Task 38640908

Name shp2_A12_A26_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND3723_0
Workunit 31588191
Created 2 May 2026, 1:24:45 UTC
Sent 2 May 2026, 1:24:50 UTC
Report deadline 7 May 2026, 1:24:50 UTC
Received 2 May 2026, 1:30:06 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 615524
Run time 2 min 39 sec
CPU time 2 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 2,239.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 52.84 MB
Peak swap size 3.17 GB
Peak disk usage 3.92 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
10:27:49 (27708): wrapper (7.9.26016): starting
10:27:49 (27708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A26_0.pdb
QB_A12_A26_0.xml
QB_A12_A26.inpcrd
QB_A12_A26_input.yaml
QB_A12_A26.pdb
QB_A12_A26.prmtop
QB_A12_A26_sys.xml
run.bat
run.sh
10:27:51 (27708): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:27:51 (27708): 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\18\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\18\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\18\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\BOINC\slots\18\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\18\Lib\site-packages\atom_openmm\openmm_async_re.py", line 427, in __init__
    self.service_worker = ommworkercls(self.basename, service_ommsys, self.keywords, compute = False, logger = self.logger)
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\18\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "D:\BOINC\slots\18\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
    self._openmm_worker_body()
  File "D:\BOINC\slots\18\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
    self.ommsystem.create_system()
  File "D:\BOINC\slots\18\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
    self.load_system()
  File "D:\BOINC\slots\18\Lib\site-packages\atom_openmm\ommsystem.py", line 91, in load_system
    self.pdb = PDBFile(self.pdbtopfile)
               ^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\18\Lib\site-packages\openmm\app\pdbfile.py", line 156, in __init__
    atomByNumber[atom.serial_number] = newAtom
    ~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^
MemoryError
10:28:25 (27708): C:/Windows/system32/cmd.exe exited; CPU time 2.140625
10:28:25 (27708): app exit status: 0x16
10:28:25 (27708): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 773823 bytes.
Dumping objects ->
{3835350} normal block at 0x000002183D720AE0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835339} normal block at 0x000002183DBD4B30, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835328} normal block at 0x000002183DBD3B10, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835317} normal block at 0x000002183DBD47D0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835306} normal block at 0x000002183DBD3A50, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835275} normal block at 0x000002183D720840, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835262} normal block at 0x000002183BBC66A0, 8 bytes long.
 Data: <  s=    > 00 00 73 3D 18 02 00 00 
{3834045} normal block at 0x000002183BBC6380, 8 bytes long.
 Data: <@c&#189;=    > 40 63 BD 3D 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002183BBD14E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002183BBB5E30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002183BBD2C50, 16 bytes long.
 Data: <&#216;5&#189;;            > D8 35 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002183BBD27A0, 16 bytes long.
 Data: <&#176;5&#189;;            > B0 35 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002183BBCCBF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002183BBD3240, 16 bytes long.
 Data: < 5&#189;;            > 88 35 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002183BBD2C00, 16 bytes long.
 Data: <`5&#189;;            > 60 35 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002183BBD2750, 16 bytes long.
 Data: <85&#189;;            > 38 35 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002183BBD3100, 16 bytes long.
 Data: < 5&#189;;            > 10 35 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002183BBCAA80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002183BBD27F0, 16 bytes long.
 Data: <&#200;]&#187;;            > C8 5D BB 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002183BBCCE90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002183BBD25C0, 16 bytes long.
 Data: < ]&#187;;            > A0 5D BB 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002183BBD2ED0, 16 bytes long.
 Data: <x]&#187;;            > 78 5D BB 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002183BBD2B10, 16 bytes long.
 Data: <P]&#187;;            > 50 5D BB 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002183BBD2AC0, 16 bytes long.
 Data: <(]&#187;;            > 28 5D BB 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002183BBD2480, 16 bytes long.
 Data: < ]&#187;;            > 00 5D BB 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002183BBD2430, 16 bytes long.
 Data: <&#216;\&#187;;            > D8 5C BB 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002183BBCC350, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002183BBD2B60, 16 bytes long.
 Data: <&#176;\&#187;;            > B0 5C BB 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002183BBB5CB0, 320 bytes long.
 Data: <`+&#189;;    P&#195;&#188;;    > 60 2B BD 3B 18 02 00 00 50 C3 BC 3B 18 02 00 00 
{273} normal block at 0x000002183BBD2D90, 16 bytes long.
 Data: < 4&#189;;            > F0 34 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002183BBD2E80, 16 bytes long.
 Data: <&#200;4&#189;;            > C8 34 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002183BBCC1D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002183BBD2390, 16 bytes long.
 Data: < 4&#189;;            > A0 34 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002183BBCCE30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002183BBD2340, 16 bytes long.
 Data: < 3&#189;;            > E8 33 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002183BBD2700, 16 bytes long.
 Data: <&#192;3&#189;;            > C0 33 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002183BBD30B0, 16 bytes long.
 Data: < 3&#189;;            > 98 33 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002183BBD2610, 16 bytes long.
 Data: <p3&#189;;            > 70 33 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002183BBD2570, 16 bytes long.
 Data: <H3&#189;;            > 48 33 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002183BBD2660, 16 bytes long.
 Data: < 3&#189;;            > 20 33 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002183BBD3010, 16 bytes long.
 Data: <`&#171;&#188;;            > 60 AB BC 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002183BBCAB60, 40 bytes long.
 Data: < 0&#189;;    @ r=    > 10 30 BD 3B 18 02 00 00 40 08 72 3D 18 02 00 00 
{259} normal block at 0x000002183BBD23E0, 16 bytes long.
 Data: < 3&#189;;            > 00 33 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002183BBD31F0, 16 bytes long.
 Data: <&#216;2&#189;;            > D8 32 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002183BBCC830, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002183BBD2E30, 16 bytes long.
 Data: <&#176;2&#189;;            > B0 32 BD 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002183BBD32B0, 992 bytes long.
 Data: <0.&#189;;    0&#200;&#188;;    > 30 2E BD 3B 18 02 00 00 30 C8 BC 3B 18 02 00 00 
{91} normal block at 0x000002183BBCCD70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002183BBC6650, 16 bytes long.
 Data: < &#170;&#188;;            > 10 AA BC 3B 18 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002183BBCAA10, 40 bytes long.
 Data: <Pf&#188;;    p&#205;&#188;;    > 50 66 BC 3B 18 02 00 00 70 CD BC 3B 18 02 00 00 
{66} normal block at 0x000002183BBC65B0, 16 bytes long.
 Data: <  <&#182;            > 80 EA 3C B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002183BBC5A70, 16 bytes long.
 Data: <@ <&#182;            > 40 E9 3C B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002183BBC5FC0, 16 bytes long.
 Data: < W9&#182;            > F8 57 39 B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002183BBC6740, 16 bytes long.
 Data: <&#216;W9&#182;            > D8 57 39 B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002183BBC6790, 16 bytes long.
 Data: <P 9&#182;            > 50 04 39 B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002183BBC66F0, 16 bytes long.
 Data: <0 9&#182;            > 30 04 39 B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002183BBC5980, 16 bytes long.
 Data: <  9&#182;            > E0 02 39 B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002183BBC5C50, 16 bytes long.
 Data: <  9&#182;            > 10 04 39 B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002183BBC6330, 16 bytes long.
 Data: <p 9&#182;            > 70 04 39 B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002183BBC58E0, 16 bytes long.
 Data: < &#192;7&#182;            > 18 C0 37 B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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