Task 38596112
| Name | TYK2_A12_A05_r0_5-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND3636_0 |
| Workunit | 31552200 |
| Created | 24 Mar 2026, 11:03:58 UTC |
| Sent | 24 Mar 2026, 11:04:02 UTC |
| Report deadline | 29 Mar 2026, 11:04:02 UTC |
| Received | 24 Mar 2026, 11:07:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 644191 |
| Run time | 1 min 37 sec |
| CPU time | 23 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,721.79 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 532.61 MB |
| Peak swap size | 3.42 GB |
| Peak disk usage | 1.44 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:05:09 (22816): wrapper (7.9.26016): starting
12:05:09 (22816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A05_0.pdb
QB_A12_A05_0.xml
QB_A12_A05.inpcrd
QB_A12_A05_input.yaml
QB_A12_A05.pdb
QB_A12_A05.prmtop
QB_A12_A05_sys.xml
run.bat
run.sh
12:05:10 (22816): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:05:10 (22816): 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\7\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\7\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\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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
12:05:45 (22816): C:/Windows/system32/cmd.exe exited; CPU time 23.343750
12:05:45 (22816): app exit status: 0x16
12:05:45 (22816): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 551257 bytes.
Dumping objects ->
{3835297} normal block at 0x000001BBDEC35230, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835286} normal block at 0x000001BBDEC35770, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835275} normal block at 0x000001BBDEC358C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835264} normal block at 0x000001BBDEC35700, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835253} normal block at 0x000001BBDEC35850, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835222} normal block at 0x000001BBE08768B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x000001BBE0869B90, 235 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) : {3835208} normal block at 0x000001BBDEC2DDB0, 8 bytes long.
Data: < ÀÞ» > 00 00 C0 DE BB 01 00 00
{3834587} normal block at 0x000001BBE088E880, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001BBDEC2D810, 8 bytes long.
Data: < ÛÁÞ» > 20 DB C1 DE BB 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001BBDEC21420, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001BBDEC21E60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001BBDEC365C0, 16 bytes long.
Data: <(qÃÞ» > 28 71 C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001BBDEC360C0, 16 bytes long.
Data: < qÃÞ» > 00 71 C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BBDEC2FE20, 32 bytes long.
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{292} normal block at 0x000001BBDEC36570, 16 bytes long.
Data: <ØpÃÞ» > D8 70 C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BBDEC36B10, 16 bytes long.
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{290} normal block at 0x000001BBDEC36840, 16 bytes long.
Data: < pÃÞ» > 88 70 C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BBDEC36750, 16 bytes long.
Data: <`pÃÞ» > 60 70 C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BBDEC353F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001BBDEC36700, 16 bytes long.
Data: < -ÂÞ» > 88 2D C2 DE BB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BBDEC2FFA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001BBDEC35E40, 16 bytes long.
Data: <`-ÂÞ» > 60 2D C2 DE BB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BBDEC367A0, 16 bytes long.
Data: <8-ÂÞ» > 38 2D C2 DE BB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BBDEC36020, 16 bytes long.
Data: < -ÂÞ» > 10 2D C2 DE BB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BBDEC35F30, 16 bytes long.
Data: <è,ÂÞ» > E8 2C C2 DE BB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BBDEC36160, 16 bytes long.
Data: <À,ÂÞ» > C0 2C C2 DE BB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001BBDEC36CF0, 16 bytes long.
Data: < ,ÂÞ» > 98 2C C2 DE BB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BBDEC2FEE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001BBDEC35FD0, 16 bytes long.
Data: <p,ÂÞ» > 70 2C C2 DE BB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BBDEC22C70, 320 bytes long.
Data: <Ð_ÃÞ» àþÂÞ» > D0 5F C3 DE BB 01 00 00 E0 FE C2 DE BB 01 00 00
{275} normal block at 0x000001BBDEC36B60, 16 bytes long.
Data: <@pÃÞ» > 40 70 C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BBDEC36C50, 16 bytes long.
Data: < pÃÞ» > 18 70 C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BBDEC301E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001BBDEC35F80, 16 bytes long.
Data: <ðoÃÞ» > F0 6F C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BBDEC2F880, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001BBDEC366B0, 16 bytes long.
Data: <8oÃÞ» > 38 6F C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BBDEC36520, 16 bytes long.
Data: < oÃÞ» > 10 6F C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BBDEC36A70, 16 bytes long.
Data: <ènÃÞ» > E8 6E C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BBDEC362A0, 16 bytes long.
Data: <ÀnÃÞ» > C0 6E C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BBDEC36660, 16 bytes long.
Data: < nÃÞ» > 98 6E C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BBDEC367F0, 16 bytes long.
Data: <pnÃÞ» > 70 6E C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BBDEC35EE0, 16 bytes long.
Data: <°UÃÞ» > B0 55 C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BBDEC355B0, 40 bytes long.
Data: <à^ÃÞ» °h‡à» > E0 5E C3 DE BB 01 00 00 B0 68 87 E0 BB 01 00 00
{261} normal block at 0x000001BBDEC36D90, 16 bytes long.
Data: <PnÃÞ» > 50 6E C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001BBDEC36A20, 16 bytes long.
Data: <(nÃÞ» > 28 6E C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BBDEC2FA60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001BBDEC35E90, 16 bytes long.
Data: < nÃÞ» > 00 6E C3 DE BB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001BBDEC36E00, 992 bytes long.
Data: < ^ÃÞ» `úÂÞ» > 90 5E C3 DE BB 01 00 00 60 FA C2 DE BB 01 00 00
{93} normal block at 0x000001BBDEC305A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001BBDEC2DC70, 16 bytes long.
Data: <@çÁÞ» > 40 E7 C1 DE BB 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001BBDEC1E740, 40 bytes long.
Data: <pÜÂÞ»   ÃÞ» > 70 DC C2 DE BB 01 00 00 A0 05 C3 DE BB 01 00 00
{70} normal block at 0x000001BBDEC2D5E0, 16 bytes long.
Data: < êæ£ö > 80 EA E6 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BBDEC2E350, 16 bytes long.
Data: <@éæ£ö > 40 E9 E6 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BBDEC2D590, 16 bytes long.
Data: <øWã£ö > F8 57 E3 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BBDEC2E2B0, 16 bytes long.
Data: <ØWã£ö > D8 57 E3 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BBDEC2E080, 16 bytes long.
Data: <P ã£ö > 50 04 E3 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BBDEC2E490, 16 bytes long.
Data: <0 ã£ö > 30 04 E3 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BBDEC2D680, 16 bytes long.
Data: <à ã£ö > E0 02 E3 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BBDEC2E260, 16 bytes long.
Data: < ã£ö > 10 04 E3 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BBDEC2E210, 16 bytes long.
Data: <p ã£ö > 70 04 E3 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BBDEC2D630, 16 bytes long.
Data: < Àá£ö > 18 C0 E1 A3 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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