Name | shp2_A18_A04_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9035_0 |
| Workunit | 31589683 |
| Created | 7 May 2026, 10:41:34 UTC |
| Sent | 7 May 2026, 10:41:39 UTC |
| Report deadline | 12 May 2026, 10:41:39 UTC |
| Received | 8 May 2026, 14:08:21 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 491403 |
| Run time | 4 hours 16 min 28 sec |
| CPU time | 4 hours 12 min 46 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,335.02 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.03 GB |
| Peak swap size | 13.46 GB |
| Peak disk usage | 3.12 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:50:56 (4408): wrapper (7.9.26016): starting
11:50:56 (4408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
11:50:58 (4408): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:50:58 (4408): 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\27\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\27\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\27\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\27\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\27\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\27\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\27\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\27\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\27\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\27\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\27\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
16:06:30 (4408): C:/Windows/system32/cmd.exe exited; CPU time 15166.125000
16:06:30 (4408): app exit status: 0x16
16:06:30 (4408): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 259721509 bytes.
Dumping objects ->
{3835281} normal block at 0x000001CBECA996C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835270} normal block at 0x000001CBECA99110, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835259} normal block at 0x000001CBECA992D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835248} normal block at 0x000001CBECA990A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835237} normal block at 0x000001CBECA997A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835206} normal block at 0x000001CBEE725090, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835195} normal block at 0x000001CBEE73F0A0, 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) : {3835192} normal block at 0x000001CBECA6E020, 8 bytes long.
Data: < ¡ìË > 00 00 A1 EC CB 01 00 00
{3834568} normal block at 0x000001CBEE73EFF0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001CBECA6D5D0, 8 bytes long.
Data: <ÐåZîË > D0 E5 5A EE CB 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CBECA61670, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001CBECA61CD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001CBECA76300, 16 bytes long.
Data: <8l§ìË > 38 6C A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CBECA76530, 16 bytes long.
Data: < l§ìË > 10 6C A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CBECA70C70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001CBECA76170, 16 bytes long.
Data: <èk§ìË > E8 6B A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CBECA762B0, 16 bytes long.
Data: <Àk§ìË > C0 6B A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CBECA76850, 16 bytes long.
Data: < k§ìË > 98 6B A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CBECA76350, 16 bytes long.
Data: <pk§ìË > 70 6B A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CBECA73D00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001CBECA76800, 16 bytes long.
Data: <Øó¥ìË > D8 F3 A5 EC CB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CBECA715D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001CBECA75CC0, 16 bytes long.
Data: <°ó¥ìË > B0 F3 A5 EC CB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CBECA76490, 16 bytes long.
Data: < ó¥ìË > 88 F3 A5 EC CB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CBECA75D60, 16 bytes long.
Data: <`ó¥ìË > 60 F3 A5 EC CB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CBECA75FE0, 16 bytes long.
Data: <8ó¥ìË > 38 F3 A5 EC CB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CBECA75F90, 16 bytes long.
Data: < ó¥ìË > 10 F3 A5 EC CB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CBECA763F0, 16 bytes long.
Data: <èò¥ìË > E8 F2 A5 EC CB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CBECA71AB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001CBECA764E0, 16 bytes long.
Data: <Àò¥ìË > C0 F2 A5 EC CB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CBECA5F2C0, 320 bytes long.
Data: <àd§ìË ° §ìË > E0 64 A7 EC CB 01 00 00 B0 1A A7 EC CB 01 00 00
{277} normal block at 0x000001CBECA767B0, 16 bytes long.
Data: <Pk§ìË > 50 6B A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CBECA75A90, 16 bytes long.
Data: <(k§ìË > 28 6B A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CBECA70F10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001CBECA76080, 16 bytes long.
Data: < k§ìË > 00 6B A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CBECA71930, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001CBECA763A0, 16 bytes long.
Data: <Hj§ìË > 48 6A A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CBECA75F40, 16 bytes long.
Data: < j§ìË > 20 6A A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CBECA76260, 16 bytes long.
Data: <øi§ìË > F8 69 A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CBECA75950, 16 bytes long.
Data: <Ði§ìË > D0 69 A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CBECA76210, 16 bytes long.
Data: <¨i§ìË > A8 69 A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CBECA76030, 16 bytes long.
Data: < i§ìË > 80 69 A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CBECA75C70, 16 bytes long.
Data: <°B§ìË > B0 42 A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CBECA742B0, 40 bytes long.
Data: <p\§ìË PrîË > 70 5C A7 EC CB 01 00 00 90 50 72 EE CB 01 00 00
{263} normal block at 0x000001CBECA766C0, 16 bytes long.
Data: <`i§ìË > 60 69 A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CBECA75C20, 16 bytes long.
Data: <8i§ìË > 38 69 A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CBECA714B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001CBECA75EF0, 16 bytes long.
Data: < i§ìË > 10 69 A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CBECA76910, 992 bytes long.
Data: <ð^§ìË ° §ìË > F0 5E A7 EC CB 01 00 00 B0 14 A7 EC CB 01 00 00
{95} normal block at 0x000001CBECA70EB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001CBECA6DC10, 16 bytes long.
Data: < @§ìË > 10 40 A7 EC CB 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001CBECA74010, 40 bytes long.
Data: < ܦìË ° §ìË > 10 DC A6 EC CB 01 00 00 B0 0E A7 EC CB 01 00 00
{72} normal block at 0x000001CBECA6D440, 16 bytes long.
Data: < êx ÷ > 80 EA 78 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CBECA6E0C0, 16 bytes long.
Data: <@éx ÷ > 40 E9 78 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CBECA6D850, 16 bytes long.
Data: <øWu ÷ > F8 57 75 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CBECA6D3F0, 16 bytes long.
Data: <ØWu ÷ > D8 57 75 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CBECA6DEE0, 16 bytes long.
Data: <P u ÷ > 50 04 75 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CBECA6DF80, 16 bytes long.
Data: <0 u ÷ > 30 04 75 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CBECA6D8F0, 16 bytes long.
Data: <à u ÷ > E0 02 75 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CBECA6D490, 16 bytes long.
Data: < u ÷ > 10 04 75 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CBECA6D760, 16 bytes long.
Data: <p u ÷ > 70 04 75 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CBECA6D4E0, 16 bytes long.
Data: < Às ÷ > 18 C0 73 03 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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