Task 38644899
| Name | shp2_A24_A06_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0678_8 |
| Workunit | 31589750 |
| Created | 10 May 2026, 10:33:10 UTC |
| Sent | 10 May 2026, 10:33:13 UTC |
| Report deadline | 15 May 2026, 10:33:13 UTC |
| Received | 10 May 2026, 10:38:19 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 163955 |
| Run time | 1 min 53 sec |
| CPU time | 1 min 3 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 | 756.55 MB |
| Peak swap size | 8.59 GB |
| Peak disk usage | 1.44 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>
12:35:50 (58676): wrapper (7.9.26016): starting
12:35:50 (58676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
12:35:51 (58676): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:35:51 (58676): 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
12:37:09 (58676): C:/Windows/system32/cmd.exe exited; CPU time 63.828125
12:37:09 (58676): app exit status: 0x16
12:37:09 (58676): 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: 1520481 bytes.
Dumping objects ->
{3835280} normal block at 0x000002043F86C340, 48 bytes long.
Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835269} normal block at 0x000002043F86C960, 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 0x000002043DBA4FA0, 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 0x000002043DBA4EC0, 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 0x000002043DBA4C90, 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 0x000002043F8B78F0, 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 0x000002043F8CE470, 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 0x000002043DB9D630, 8 bytes long.
Data: < ²= > 00 00 B2 3D 04 02 00 00
{3834568} normal block at 0x000002043F8CE100, 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 0x000002043DB9CDC0, 8 bytes long.
Data: <°¢Œ? > B0 A2 8C 3F 04 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002043DB91DC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002043DB8CBB0, 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 0x000002043DBA59D0, 16 bytes long.
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{296} normal block at 0x000002043DBA6010, 16 bytes long.
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{295} normal block at 0x000002043DBA0A50, 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 0x000002043DBA5F70, 16 bytes long.
Data: <¸gº= > B8 67 BA 3D 04 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002043DBA5F20, 16 bytes long.
Data: < gº= > 90 67 BA 3D 04 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002043DBA6470, 16 bytes long.
Data: <hgº= > 68 67 BA 3D 04 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002043DBA5D40, 16 bytes long.
Data: <@gº= > 40 67 BA 3D 04 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002043DBA49F0, 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 0x000002043DBA5CF0, 16 bytes long.
Data: <Ø%¹= > D8 25 B9 3D 04 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002043DBA0B70, 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 0x000002043DBA5ED0, 16 bytes long.
Data: <°%¹= > B0 25 B9 3D 04 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002043DBA62E0, 16 bytes long.
Data: < %¹= > 88 25 B9 3D 04 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002043DBA6290, 16 bytes long.
Data: <`%¹= > 60 25 B9 3D 04 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002043DBA5840, 16 bytes long.
Data: <8%¹= > 38 25 B9 3D 04 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002043DBA5C50, 16 bytes long.
Data: < %¹= > 10 25 B9 3D 04 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002043DBA6240, 16 bytes long.
Data: <è$¹= > E8 24 B9 3D 04 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002043DBA1350, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002043DBA5E30, 16 bytes long.
Data: <À$¹= > C0 24 B9 3D 04 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002043DB924C0, 320 bytes long.
Data: <0^º= P º= > 30 5E BA 3D 04 02 00 00 50 13 BA 3D 04 02 00 00
{277} normal block at 0x000002043DBA5980, 16 bytes long.
Data: < gº= > 20 67 BA 3D 04 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002043DBA61F0, 16 bytes long.
Data: <øfº= > F8 66 BA 3D 04 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002043DBA1950, 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 0x000002043DBA61A0, 16 bytes long.
Data: <Ðfº= > D0 66 BA 3D 04 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002043DBA1830, 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 0x000002043DBA5750, 16 bytes long.
Data: < fº= > 18 66 BA 3D 04 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002043DBA5B10, 16 bytes long.
Data: <ðeº= > F0 65 BA 3D 04 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002043DBA5DE0, 16 bytes long.
Data: <Èeº= > C8 65 BA 3D 04 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002043DBA6150, 16 bytes long.
Data: < eº= > A0 65 BA 3D 04 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002043DBA5FC0, 16 bytes long.
Data: <xeº= > 78 65 BA 3D 04 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002043DBA5930, 16 bytes long.
Data: <Peº= > 50 65 BA 3D 04 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002043DBA6100, 16 bytes long.
Data: < Mº= > 00 4D BA 3D 04 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002043DBA4D00, 40 bytes long.
Data: < aº= ðx‹? > 00 61 BA 3D 04 02 00 00 F0 78 8B 3F 04 02 00 00
{263} normal block at 0x000002043DBA58E0, 16 bytes long.
Data: <0eº= > 30 65 BA 3D 04 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002043DBA5AC0, 16 bytes long.
Data: < eº= > 08 65 BA 3D 04 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002043DBA0C90, 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 0x000002043DBA6330, 16 bytes long.
Data: <àdº= > E0 64 BA 3D 04 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002043DBA64E0, 992 bytes long.
Data: <0cº= º= > 30 63 BA 3D 04 02 00 00 90 0C BA 3D 04 02 00 00
{95} normal block at 0x000002043DBA10B0, 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 0x000002043DB9D360, 16 bytes long.
Data: <`ä¸= > 60 E4 B8 3D 04 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002043DB8E460, 40 bytes long.
Data: <`Ó¹= ° º= > 60 D3 B9 3D 04 02 00 00 B0 10 BA 3D 04 02 00 00
{72} normal block at 0x000002043DB9D5E0, 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 0x000002043DB9DB30, 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 0x000002043DB9CFF0, 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 0x000002043DB9D7C0, 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 0x000002043DB9D810, 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 0x000002043DB9D0E0, 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 0x000002043DB9DA40, 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 0x000002043DB9D090, 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 0x000002043DB9D040, 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 0x000002043DB9CF00, 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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