Task 38643367
| Name | shp2_A17_A19_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6141_1 |
| Workunit | 31589675 |
| Created | 7 May 2026, 12:59:42 UTC |
| Sent | 7 May 2026, 12:59:47 UTC |
| Report deadline | 12 May 2026, 12:59:47 UTC |
| Received | 7 May 2026, 23:52:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 619497 |
| Run time | 3 hours 1 min 32 sec |
| CPU time | 2 hours 54 min 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,905.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 695.57 MB |
| Peak swap size | 2.31 GB |
| Peak disk usage | 4.14 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
The operating system cannot run %1.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:50:42 (18584): wrapper (7.9.26016): starting
16:50:42 (18584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A19_0.pdb
QB_A17_A19_0.xml
QB_A17_A19.inpcrd
QB_A17_A19_input.yaml
QB_A17_A19.pdb
QB_A17_A19.prmtop
QB_A17_A19_sys.xml
run.bat
run.sh
16:50:45 (18584): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:50:45 (18584): 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 'C:\ProgramData\BOINC\slots\7\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 'C:\ProgramData\BOINC\slots\7\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 "C:\ProgramData\BOINC\slots\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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
19:50:43 (18584): C:/Windows/system32/cmd.exe exited; CPU time 10464.250000
19:50:43 (18584): app exit status: 0x16
19:50:43 (18584): 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: 142825167 bytes.
Dumping objects ->
{3835302} normal block at 0x000001F1CE3112D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835291} normal block at 0x000001F1CE310E70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835280} normal block at 0x000001F1CE3110A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835269} normal block at 0x000001F1CE311810, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x000001F1CE3116C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835227} normal block at 0x000001F1CE425A00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835216} normal block at 0x000001F1CE43DB20, 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) : {3835213} normal block at 0x000001F1CC947770, 8 bytes long.
Data: < 2Îñ > 00 00 32 CE F1 01 00 00
{3834564} normal block at 0x000001F1CE43D440, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001F1CC9471D0, 8 bytes long.
Data: <Ðâ:Îñ > D0 E2 3A CE F1 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001F1CC9512B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F1CC9361D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001F1CC952FC0, 16 bytes long.
Data: < 6•Ìñ > 98 36 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F1CC952F20, 16 bytes long.
Data: <p6•Ìñ > 70 36 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F1CC94C150, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001F1CC952E80, 16 bytes long.
Data: <H6•Ìñ > 48 36 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F1CC9528E0, 16 bytes long.
Data: < 6•Ìñ > 20 36 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F1CC952E30, 16 bytes long.
Data: <ø5•Ìñ > F8 35 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F1CC953150, 16 bytes long.
Data: <Ð5•Ìñ > D0 35 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F1CC94DDB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001F1CC952CA0, 16 bytes long.
Data: <ha“Ìñ > 68 61 93 CC F1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F1CC94C330, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001F1CC952C00, 16 bytes long.
Data: <@a“Ìñ > 40 61 93 CC F1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F1CC952A20, 16 bytes long.
Data: < a“Ìñ > 18 61 93 CC F1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F1CC952840, 16 bytes long.
Data: <ð`“Ìñ > F0 60 93 CC F1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F1CC952200, 16 bytes long.
Data: <È`“Ìñ > C8 60 93 CC F1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F1CC953010, 16 bytes long.
Data: < `“Ìñ > A0 60 93 CC F1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F1CC952F70, 16 bytes long.
Data: <x`“Ìñ > 78 60 93 CC F1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F1CC94C570, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001F1CC953100, 16 bytes long.
Data: <P`“Ìñ > 50 60 93 CC F1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F1CC936050, 320 bytes long.
Data: < 1•Ìñ pÅ”Ìñ > 00 31 95 CC F1 01 00 00 70 C5 94 CC F1 01 00 00
{272} normal block at 0x000001F1CC952D90, 16 bytes long.
Data: <°5•Ìñ > B0 35 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F1CC9527F0, 16 bytes long.
Data: < 5•Ìñ > 88 35 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F1CC94C4B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001F1CC952430, 16 bytes long.
Data: <`5•Ìñ > 60 35 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F1CC94C750, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001F1CC9527A0, 16 bytes long.
Data: <¨4•Ìñ > A8 34 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F1CC952DE0, 16 bytes long.
Data: < 4•Ìñ > 80 34 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F1CC9523E0, 16 bytes long.
Data: <X4•Ìñ > 58 34 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F1CC952750, 16 bytes long.
Data: <04•Ìñ > 30 34 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F1CC9529D0, 16 bytes long.
Data: < 4•Ìñ > 08 34 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F1CC9522F0, 16 bytes long.
Data: <à3•Ìñ > E0 33 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F1CC952390, 16 bytes long.
Data: < ß”Ìñ > 00 DF 94 CC F1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F1CC94DF00, 40 bytes long.
Data: < #•Ìñ ZBÎñ > 90 23 95 CC F1 01 00 00 00 5A 42 CE F1 01 00 00
{258} normal block at 0x000001F1CC952980, 16 bytes long.
Data: <À3•Ìñ > C0 33 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F1CC952520, 16 bytes long.
Data: < 3•Ìñ > 98 33 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F1CC94BF70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001F1CC9526B0, 16 bytes long.
Data: <p3•Ìñ > 70 33 95 CC F1 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001F1CC953370, 992 bytes long.
Data: <°&•Ìñ p¿”Ìñ > B0 26 95 CC F1 01 00 00 70 BF 94 CC F1 01 00 00
{90} normal block at 0x000001F1CC94C690, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001F1CC947AE0, 16 bytes long.
Data: < Þ”Ìñ > 20 DE 94 CC F1 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001F1CC94DE20, 40 bytes long.
Data: <àz”Ìñ Æ”Ìñ > E0 7A 94 CC F1 01 00 00 90 C6 94 CC F1 01 00 00
{67} normal block at 0x000001F1CC947FE0, 16 bytes long.
Data: < ê– ÷ > 80 EA 96 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F1CC947A40, 16 bytes long.
Data: <@é– ÷ > 40 E9 96 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F1CC9474A0, 16 bytes long.
Data: <øW“ ÷ > F8 57 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F1CC947EF0, 16 bytes long.
Data: <ØW“ ÷ > D8 57 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F1CC9476D0, 16 bytes long.
Data: <P “ ÷ > 50 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F1CC947720, 16 bytes long.
Data: <0 “ ÷ > 30 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F1CC947BD0, 16 bytes long.
Data: <à “ ÷ > E0 02 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F1CC947860, 16 bytes long.
Data: < “ ÷ > 10 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F1CC947630, 16 bytes long.
Data: <p “ ÷ > 70 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F1CC947EA0, 16 bytes long.
Data: < À‘ ÷ > 18 C0 91 03 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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