Task 38611169
| Name | tnks2_A16_A11_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND0539_1 |
| Workunit | 31563894 |
| Created | 15 Apr 2026, 16:48:07 UTC |
| Sent | 15 Apr 2026, 16:48:23 UTC |
| Report deadline | 20 Apr 2026, 16:48:23 UTC |
| Received | 15 Apr 2026, 20:42:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 163955 |
| Run time | 2 hours 14 min 39 sec |
| CPU time | 2 hours 3 min 44 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 | 546.11 MB |
| Peak swap size | 8.17 GB |
| Peak disk usage | 2.95 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>
20:27:23 (18768): wrapper (7.9.26016): starting
20:27:23 (18768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A11_0.pdb
QB_A16_A11_0.xml
QB_A16_A11.inpcrd
QB_A16_A11_input.yaml
QB_A16_A11.pdb
QB_A16_A11.prmtop
QB_A16_A11_sys.xml
run.bat
run.sh
20:27:25 (18768): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:27:25 (18768): 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\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 'G:\PROGRAM1\BOINC\DATA\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 "G:\PROGRAM1\BOINC\DATA\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "G:\PROGRAM1\BOINC\DATA\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "G:\PROGRAM1\BOINC\DATA\slots\1\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\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "G:\PROGRAM1\BOINC\DATA\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\PROGRAM1\BOINC\DATA\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\PROGRAM1\BOINC\DATA\slots\1\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\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
22:41:32 (18768): C:/Windows/system32/cmd.exe exited; CPU time 7424.671875
22:41:32 (18768): app exit status: 0x16
22:41:32 (18768): 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: 131460615 bytes.
Dumping objects ->
{3835280} normal block at 0x000002640896D7A0, 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 0x000002640896D500, 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 0x0000026406BA4F50, 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 0x0000026406BA5030, 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 0x0000026406BA55E0, 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 0x00000264089B5220, 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 0x00000264089CED30, 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 0x0000026406B9E0C0, 8 bytes long.
Data: < d > 00 00 0C 07 64 02 00 00
{3834568} normal block at 0x00000264089CF2B0, 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 0x0000026406B9D710, 8 bytes long.
Data: <ðU¡ d > F0 55 A1 08 64 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000026406B91870, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000026406B92570, 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 0x0000026406BA6470, 16 bytes long.
Data: <Hnº d > 48 6E BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000026406BA63D0, 16 bytes long.
Data: < nº d > 20 6E BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026406BA0150, 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 0x0000026406BA5E80, 16 bytes long.
Data: <ømº d > F8 6D BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026406BA5C50, 16 bytes long.
Data: <Ðmº d > D0 6D BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026406BA5C00, 16 bytes long.
Data: <¨mº d > A8 6D BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026406BA5DE0, 16 bytes long.
Data: < mº d > 80 6D BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026406BA52D0, 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 0x0000026406BA5B60, 16 bytes long.
Data: < +¹ d > 98 2B B9 06 64 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026406B9F8B0, 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 0x0000026406BA6920, 16 bytes long.
Data: <p+¹ d > 70 2B B9 06 64 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026406BA6100, 16 bytes long.
Data: <H+¹ d > 48 2B B9 06 64 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026406BA6330, 16 bytes long.
Data: < +¹ d > 20 2B B9 06 64 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026406BA6740, 16 bytes long.
Data: <ø*¹ d > F8 2A B9 06 64 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026406BA5F20, 16 bytes long.
Data: <Ð*¹ d > D0 2A B9 06 64 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026406BA68D0, 16 bytes long.
Data: <¨*¹ d > A8 2A B9 06 64 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026406B9FE50, 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 0x0000026406BA6A10, 16 bytes long.
Data: < *¹ d > 80 2A B9 06 64 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026406B92A80, 320 bytes long.
Data: < jº d Pþ¹ d > 10 6A BA 06 64 02 00 00 50 FE B9 06 64 02 00 00
{277} normal block at 0x0000026406BA67E0, 16 bytes long.
Data: <`mº d > 60 6D BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026406BA6AB0, 16 bytes long.
Data: <8mº d > 38 6D BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026406B9FDF0, 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 0x0000026406BA69C0, 16 bytes long.
Data: < mº d > 10 6D BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026406BA0090, 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 0x0000026406BA62E0, 16 bytes long.
Data: <Xlº d > 58 6C BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026406BA6A60, 16 bytes long.
Data: <0lº d > 30 6C BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026406BA5D90, 16 bytes long.
Data: < lº d > 08 6C BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026406BA6830, 16 bytes long.
Data: <àkº d > E0 6B BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026406BA60B0, 16 bytes long.
Data: <¸kº d > B8 6B BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026406BA6290, 16 bytes long.
Data: < kº d > 90 6B BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026406BA5CF0, 16 bytes long.
Data: <PVº d > 50 56 BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026406BA5650, 40 bytes long.
Data: <ð\º d R› d > F0 5C BA 06 64 02 00 00 20 52 9B 08 64 02 00 00
{263} normal block at 0x0000026406BA5BB0, 16 bytes long.
Data: <pkº d > 70 6B BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026406BA66F0, 16 bytes long.
Data: <Hkº d > 48 6B BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026406B9FCD0, 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 0x0000026406BA5ED0, 16 bytes long.
Data: < kº d > 20 6B BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000026406BA6B20, 992 bytes long.
Data: <Ð^º d Ðü¹ d > D0 5E BA 06 64 02 00 00 D0 FC B9 06 64 02 00 00
{95} normal block at 0x0000026406B9F850, 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 0x0000026406B9E070, 16 bytes long.
Data: <ð º d > F0 0F BA 06 64 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000026406BA0FF0, 40 bytes long.
Data: <p๠d Pø¹ d > 70 E0 B9 06 64 02 00 00 50 F8 B9 06 64 02 00 00
{72} normal block at 0x0000026406B9DB20, 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 0x0000026406B9D8F0, 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 0x0000026406B9D530, 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 0x0000026406B9DD00, 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 0x0000026406B9DDF0, 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 0x0000026406B9E020, 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 0x0000026406B9D9E0, 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 0x0000026406B9DF80, 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 0x0000026406B9DA80, 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 0x0000026406B9DA30, 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>
]]>
©2026 Universitat Pompeu Fabra