Task 38640117
| Name | tnks2_A26_A08_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND5771_6 |
| Workunit | 31585341 |
| Created | 1 May 2026, 7:58:07 UTC |
| Sent | 1 May 2026, 7:58:22 UTC |
| Report deadline | 6 May 2026, 7:58:22 UTC |
| Received | 1 May 2026, 13:42:25 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 163955 |
| Run time | 52 sec |
| CPU time | 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,720.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 501.27 MB |
| Peak swap size | 8.12 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:40:27 (30032): wrapper (7.9.26016): starting
15:40:27 (30032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
15:40:28 (30032): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:40:28 (30032): 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 'G:\PROGRAM1\BOINC\DATA\slots\0\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 'G:\PROGRAM1\BOINC\DATA\slots\0\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 "G:\PROGRAM1\BOINC\DATA\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\PROGRAM1\BOINC\DATA\slots\0\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
15:40:49 (30032): C:/Windows/system32/cmd.exe exited; CPU time 5.890625
15:40:49 (30032): app exit status: 0x16
15:40:49 (30032): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 475661 bytes.
Dumping objects ->
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Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835269} normal block at 0x000002C7FA66CAC0, 48 bytes long.
Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835258} normal block at 0x000002C7F8894CF0, 48 bytes long.
Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C
{3835247} normal block at 0x000002C7F88952A0, 48 bytes long.
Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835236} normal block at 0x000002C7F88951C0, 48 bytes long.
Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41
{3835205} normal block at 0x000002C7FA6B7020, 64 bytes long.
Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835194} normal block at 0x000002C7FA6CF2C0, 102 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) : {3835191} normal block at 0x000002C7F888D3D0, 8 bytes long.
Data: < ÙøÇ > 00 00 D9 F8 C7 02 00 00
{3834568} normal block at 0x000002C7FA6CEF50, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000002C7F888D100, 8 bytes long.
Data: <Ð3qúÇ > D0 33 71 FA C7 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002C7F88824D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002C7F887EF00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002C7F8896150, 16 bytes long.
Data: <xk‰øÇ > 78 6B 89 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002C7F8896100, 16 bytes long.
Data: <Pk‰øÇ > 50 6B 89 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002C7F8891040, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002C7F8896060, 16 bytes long.
Data: <(k‰øÇ > 28 6B 89 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002C7F8896010, 16 bytes long.
Data: < k‰øÇ > 00 6B 89 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002C7F8895CF0, 16 bytes long.
Data: <Øj‰øÇ > D8 6A 89 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002C7F8896790, 16 bytes long.
Data: <°j‰øÇ > B0 6A 89 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002C7F8894EB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002C7F8895FC0, 16 bytes long.
Data: <() øÇ > 28 29 88 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002C7F8891700, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002C7F8895A70, 16 bytes long.
Data: < ) øÇ > 00 29 88 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002C7F8896470, 16 bytes long.
Data: <Ø( øÇ > D8 28 88 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002C7F88961F0, 16 bytes long.
Data: <°( øÇ > B0 28 88 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002C7F8895D90, 16 bytes long.
Data: < ( øÇ > 88 28 88 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002C7F8895BB0, 16 bytes long.
Data: <`( øÇ > 60 28 88 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002C7F88964C0, 16 bytes long.
Data: <8( øÇ > 38 28 88 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002C7F88915E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002C7F8895F70, 16 bytes long.
Data: < ( øÇ > 10 28 88 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002C7F8882810, 320 bytes long.
Data: <p_‰øÇ à ‰øÇ > 70 5F 89 F8 C7 02 00 00 E0 15 89 F8 C7 02 00 00
{277} normal block at 0x000002C7F88965B0, 16 bytes long.
Data: < j‰øÇ > 90 6A 89 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002C7F8895890, 16 bytes long.
Data: <hj‰øÇ > 68 6A 89 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002C7F8891A60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002C7F8895A20, 16 bytes long.
Data: <@j‰øÇ > 40 6A 89 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002C7F8891580, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002C7F8895F20, 16 bytes long.
Data: < i‰øÇ > 88 69 89 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002C7F88961A0, 16 bytes long.
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{270} normal block at 0x000002C7F8895E80, 16 bytes long.
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{269} normal block at 0x000002C7F8895B10, 16 bytes long.
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{268} normal block at 0x000002C7F88966A0, 16 bytes long.
Data: <èh‰øÇ > E8 68 89 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002C7F8895E30, 16 bytes long.
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{265} normal block at 0x000002C7F8895B60, 16 bytes long.
Data: <ÐM‰øÇ > D0 4D 89 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002C7F8894DD0, 40 bytes long.
Data: <`[‰øÇ pkúÇ > 60 5B 89 F8 C7 02 00 00 20 70 6B FA C7 02 00 00
{263} normal block at 0x000002C7F8896560, 16 bytes long.
Data: < h‰øÇ > A0 68 89 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002C7F8896420, 16 bytes long.
Data: <xh‰øÇ > 78 68 89 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002C7F8891C40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002C7F8895ED0, 16 bytes long.
Data: <Ph‰øÇ > 50 68 89 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002C7F8896850, 992 bytes long.
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{95} normal block at 0x000002C7F8891B20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002C7F888D8D0, 16 bytes long.
Data: < Õ‡øÇ > 00 D5 87 F8 C7 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002C7F887D500, 40 bytes long.
Data: <ÐØ øÇ ‰øÇ > D0 D8 88 F8 C7 02 00 00 20 1B 89 F8 C7 02 00 00
{72} normal block at 0x000002C7F888D5B0, 16 bytes long.
Data: < êÀµö > 80 EA C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002C7F888D830, 16 bytes long.
Data: <@éÀµö > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002C7F888D510, 16 bytes long.
Data: <øW½µö > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002C7F888DFB0, 16 bytes long.
Data: <ØW½µö > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002C7F888D650, 16 bytes long.
Data: <P ½µö > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002C7F888D7E0, 16 bytes long.
Data: <0 ½µö > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002C7F888D880, 16 bytes long.
Data: <à ½µö > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002C7F888D290, 16 bytes long.
Data: < ½µö > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002C7F888D970, 16 bytes long.
Data: <p ½µö > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002C7F888DC40, 16 bytes long.
Data: < À»µö > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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