Task 38643003
| Name | shp2_A08_A02_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5754_0 |
| Workunit | 31589624 |
| Created | 7 May 2026, 10:35:54 UTC |
| Sent | 7 May 2026, 10:35:57 UTC |
| Report deadline | 12 May 2026, 10:35:57 UTC |
| Received | 7 May 2026, 19:44:07 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 580989 |
| Run time | 21 min 4 sec |
| CPU time | 19 min 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,243.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 795.67 MB |
| Peak swap size | 13.12 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
El sistema operativo no puede ejecutar (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:22:23 (33932): wrapper (7.9.26016): starting
21:22:23 (33932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
21:22:25 (33932): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:22:25 (33932): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
21:42:35 (33932): C:/Windows/system32/cmd.exe exited; CPU time 1164.062500
21:42:35 (33932): app exit status: 0x16
21:42:35 (33932): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 17611025 bytes.
Dumping objects ->
{3835250} normal block at 0x000001EC284A1330, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835239} normal block at 0x000001EC284A0A70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835228} normal block at 0x000001EC284A0A00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835217} normal block at 0x000001EC284A0DF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835206} normal block at 0x000001EC284A08B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835175} normal block at 0x000001EC285925D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835162} normal block at 0x000001EC26987BD0, 8 bytes long.
Data: < ’&ì > 00 00 92 26 EC 01 00 00
{3833957} normal block at 0x000001EC26987950, 8 bytes long.
Data: <À¨›&ì > C0 A8 9B 26 EC 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EC26992240, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001EC2697E3D0, 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 0x000001EC26993A50, 16 bytes long.
Data: <hE &ì > 68 45 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EC269939B0, 16 bytes long.
Data: <@E &ì > 40 45 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EC2698E5C0, 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 0x000001EC269938C0, 16 bytes long.
Data: < E &ì > 18 45 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EC26993870, 16 bytes long.
Data: <ðD &ì > F0 44 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EC26993820, 16 bytes long.
Data: <ÈD &ì > C8 44 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EC26993D70, 16 bytes long.
Data: < D &ì > A0 44 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EC2698C4B0, 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 0x000001EC26993910, 16 bytes long.
Data: < 1 &ì > 18 31 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EC2698DDE0, 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 0x000001EC26993AF0, 16 bytes long.
Data: <ð0 &ì > F0 30 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EC26993730, 16 bytes long.
Data: <È0 &ì > C8 30 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EC26993D20, 16 bytes long.
Data: < 0 &ì > A0 30 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EC269940E0, 16 bytes long.
Data: <x0 &ì > 78 30 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EC269936E0, 16 bytes long.
Data: <P0 &ì > 50 30 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EC26993640, 16 bytes long.
Data: <(0 &ì > 28 30 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EC2698E500, 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 0x000001EC26993550, 16 bytes long.
Data: < 0 &ì > 00 30 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EC26993000, 320 bytes long.
Data: <P5 &ì å &ì > 50 35 99 26 EC 01 00 00 00 E5 98 26 EC 01 00 00
{274} normal block at 0x000001EC26993FA0, 16 bytes long.
Data: < D &ì > 80 44 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EC269937D0, 16 bytes long.
Data: <XD &ì > 58 44 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EC2698E2C0, 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 0x000001EC26993A00, 16 bytes long.
Data: <0D &ì > 30 44 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EC2698E4A0, 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 0x000001EC26993F50, 16 bytes long.
Data: <xC &ì > 78 43 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EC26993E60, 16 bytes long.
Data: <PC &ì > 50 43 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EC26993460, 16 bytes long.
Data: <(C &ì > 28 43 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EC26993410, 16 bytes long.
Data: < C &ì > 00 43 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EC26994130, 16 bytes long.
Data: <ØB &ì > D8 42 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EC26993690, 16 bytes long.
Data: <°B &ì > B0 42 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EC26993370, 16 bytes long.
Data: < Å &ì > 20 C5 98 26 EC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EC2698C520, 40 bytes long.
Data: <p3 &ì Ð%Y(ì > 70 33 99 26 EC 01 00 00 D0 25 59 28 EC 01 00 00
{260} normal block at 0x000001EC269933C0, 16 bytes long.
Data: < B &ì > 90 42 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EC26993CD0, 16 bytes long.
Data: <hB &ì > 68 42 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001EC2698E0E0, 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 0x000001EC26994090, 16 bytes long.
Data: <@B &ì > 40 42 99 26 EC 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001EC26994240, 992 bytes long.
Data: < @ &ì àà &ì > 90 40 99 26 EC 01 00 00 E0 E0 98 26 EC 01 00 00
{92} normal block at 0x000001EC2698E680, 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 0x000001EC26987900, 16 bytes long.
Data: <pÆ &ì > 70 C6 98 26 EC 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001EC2698C670, 40 bytes long.
Data: < y &ì æ &ì > 00 79 98 26 EC 01 00 00 80 E6 98 26 EC 01 00 00
{69} normal block at 0x000001EC26987B80, 16 bytes long.
Data: < ê »ö > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EC26987770, 16 bytes long.
Data: <@é »ö > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EC26987720, 16 bytes long.
Data: <øW »ö > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EC269879F0, 16 bytes long.
Data: <ØW »ö > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EC26987680, 16 bytes long.
Data: <P »ö > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EC269875E0, 16 bytes long.
Data: <0 »ö > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EC26987590, 16 bytes long.
Data: <à »ö > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EC26987F40, 16 bytes long.
Data: < »ö > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EC26987AE0, 16 bytes long.
Data: <p »ö > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001EC26987CC0, 16 bytes long.
Data: < À »ö > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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