Task 38642993
| Name | shp2_A07_A06_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8588_0 |
| Workunit | 31589614 |
| Created | 7 May 2026, 10:34:53 UTC |
| Sent | 7 May 2026, 10:34:58 UTC |
| Report deadline | 12 May 2026, 10:34:58 UTC |
| Received | 7 May 2026, 10:47:44 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651032 |
| Run time | 10 min 25 sec |
| CPU time | 5 min 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,506.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 904.88 MB |
| Peak swap size | 6.92 GB |
| Peak disk usage | 4.01 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
El sistema operativo no puede ejecutar (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:39:06 (16464): wrapper (7.9.26016): starting
12:39:06 (16464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A06_0.pdb
QB_A07_A06_0.xml
QB_A07_A06.inpcrd
QB_A07_A06_input.yaml
QB_A07_A06.pdb
QB_A07_A06.prmtop
QB_A07_A06_sys.xml
run.bat
run.sh
12:39:17 (16464): Library/usr/bin/tar.exe exited; CPU time 0.890625
12:39:17 (16464): 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:\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:\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:\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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:\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
12:45:46 (16464): C:/Windows/system32/cmd.exe exited; CPU time 335.062500
12:45:46 (16464): app exit status: 0x16
12:45:46 (16464): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 8991721 bytes.
Dumping objects ->
{3835540} normal block at 0x000001A5E1DD7B70, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835529} normal block at 0x000001A5E3B73060, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835518} normal block at 0x000001A5E3B73C00, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835507} normal block at 0x000001A5E3B73300, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835496} normal block at 0x000001A5E3B72760, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835465} normal block at 0x000001A5E1DD7B00, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835454} normal block at 0x000001A5E1E3BE20, 140 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) : {3835451} normal block at 0x000001A5E1DCB930, 8 bytes long.
Data: < ;⥠> 00 00 3B E2 A5 01 00 00
{3834708} normal block at 0x000001A5E1E3B870, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833973} normal block at 0x000001A5E1DCB4D0, 8 bytes long.
Data: < àÛᥠ> A0 E0 DB E1 A5 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001A5E1DD2780, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001A5E1DC7370, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000001A5E1DD63D0, 16 bytes long.
Data: <xtÝᥠ> 78 74 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001A5E1DD6BF0, 16 bytes long.
Data: <PtÝᥠ> 50 74 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001A5E1DCF840, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000001A5E1DD6650, 16 bytes long.
Data: <(tÝᥠ> 28 74 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001A5E1DD6380, 16 bytes long.
Data: < tÝᥠ> 00 74 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A5E1DD61F0, 16 bytes long.
Data: <ØsÝᥠ> D8 73 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A5E1DD6600, 16 bytes long.
Data: <°sÝᥠ> B0 73 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A5E1DD75C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000001A5E1DD6B50, 16 bytes long.
Data: <¸ Üᥠ> B8 07 DC E1 A5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A5E1DCF420, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000001A5E1DD5ED0, 16 bytes long.
Data: < Üᥠ> 90 07 DC E1 A5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A5E1DD6830, 16 bytes long.
Data: <h Üᥠ> 68 07 DC E1 A5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A5E1DD6970, 16 bytes long.
Data: <@ Üᥠ> 40 07 DC E1 A5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A5E1DD5E30, 16 bytes long.
Data: < Üᥠ> 18 07 DC E1 A5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A5E1DD66A0, 16 bytes long.
Data: <ð Üᥠ> F0 06 DC E1 A5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A5E1DD68D0, 16 bytes long.
Data: <È Üᥠ> C8 06 DC E1 A5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A5E1DCF360, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000001A5E1DD6510, 16 bytes long.
Data: <  Üᥠ> A0 06 DC E1 A5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A5E1DC06A0, 320 bytes long.
Data: < eÝᥠ`óÜᥠ> 10 65 DD E1 A5 01 00 00 60 F3 DC E1 A5 01 00 00
{282} normal block at 0x000001A5E1DD65B0, 16 bytes long.
Data: < sÝᥠ> 90 73 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A5E1DD64C0, 16 bytes long.
Data: <hsÝᥠ> 68 73 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A5E1DCF300, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000001A5E1DD67E0, 16 bytes long.
Data: <@sÝᥠ> 40 73 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A5E1DCF3C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000001A5E1DD61A0, 16 bytes long.
Data: < rÝᥠ> 88 72 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A5E1DD6AB0, 16 bytes long.
Data: <`rÝᥠ> 60 72 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A5E1DD60B0, 16 bytes long.
Data: <8rÝᥠ> 38 72 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A5E1DD6920, 16 bytes long.
Data: < rÝᥠ> 10 72 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A5E1DD6150, 16 bytes long.
Data: <èqÝᥠ> E8 71 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A5E1DD6330, 16 bytes long.
Data: <ÀqÝᥠ> C0 71 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A5E1DD6010, 16 bytes long.
Data: < ÜÛᥠ> 00 DC DB E1 A5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A5E1DBDC00, 40 bytes long.
Data: < `Ýᥠ{Ýᥠ> 10 60 DD E1 A5 01 00 00 00 7B DD E1 A5 01 00 00
{268} normal block at 0x000001A5E1DD5DE0, 16 bytes long.
Data: < qÝᥠ> A0 71 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A5E1DD5E80, 16 bytes long.
Data: <xqÝᥠ> 78 71 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A5E1DCF8A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000001A5E1DD5D90, 16 bytes long.
Data: <PqÝᥠ> 50 71 DD E1 A5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A5E1DD7150, 992 bytes long.
Data: < ]Ýᥠ øÜᥠ> 90 5D DD E1 A5 01 00 00 A0 F8 DC E1 A5 01 00 00
{100} normal block at 0x000001A5E1DCF2A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001A5E1DCB1B0, 16 bytes long.
Data: < ÐÛᥠ> 10 D0 DB E1 A5 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001A5E1DBD010, 40 bytes long.
Data: <°±Üᥠ òÜᥠ> B0 B1 DC E1 A5 01 00 00 A0 F2 DC E1 A5 01 00 00
{77} normal block at 0x000001A5E1DCBE30, 16 bytes long.
Data: < ê$:ö > 80 EA 24 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001A5E1DCBC50, 16 bytes long.
Data: <@é$:ö > 40 E9 24 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001A5E1DCBED0, 16 bytes long.
Data: <øW!:ö > F8 57 21 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001A5E1DCB430, 16 bytes long.
Data: <ØW!:ö > D8 57 21 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001A5E1DCB7F0, 16 bytes long.
Data: <P !:ö > 50 04 21 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A5E1DCB6B0, 16 bytes long.
Data: <0 !:ö > 30 04 21 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A5E1DCB7A0, 16 bytes long.
Data: <à !:ö > E0 02 21 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A5E1DCBF20, 16 bytes long.
Data: < !:ö > 10 04 21 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A5E1DCB160, 16 bytes long.
Data: <p !:ö > 70 04 21 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A5E1DCB390, 16 bytes long.
Data: < À :ö > 18 C0 1F 3A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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