Task 38627232
| Name | cdk8_A07_A15_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND5901_0 |
| Workunit | 31577237 |
| Created | 24 Apr 2026, 11:36:37 UTC |
| Sent | 24 Apr 2026, 11:36:52 UTC |
| Report deadline | 29 Apr 2026, 11:36:52 UTC |
| Received | 24 Apr 2026, 12:37:15 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 568641 |
| Run time | 5 min 27 sec |
| CPU time | 4 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,188.40 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 860.91 MB |
| Peak swap size | 9.91 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:31:41 (25736): wrapper (7.9.26016): starting
14:31:41 (25736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
14:31:43 (25736): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:31:43 (25736): 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 'D:\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 'D:\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 "D:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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 "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
14:35:59 (25736): C:/Windows/system32/cmd.exe exited; CPU time 246.718750
14:35:59 (25736): app exit status: 0x16
14:35:59 (25736): 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: 4731261 bytes.
Dumping objects ->
{3835252} normal block at 0x000001F84B02BAC0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835241} normal block at 0x000001F84B02C380, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835230} normal block at 0x000001F84B02BEB0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835219} normal block at 0x000001F84B02BE40, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835208} normal block at 0x000001F84B02C1C0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835177} normal block at 0x000001F84CE399E0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835164} normal block at 0x000001F84AFFDED0, 8 bytes long.
Data: < üJø > 00 00 FC 4A F8 01 00 00
{3833969} normal block at 0x000001F84AFFE2E0, 8 bytes long.
Data: <ÀâþJø > C0 E2 FE 4A F8 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001F84AFF11F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001F84AFF2960, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001F84B0089E0, 16 bytes long.
Data: <è• Kø > E8 95 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001F84B008940, 16 bytes long.
Data: <À• Kø > C0 95 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F84B000F50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001F84B0088A0, 16 bytes long.
Data: < • Kø > 98 95 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F84B008A80, 16 bytes long.
Data: <p• Kø > 70 95 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F84B009250, 16 bytes long.
Data: <H• Kø > 48 95 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F84B008CB0, 16 bytes long.
Data: < • Kø > 20 95 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F84B0028C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001F84B008990, 16 bytes long.
Data: <8 ÿJø > 38 05 FF 4A F8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F84B0005F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001F84B008C60, 16 bytes long.
Data: < ÿJø > 10 05 FF 4A F8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F84B008850, 16 bytes long.
Data: <è ÿJø > E8 04 FF 4A F8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F84B008350, 16 bytes long.
Data: <À ÿJø > C0 04 FF 4A F8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F84B008800, 16 bytes long.
Data: < ÿJø > 98 04 FF 4A F8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F84B008C10, 16 bytes long.
Data: <p ÿJø > 70 04 FF 4A F8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F84B008760, 16 bytes long.
Data: <H ÿJø > 48 04 FF 4A F8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F84B000B90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001F84B008B20, 16 bytes long.
Data: < ÿJø > 20 04 FF 4A F8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F84AFF0420, 320 bytes long.
Data: < ‹ Kø Kø > 20 8B 00 4B F8 01 00 00 90 0B 00 4B F8 01 00 00
{280} normal block at 0x000001F84B008710, 16 bytes long.
Data: < • Kø > 00 95 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F84B008670, 16 bytes long.
Data: <Ø” Kø > D8 94 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F84B000770, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001F84B008620, 16 bytes long.
Data: <°” Kø > B0 94 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F84B000710, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001F84B0085D0, 16 bytes long.
Data: <ø“ Kø > F8 93 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F84B009070, 16 bytes long.
Data: <Г Kø > D0 93 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F84B008580, 16 bytes long.
Data: <¨“ Kø > A8 93 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F84B008530, 16 bytes long.
Data: < “ Kø > 80 93 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F84B008DA0, 16 bytes long.
Data: <X“ Kø > 58 93 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F84B008E90, 16 bytes long.
Data: <0“ Kø > 30 93 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F84B008E40, 16 bytes long.
Data: <°, Kø > B0 2C 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F84B002CB0, 40 bytes long.
Data: <@Ž Kø à ãLø > 40 8E 00 4B F8 01 00 00 E0 99 E3 4C F8 01 00 00
{266} normal block at 0x000001F84B0084E0, 16 bytes long.
Data: < “ Kø > 10 93 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F84B008490, 16 bytes long.
Data: <è’ Kø > E8 92 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F84B001010, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001F84B0087B0, 16 bytes long.
Data: <À’ Kø > C0 92 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F84B0092C0, 992 bytes long.
Data: <°‡ Kø Kø > B0 87 00 4B F8 01 00 00 10 10 00 4B F8 01 00 00
{98} normal block at 0x000001F84B000E90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001F84AFFE330, 16 bytes long.
Data: < * Kø > 10 2A 00 4B F8 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001F84B002A10, 40 bytes long.
Data: <0ãÿJø Kø > 30 E3 FF 4A F8 01 00 00 90 0E 00 4B F8 01 00 00
{75} normal block at 0x000001F84AFFE0B0, 16 bytes long.
Data: < êøä÷ > 80 EA F8 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001F84AFFDFC0, 16 bytes long.
Data: <@éøä÷ > 40 E9 F8 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001F84AFFE8D0, 16 bytes long.
Data: <øWõä÷ > F8 57 F5 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F84AFFE010, 16 bytes long.
Data: <ØWõä÷ > D8 57 F5 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F84AFFE600, 16 bytes long.
Data: <P õä÷ > 50 04 F5 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F84AFFE240, 16 bytes long.
Data: <0 õä÷ > 30 04 F5 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F84AFFE650, 16 bytes long.
Data: <à õä÷ > E0 02 F5 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F84AFFE880, 16 bytes long.
Data: < õä÷ > 10 04 F5 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F84AFFE1F0, 16 bytes long.
Data: <p õä÷ > 70 04 F5 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F84AFFDF70, 16 bytes long.
Data: < Àóä÷ > 18 C0 F3 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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