Task 38645013
| Name | shp2_A26_A19_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8717_7 |
| Workunit | 31589767 |
| Created | 11 May 2026, 15:55:49 UTC |
| Sent | 11 May 2026, 15:55:52 UTC |
| Report deadline | 16 May 2026, 15:55:52 UTC |
| Received | 11 May 2026, 16:40:22 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 632144 |
| Run time | 26 min 36 sec |
| CPU time | 25 min 48 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,155.59 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 742.12 MB |
| Peak swap size | 7.04 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:12:43 (14216): wrapper (7.9.26016): starting
09:12:43 (14216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
09:12:44 (14216): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:12:44 (14216): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 409, in _worker_getenergy
(u1, u0, alchemicalEBias) = self.ommsystem.atmforce.getPerturbationEnergy(self.simulation.context)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 3920, in getPerturbationEnergy
val = _openmm.ATMForce_getPerturbationEnergy(self, context)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
09:38:40 (14216): C:/Windows/system32/cmd.exe exited; CPU time 1548.171875
09:38:40 (14216): app exit status: 0x16
09:38:40 (14216): 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: 41024993 bytes.
Dumping objects ->
{3835628} normal block at 0x000001A2C37C66E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835617} normal block at 0x000001A2C1A36E00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835606} normal block at 0x000001A2C1A36D20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835595} normal block at 0x000001A2C1A36C40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835584} normal block at 0x000001A2C1A36A10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835553} normal block at 0x000001A2C373DD90, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835542} normal block at 0x000001A2C3751E30, 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) : {3835539} normal block at 0x000001A2C1A2D080, 8 bytes long.
Data: < ¢ > 00 00 08 C2 A2 01 00 00
{3834718} normal block at 0x000001A2C3751960, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000001A2C1A2DD50, 8 bytes long.
Data: <`Ø°Á¢ > 60 D8 B0 C1 A2 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001A2C1A242A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A2C1A1D350, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001A2C1A38250, 16 bytes long.
Data: <¨•£Á¢ > A8 95 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A2C1A381B0, 16 bytes long.
Data: < •£Á¢ > 80 95 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A2C1A32720, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001A2C1A39010, 16 bytes long.
Data: <X•£Á¢ > 58 95 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A2C1A385C0, 16 bytes long.
Data: <0•£Á¢ > 30 95 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A2C1A38A20, 16 bytes long.
Data: < •£Á¢ > 08 95 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A2C1A38570, 16 bytes long.
Data: <à”£Á¢ > E0 94 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A2C1A368C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001A2C1A38160, 16 bytes long.
Data: < »¡Á¢ > 98 BB A1 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A2C1A32D80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001A2C1A38FC0, 16 bytes long.
Data: <p»¡Á¢ > 70 BB A1 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A2C1A38F70, 16 bytes long.
Data: <H»¡Á¢ > 48 BB A1 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A2C1A38930, 16 bytes long.
Data: < »¡Á¢ > 20 BB A1 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A2C1A38F20, 16 bytes long.
Data: <øº¡Á¢ > F8 BA A1 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A2C1A387F0, 16 bytes long.
Data: <к¡Á¢ > D0 BA A1 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A2C1A388E0, 16 bytes long.
Data: <¨º¡Á¢ > A8 BA A1 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A2C1A32780, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001A2C1A39060, 16 bytes long.
Data: < º¡Á¢ > 80 BA A1 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A2C1A1BA80, 320 bytes long.
Data: <` £Á¢ '£Á¢ > 60 90 A3 C1 A2 01 00 00 80 27 A3 C1 A2 01 00 00
{271} normal block at 0x000001A2C1A38ED0, 16 bytes long.
Data: <À”£Á¢ > C0 94 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A2C1A38E80, 16 bytes long.
Data: < ”£Á¢ > 98 94 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A2C1A32A80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001A2C1A383E0, 16 bytes long.
Data: <p”£Á¢ > 70 94 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A2C1A32F60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001A2C1A38C50, 16 bytes long.
Data: <¸“£Á¢ > B8 93 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A2C1A38E30, 16 bytes long.
Data: < “£Á¢ > 90 93 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A2C1A38DE0, 16 bytes long.
Data: <h“£Á¢ > 68 93 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A2C1A38200, 16 bytes long.
Data: <@“£Á¢ > 40 93 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A2C1A389D0, 16 bytes long.
Data: < “£Á¢ > 18 93 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A2C1A38110, 16 bytes long.
Data: <ð’£Á¢ > F0 92 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A2C1A38C00, 16 bytes long.
Data: <0i£Á¢ > 30 69 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A2C1A36930, 40 bytes long.
Data: < Œ£Á¢ Ýsâ > 00 8C A3 C1 A2 01 00 00 90 DD 73 C3 A2 01 00 00
{257} normal block at 0x000001A2C1A38390, 16 bytes long.
Data: <Ð’£Á¢ > D0 92 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001A2C1A38CA0, 16 bytes long.
Data: <¨’£Á¢ > A8 92 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001A2C1A330E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001A2C1A38D90, 16 bytes long.
Data: < ’£Á¢ > 80 92 A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001A2C1A39280, 992 bytes long.
Data: < £Á¢ à0£Á¢ > 90 8D A3 C1 A2 01 00 00 E0 30 A3 C1 A2 01 00 00
{89} normal block at 0x000001A2C1A32480, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001A2C1A2D1C0, 16 bytes long.
Data: <pn£Á¢ > 70 6E A3 C1 A2 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001A2C1A36E70, 40 bytes long.
Data: <ÀÑ¢Á¢ $£Á¢ > C0 D1 A2 C1 A2 01 00 00 80 24 A3 C1 A2 01 00 00
{66} normal block at 0x000001A2C1A2DD00, 16 bytes long.
Data: < ê ±ö > 80 EA 11 B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A2C1A2D9E0, 16 bytes long.
Data: <@é ±ö > 40 E9 11 B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A2C1A2D940, 16 bytes long.
Data: <øW ±ö > F8 57 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A2C1A2D030, 16 bytes long.
Data: <ØW ±ö > D8 57 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A2C1A2CFE0, 16 bytes long.
Data: <P ±ö > 50 04 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A2C1A2D170, 16 bytes long.
Data: <0 ±ö > 30 04 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A2C1A2D670, 16 bytes long.
Data: <à ±ö > E0 02 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001A2C1A2D300, 16 bytes long.
Data: < ±ö > 10 04 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001A2C1A2D8A0, 16 bytes long.
Data: <p ±ö > 70 04 0E B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001A2C1A2DB70, 16 bytes long.
Data: < À ±ö > 18 C0 0C B1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra