Task 38642971
| Name | shp2_A01_A05_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3583_0 |
| Workunit | 31589592 |
| Created | 7 May 2026, 10:32:36 UTC |
| Sent | 7 May 2026, 10:32:42 UTC |
| Report deadline | 12 May 2026, 10:32:42 UTC |
| Received | 7 May 2026, 13:30:06 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 604231 |
| Run time | 4 min 7 sec |
| CPU time | 3 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 82,585.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 779.21 MB |
| Peak swap size | 13.32 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:26:23 (3080): wrapper (7.9.26016): starting
08:26:23 (3080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
08:26:24 (3080): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:26:24 (3080): 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 'M:\BOINC\slots\3\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 'M:\BOINC\slots\3\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 "M:\BOINC\slots\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "M:\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "M:\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "M:\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "M:\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\3\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
08:29:43 (3080): C:/Windows/system32/cmd.exe exited; CPU time 185.062500
08:29:43 (3080): app exit status: 0x16
08:29:43 (3080): 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: 3809933 bytes.
Dumping objects ->
{3835618} normal block at 0x000001A6DFE250B0, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835607} normal block at 0x000001A6E1B40F50, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835596} normal block at 0x000001A6E1B41970, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835585} normal block at 0x000001A6E1B423F0, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835574} normal block at 0x000001A6E1B41DF0, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{3835543} normal block at 0x000001A6DFE25200, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835532} normal block at 0x000001A6DFE8A190, 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) : {3835529} normal block at 0x000001A6DFE1E150, 8 bytes long.
Data: < ßߦ > 00 00 DF DF A6 01 00 00
{3834729} normal block at 0x000001A6DFE8A670, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x000001A6DFE1D980, 8 bytes long.
Data: <ðØàߦ > F0 D8 E0 DF A6 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001A6DFE10BC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001A6DFE11F10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001A6DFE26210, 16 bytes long.
Data: <Hkâߦ > 48 6B E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A6DFE25F90, 16 bytes long.
Data: < kâߦ > 20 6B E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A6DFE1F710, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001A6DFE25F40, 16 bytes long.
Data: <øjâߦ > F8 6A E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A6DFE26170, 16 bytes long.
Data: <Ðjâߦ > D0 6A E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A6DFE25EF0, 16 bytes long.
Data: <¨jâߦ > A8 6A E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A6DFE264E0, 16 bytes long.
Data: < jâߦ > 80 6A E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A6DFE24CC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001A6DFE263A0, 16 bytes long.
Data: <hôàߦ > 68 F4 E0 DF A6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A6DFE1FD10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001A6DFE25EA0, 16 bytes long.
Data: <@ôàߦ > 40 F4 E0 DF A6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A6DFE25CC0, 16 bytes long.
Data: < ôàߦ > 18 F4 E0 DF A6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A6DFE26490, 16 bytes long.
Data: <ðóàߦ > F0 F3 E0 DF A6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A6DFE26710, 16 bytes long.
Data: <Èóàߦ > C8 F3 E0 DF A6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A6DFE25E00, 16 bytes long.
Data: < óàߦ > A0 F3 E0 DF A6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A6DFE26350, 16 bytes long.
Data: <xóàߦ > 78 F3 E0 DF A6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A6DFE201F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001A6DFE26440, 16 bytes long.
Data: <Póàߦ > 50 F3 E0 DF A6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A6DFE0F350, 320 bytes long.
Data: <@dâߦ ð âߦ > 40 64 E2 DF A6 01 00 00 F0 01 E2 DF A6 01 00 00
{278} normal block at 0x000001A6DFE25860, 16 bytes long.
Data: <`jâߦ > 60 6A E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A6DFE26080, 16 bytes long.
Data: <8jâߦ > 38 6A E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A6DFE1F830, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001A6DFE26030, 16 bytes long.
Data: < jâߦ > 10 6A E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A6DFE1FA10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001A6DFE25FE0, 16 bytes long.
Data: <Xiâߦ > 58 69 E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A6DFE26260, 16 bytes long.
Data: <0iâߦ > 30 69 E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A6DFE25AE0, 16 bytes long.
Data: < iâߦ > 08 69 E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A6DFE25DB0, 16 bytes long.
Data: <àhâߦ > E0 68 E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A6DFE25A90, 16 bytes long.
Data: <¸hâߦ > B8 68 E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A6DFE26300, 16 bytes long.
Data: < hâߦ > 90 68 E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A6DFE25BD0, 16 bytes long.
Data: <àRâߦ > E0 52 E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A6DFE252E0, 40 bytes long.
Data: <Ð[âߦ Râߦ > D0 5B E2 DF A6 01 00 00 00 52 E2 DF A6 01 00 00
{264} normal block at 0x000001A6DFE262B0, 16 bytes long.
Data: <phâߦ > 70 68 E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A6DFE25950, 16 bytes long.
Data: <Hhâߦ > 48 68 E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A6DFE1F950, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001A6DFE258B0, 16 bytes long.
Data: < hâߦ > 20 68 E2 DF A6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A6DFE26820, 992 bytes long.
Data: <°Xâߦ Pùáߦ > B0 58 E2 DF A6 01 00 00 50 F9 E1 DF A6 01 00 00
{96} normal block at 0x000001A6DFE1FBF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001A6DFE1D840, 16 bytes long.
Data: < åàߦ > 20 E5 E0 DF A6 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001A6DFE0E520, 40 bytes long.
Data: <@Øáߦ ðûáߦ > 40 D8 E1 DF A6 01 00 00 F0 FB E1 DF A6 01 00 00
{73} normal block at 0x000001A6DFE1D610, 16 bytes long.
Data: < ê2`ö > 80 EA 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A6DFE1D2F0, 16 bytes long.
Data: <@é2`ö > 40 E9 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A6DFE1DCF0, 16 bytes long.
Data: <øW/`ö > F8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A6DFE1DBB0, 16 bytes long.
Data: <ØW/`ö > D8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A6DFE1DCA0, 16 bytes long.
Data: <P /`ö > 50 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A6DFE1D570, 16 bytes long.
Data: <0 /`ö > 30 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A6DFE1DA70, 16 bytes long.
Data: <à /`ö > E0 02 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A6DFE1D7F0, 16 bytes long.
Data: < /`ö > 10 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A6DFE1D480, 16 bytes long.
Data: <p /`ö > 70 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A6DFE1D930, 16 bytes long.
Data: < À-`ö > 18 C0 2D 60 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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