Task 38644160
| Name | shp2_A08_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4538_6 |
| Workunit | 31589629 |
| Created | 8 May 2026, 6:23:06 UTC |
| Sent | 8 May 2026, 6:23:10 UTC |
| Report deadline | 13 May 2026, 6:23:10 UTC |
| Received | 8 May 2026, 6:40:16 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 630161 |
| Run time | 15 min 13 sec |
| CPU time | 14 min 11 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 44,755.99 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 752.14 MB |
| Peak swap size | 10.11 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
02:24:26 (18016): wrapper (7.9.26016): starting
02:24:26 (18016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
02:24:28 (18016): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:24:28 (18016): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\5\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
02:38:43 (18016): C:/Windows/system32/cmd.exe exited; CPU time 851.140625
02:38:43 (18016): app exit status: 0x16
02:38:43 (18016): called boinc_finish(195)
0 bytes in 0 Free Blocks.
346 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: 11694240 bytes.
Dumping objects ->
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Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835192} normal block at 0x0000015A6AA46760, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835181} normal block at 0x0000015A6AA46DC0, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835170} normal block at 0x0000015A6AA45F20, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835159} normal block at 0x0000015A6AA46640, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835128} normal block at 0x0000015A67E876F0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835117} normal block at 0x0000015A6AA0D4D0, 85 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) : {3835114} normal block at 0x0000015A67E650F0, 8 bytes long.
Data: < +hZ > 00 00 2B 68 5A 01 00 00
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{3833947} normal block at 0x0000015A67E64F10, 8 bytes long.
Data: <`ãógZ > 60 E3 F3 67 5A 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000015A67E62E30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000015A67E4A160, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{287} normal block at 0x0000015A67E5F5F0, 32 bytes long.
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{285} normal block at 0x0000015A67E64BA0, 16 bytes long.
Data: < AægZ > 20 41 E6 67 5A 01 00 00 00 00 00 00 00 00 00 00
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{282} normal block at 0x0000015A67E5DD00, 48 bytes long.
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{281} normal block at 0x0000015A67E59430, 16 bytes long.
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{280} normal block at 0x0000015A67E5F830, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x0000015A67E593E0, 16 bytes long.
Data: <РägZ > D0 A0 E4 67 5A 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000015A67E59250, 16 bytes long.
Data: <¨ ägZ > A8 A0 E4 67 5A 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000015A67E59700, 16 bytes long.
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{275} normal block at 0x0000015A67E62800, 16 bytes long.
Data: <X ägZ > 58 A0 E4 67 5A 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000015A67E62710, 16 bytes long.
Data: <0 ägZ > 30 A0 E4 67 5A 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000015A67E62CB0, 16 bytes long.
Data: <  ägZ > 08 A0 E4 67 5A 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000015A67E5F050, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x0000015A67E62C60, 16 bytes long.
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{270} normal block at 0x0000015A67E49FE0, 320 bytes long.
Data: <`,ægZ PðågZ > 60 2C E6 67 5A 01 00 00 50 F0 E5 67 5A 01 00 00
{269} normal block at 0x0000015A67E62AD0, 16 bytes long.
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{268} normal block at 0x0000015A67E62D50, 16 bytes long.
Data: < @ægZ > 88 40 E6 67 5A 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000015A67E5F110, 32 bytes long.
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{266} normal block at 0x0000015A67E626C0, 16 bytes long.
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{265} normal block at 0x0000015A67E5F1D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x0000015A67E62C10, 16 bytes long.
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{263} normal block at 0x0000015A67E629E0, 16 bytes long.
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{260} normal block at 0x0000015A67E591B0, 16 bytes long.
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{259} normal block at 0x0000015A67E58DA0, 16 bytes long.
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{257} normal block at 0x0000015A67E58D50, 16 bytes long.
Data: < ãågZ > 20 E3 E5 67 5A 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000015A67E5E320, 40 bytes long.
Data: <P ågZ ðvègZ > 50 8D E5 67 5A 01 00 00 F0 76 E8 67 5A 01 00 00
{255} normal block at 0x0000015A67E597F0, 16 bytes long.
Data: <À>ægZ > C0 3E E6 67 5A 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000015A67E58B20, 16 bytes long.
Data: < >ægZ > 98 3E E6 67 5A 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000015A67E5FAD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x0000015A67E59660, 16 bytes long.
Data: <p>ægZ > 70 3E E6 67 5A 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000015A67E63E70, 992 bytes long.
Data: <`–ågZ ÐúågZ > 60 96 E5 67 5A 01 00 00 D0 FA E5 67 5A 01 00 00
{87} normal block at 0x0000015A67E5EFF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x0000015A67E592F0, 16 bytes long.
Data: <@âågZ > 40 E2 E5 67 5A 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000015A67E5E240, 40 bytes long.
Data: <ð’ågZ ðïågZ > F0 92 E5 67 5A 01 00 00 F0 EF E5 67 5A 01 00 00
{64} normal block at 0x0000015A67E59160, 16 bytes long.
Data: < êñWö > 80 EA F1 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000015A67E590C0, 16 bytes long.
Data: <@éñWö > 40 E9 F1 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000015A67E59340, 16 bytes long.
Data: <øWîWö > F8 57 EE 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000015A67E59110, 16 bytes long.
Data: <ØWîWö > D8 57 EE 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000015A67E59890, 16 bytes long.
Data: <P îWö > 50 04 EE 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000015A67E59020, 16 bytes long.
Data: <0 îWö > 30 04 EE 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000015A67E58C10, 16 bytes long.
Data: <à îWö > E0 02 EE 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000015A67E59070, 16 bytes long.
Data: < îWö > 10 04 EE 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000015A67E58AD0, 16 bytes long.
Data: <p îWö > 70 04 EE 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000015A67E59570, 16 bytes long.
Data: < ÀìWö > 18 C0 EC 57 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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