Task 38644144
| Name | shp2_A01_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5516_2 |
| Workunit | 31589596 |
| Created | 8 May 2026, 5:50:25 UTC |
| Sent | 8 May 2026, 5:50:32 UTC |
| Report deadline | 13 May 2026, 5:50:32 UTC |
| Received | 8 May 2026, 10:35:58 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 580989 |
| Run time | 13 min 32 sec |
| CPU time | 12 min 16 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 | 835.98 MB |
| Peak swap size | 13.11 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>
12:22:58 (41012): wrapper (7.9.26016): starting
12:22:58 (41012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
12:23:00 (41012): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:23:00 (41012): 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
12:35:41 (41012): C:/Windows/system32/cmd.exe exited; CPU time 736.062500
12:35:41 (41012): app exit status: 0x16
12:35:41 (41012): 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: 10121965 bytes.
Dumping objects ->
{3835250} normal block at 0x0000029D88970A70, 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 0x0000029D88970B50, 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 0x0000029D88971170, 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 0x0000029D88970C30, 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 0x0000029D88971330, 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 0x0000029D88A1B920, 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 0x0000029D86D36800, 8 bytes long.
Data: < ʆ > 00 00 CA 86 9D 02 00 00
{3833957} normal block at 0x0000029D86D37610, 8 bytes long.
Data: < Öᆠ> A0 D6 E1 86 9D 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000029D86D414A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000029D86D423E0, 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 0x0000029D86D432F0, 16 bytes long.
Data: <È;Ô† > C8 3B D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000029D86D42670, 16 bytes long.
Data: < ;Ô† > A0 3B D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000029D86D3BCD0, 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 0x0000029D86D432A0, 16 bytes long.
Data: <x;Ô† > 78 3B D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000029D86D42E40, 16 bytes long.
Data: <P;Ô† > 50 3B D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000029D86D42DF0, 16 bytes long.
Data: <(;Ô† > 28 3B D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029D86D43250, 16 bytes long.
Data: < ;Ô† > 00 3B D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000029D86D3D5E0, 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 0x0000029D86D42940, 16 bytes long.
Data: <x#Ô† > 78 23 D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029D86D3BF70, 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 0x0000029D86D42D00, 16 bytes long.
Data: <P#Ô† > 50 23 D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000029D86D42C60, 16 bytes long.
Data: <(#Ô† > 28 23 D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029D86D428F0, 16 bytes long.
Data: < #Ô† > 00 23 D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029D86D42710, 16 bytes long.
Data: <Ø"Ô† > D8 22 D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000029D86D426C0, 16 bytes long.
Data: <°"Ô† > B0 22 D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029D86D42580, 16 bytes long.
Data: < "Ô† > 88 22 D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000029D86D3BF10, 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 0x0000029D86D431B0, 16 bytes long.
Data: <`"Ô† > 60 22 D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000029D86D42260, 320 bytes long.
Data: <°1Ô† ¿Ó† > B0 31 D4 86 9D 02 00 00 10 BF D3 86 9D 02 00 00
{274} normal block at 0x0000029D86D43160, 16 bytes long.
Data: <à:Ô† > E0 3A D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029D86D42DA0, 16 bytes long.
Data: <¸:Ô† > B8 3A D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000029D86D3BEB0, 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 0x0000029D86D42B70, 16 bytes long.
Data: < :Ô† > 90 3A D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029D86D3BE50, 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 0x0000029D86D42CB0, 16 bytes long.
Data: <Ø9Ô† > D8 39 D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029D86D43200, 16 bytes long.
Data: <°9Ô† > B0 39 D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029D86D42C10, 16 bytes long.
Data: < 9Ô† > 88 39 D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000029D86D42620, 16 bytes long.
Data: <`9Ô† > 60 39 D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029D86D42990, 16 bytes long.
Data: <89Ô† > 38 39 D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000029D86D428A0, 16 bytes long.
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{262} normal block at 0x0000029D86D42BC0, 16 bytes long.
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{261} normal block at 0x0000029D86D3D260, 40 bytes long.
Data: <À+Ô† ¹¡ > C0 2B D4 86 9D 02 00 00 20 B9 A1 88 9D 02 00 00
{260} normal block at 0x0000029D86D42B20, 16 bytes long.
Data: <ð8Ô† > F0 38 D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000029D86D425D0, 16 bytes long.
Data: <È8Ô† > C8 38 D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000029D86D3C1B0, 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 0x0000029D86D42530, 16 bytes long.
Data: < 8Ô† > A0 38 D4 86 9D 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000029D86D438A0, 992 bytes long.
Data: <0%Ô† °ÁÓ† > 30 25 D4 86 9D 02 00 00 B0 C1 D3 86 9D 02 00 00
{92} normal block at 0x0000029D86D3BAF0, 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 0x0000029D86D368A0, 16 bytes long.
Data: < ÑÓ† > 10 D1 D3 86 9D 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000029D86D3D110, 40 bytes long.
Data: < hÓ† ðºÓ† > A0 68 D3 86 9D 02 00 00 F0 BA D3 86 9D 02 00 00
{69} normal block at 0x0000029D86D37480, 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 0x0000029D86D36990, 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 0x0000029D86D375C0, 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 0x0000029D86D36A80, 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 0x0000029D86D36A30, 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 0x0000029D86D37520, 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 0x0000029D86D36B70, 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 0x0000029D86D37430, 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 0x0000029D86D36760, 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 0x0000029D86D36B20, 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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