Task 38596303
| Name | TYK2_A11_A08_r0_3-QUICO_ATM_GAFF2_NAGL_TYK2-0-5-RND3412_0 |
| Workunit | 31552288 |
| Created | 7 Apr 2026, 12:34:47 UTC |
| Sent | 7 Apr 2026, 12:34:52 UTC |
| Report deadline | 12 Apr 2026, 12:34:52 UTC |
| Received | 7 Apr 2026, 22:13:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 640833 |
| Run time | 9 hours 35 min 45 sec |
| CPU time | 9 hours 35 min 45 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,507.34 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 681.83 MB |
| Peak swap size | 11.20 GB |
| Peak disk usage | 3.00 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:37:52 (33188): wrapper (7.9.26016): starting
14:37:52 (33188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A08_0.pdb
QB_A11_A08_0.xml
QB_A11_A08.inpcrd
QB_A11_A08_input.yaml
QB_A11_A08.pdb
QB_A11_A08.prmtop
QB_A11_A08_sys.xml
run.bat
run.sh
14:37:53 (33188): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:37:53 (33188): 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\29\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\29\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\29\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\29\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\29\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\29\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\29\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\29\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\29\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\29\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\29\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
00:11:41 (33188): C:/Windows/system32/cmd.exe exited; CPU time 34545.562500
00:11:41 (33188): app exit status: 0x16
00:11:41 (33188): 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: 571862815 bytes.
Dumping objects ->
{3835195} normal block at 0x0000018F994C36A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835184} normal block at 0x0000018F994C3470, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835173} normal block at 0x0000018F994C3080, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835162} normal block at 0x0000018F977689B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835151} normal block at 0x0000018F97768630, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835120} normal block at 0x0000018F9950EBD0, 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) : {3835107} normal block at 0x0000018F9775E330, 8 bytes long.
Data: < o— > 00 00 6F 97 8F 01 00 00
{3833957} normal block at 0x0000018F9775E7E0, 8 bytes long.
Data: <Гv— > D0 93 76 97 8F 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000018F97755CF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000018F97755050, 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 0x0000018F9776BB30, 16 bytes long.
Data: <¸¿v— > B8 BF 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000018F9776B540, 16 bytes long.
Data: < ¿v— > 90 BF 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018F97764B80, 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 0x0000018F9776B130, 16 bytes long.
Data: <h¿v— > 68 BF 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018F9776B400, 16 bytes long.
Data: <@¿v— > 40 BF 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018F9776B0E0, 16 bytes long.
Data: < ¿v— > 18 BF 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000018F9776B090, 16 bytes long.
Data: <ð¾v— > F0 BE 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018F977686A0, 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 0x0000018F9776BAE0, 16 bytes long.
Data: <X/u— > 58 2F 75 97 8F 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000018F977653C0, 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 0x0000018F9776B040, 16 bytes long.
Data: <0/u— > 30 2F 75 97 8F 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018F9776B770, 16 bytes long.
Data: < /u— > 08 2F 75 97 8F 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018F9776B720, 16 bytes long.
Data: <à.u— > E0 2E 75 97 8F 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018F9776BA90, 16 bytes long.
Data: <¸.u— > B8 2E 75 97 8F 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018F9776AD70, 16 bytes long.
Data: < .u— > 90 2E 75 97 8F 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018F9776ACD0, 16 bytes long.
Data: <h.u— > 68 2E 75 97 8F 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018F97764D00, 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 0x0000018F9776B1D0, 16 bytes long.
Data: <@.u— > 40 2E 75 97 8F 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018F97752E40, 320 bytes long.
Data: <бv— Mv— > D0 B1 76 97 8F 01 00 00 00 4D 76 97 8F 01 00 00
{274} normal block at 0x0000018F9776B6D0, 16 bytes long.
Data: <оv— > D0 BE 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018F9776B4F0, 16 bytes long.
Data: <¨¾v— > A8 BE 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018F97764F40, 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 0x0000018F9776B680, 16 bytes long.
Data: < ¾v— > 80 BE 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000018F97764C40, 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 0x0000018F9776B9A0, 16 bytes long.
Data: <Ƚv— > C8 BD 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000018F9776AFF0, 16 bytes long.
Data: < ½v— > A0 BD 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018F9776AF50, 16 bytes long.
Data: <x½v— > 78 BD 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018F9776B4A0, 16 bytes long.
Data: <P½v— > 50 BD 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000018F9776B630, 16 bytes long.
Data: <(½v— > 28 BD 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018F9776BA40, 16 bytes long.
Data: < ½v— > 00 BD 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000018F9776AFA0, 16 bytes long.
Data: <ð‡v— > F0 87 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018F977687F0, 40 bytes long.
Data: < ¯v— ÐëP > A0 AF 76 97 8F 01 00 00 D0 EB 50 99 8F 01 00 00
{260} normal block at 0x0000018F9776AEB0, 16 bytes long.
Data: <à¼v— > E0 BC 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000018F9776ADC0, 16 bytes long.
Data: <¸¼v— > B8 BC 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000018F97764520, 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 0x0000018F9776B810, 16 bytes long.
Data: < ¼v— > 90 BC 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000018F9776BC90, 992 bytes long.
Data: < ¸v— Ev— > 10 B8 76 97 8F 01 00 00 20 45 76 97 8F 01 00 00
{92} normal block at 0x0000018F97764E20, 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 0x0000018F9775E1F0, 16 bytes long.
Data: <À…v— > C0 85 76 97 8F 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000018F977685C0, 40 bytes long.
Data: <ðáu— Nv— > F0 E1 75 97 8F 01 00 00 20 4E 76 97 8F 01 00 00
{69} normal block at 0x0000018F9775E380, 16 bytes long.
Data: < ê æö > 80 EA 9D E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000018F9775E6F0, 16 bytes long.
Data: <@é æö > 40 E9 9D E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018F9775E880, 16 bytes long.
Data: <øWšæö > F8 57 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018F9775E830, 16 bytes long.
Data: <ØWšæö > D8 57 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018F9775E470, 16 bytes long.
Data: <P šæö > 50 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000018F9775DD40, 16 bytes long.
Data: <0 šæö > 30 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000018F9775E1A0, 16 bytes long.
Data: <à šæö > E0 02 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000018F9775E970, 16 bytes long.
Data: < šæö > 10 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000018F9775E600, 16 bytes long.
Data: <p šæö > 70 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000018F9775E150, 16 bytes long.
Data: < À æö > 18 C0 98 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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