Task 38699420

Name test_998-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND7916_0
Workunit 31639823
Created 4 Nov 2026, 7:00:08 UTC
Sent 4 Nov 2026, 7:00:14 UTC
Report deadline 9 Nov 2026, 7:00:14 UTC
Received 4 Nov 2026, 8:11:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591223
Run time 1 hours 9 min 37 sec
CPU time 1 hours 5 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,066.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.28 MB
Peak swap size 6.76 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:03:56 (46800): wrapper (7.9.26016): starting
02:03:56 (46800): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
02:04:01 (46800): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:04:01 (46800): 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:\ProgramData\BOINC\slots\2\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:\ProgramData\BOINC\slots\2\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.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
03:10:50 (46800): C:/Windows/system32/cmd.exe exited; CPU time 3931.578125
03:10:50 (46800): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 88125591 bytes.
Dumping objects ->
{3835243} normal block at 0x0000022444402720, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x00000224444030C0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000022444402E90, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835210} normal block at 0x0000022444402640, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x00000224444031A0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835168} normal block at 0x0000022444401170, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x000002244296DF50, 135 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) : {3835154} normal block at 0x0000022442910DD0, 8 bytes long.
 Data: <  5D$   > 00 00 35 44 24 02 00 00 
{3834554} normal block at 0x000002244296DC10, 135 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 0x0000022442910C40, 8 bytes long.
 Data: <`WMD$   > 60 57 4D 44 24 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000224429062B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022442907680, 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 0x0000022442916060, 16 bytes long.
 Data: <&#232;n&#145;B$           > E8 6E 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000224429161F0, 16 bytes long.
 Data: <&#192;n&#145;B$           > C0 6E 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000224429116E0, 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 0x0000022442916790, 16 bytes long.
 Data: < n&#145;B$           > 98 6E 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000224429161A0, 16 bytes long.
 Data: <pn&#145;B$           > 70 6E 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022442916740, 16 bytes long.
 Data: <Hn&#145;B$           > 48 6E 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022442915DE0, 16 bytes long.
 Data: < n&#145;B$           > 20 6E 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022442914330, 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 0x00000224429166F0, 16 bytes long.
 Data: <X&#204; B$           > 58 CC 8F 42 24 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022442911BC0, 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 0x00000224429166A0, 16 bytes long.
 Data: <0&#204; B$           > 30 CC 8F 42 24 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022442915ED0, 16 bytes long.
 Data: < &#204; B$           > 08 CC 8F 42 24 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000224429160B0, 16 bytes long.
 Data: <&#224;&#203; B$           > E0 CB 8F 42 24 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022442916AB0, 16 bytes long.
 Data: <&#184;&#203; B$           > B8 CB 8F 42 24 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022442916600, 16 bytes long.
 Data: < &#203; B$           > 90 CB 8F 42 24 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022442916380, 16 bytes long.
 Data: <h&#203; B$           > 68 CB 8F 42 24 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022442911980, 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 0x00000224429165B0, 16 bytes long.
 Data: <@&#203; B$           > 40 CB 8F 42 24 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000224428FCB40, 320 bytes long.
 Data: <&#176;e&#145;B$     &#145;B$   > B0 65 91 42 24 02 00 00 80 19 91 42 24 02 00 00 
{278} normal block at 0x0000022442916560, 16 bytes long.
 Data: < n&#145;B$           > 00 6E 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022442916330, 16 bytes long.
 Data: <&#216;m&#145;B$           > D8 6D 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022442911C20, 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 0x0000022442916A10, 16 bytes long.
 Data: <&#176;m&#145;B$           > B0 6D 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022442911500, 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 0x0000022442916A60, 16 bytes long.
 Data: <&#248;l&#145;B$           > F8 6C 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022442916650, 16 bytes long.
 Data: <&#208;l&#145;B$           > D0 6C 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022442916510, 16 bytes long.
 Data: <&#168;l&#145;B$           > A8 6C 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022442916150, 16 bytes long.
 Data: < l&#145;B$           > 80 6C 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022442916470, 16 bytes long.
 Data: <Xl&#145;B$           > 58 6C 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022442915FC0, 16 bytes long.
 Data: <0l&#145;B$           > 30 6C 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000224429168D0, 16 bytes long.
 Data: <&#192;B&#145;B$           > C0 42 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000224429142C0, 40 bytes long.
 Data: <&#208;h&#145;B$   p @D$   > D0 68 91 42 24 02 00 00 70 11 40 44 24 02 00 00 
{264} normal block at 0x0000022442916010, 16 bytes long.
 Data: < l&#145;B$           > 10 6C 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000224429167E0, 16 bytes long.
 Data: <&#232;k&#145;B$           > E8 6B 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022442911740, 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 0x00000224429162E0, 16 bytes long.
 Data: <&#192;k&#145;B$           > C0 6B 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022442916BC0, 992 bytes long.
 Data: <&#224;b&#145;B$   @ &#145;B$   > E0 62 91 42 24 02 00 00 40 17 91 42 24 02 00 00 
{96} normal block at 0x0000022442911680, 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 0x0000022442910920, 16 bytes long.
 Data: <&#176;F&#145;B$           > B0 46 91 42 24 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000224429146B0, 40 bytes long.
 Data: < 	&#145;B$     &#145;B$   > 20 09 91 42 24 02 00 00 80 16 91 42 24 02 00 00 
{73} normal block at 0x0000022442910E70, 16 bytes long.
 Data: < &#234;, &#247;           > 80 EA 2C 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022442910650, 16 bytes long.
 Data: <@&#233;, &#247;           > 40 E9 2C 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022442910240, 16 bytes long.
 Data: <&#248;W) &#247;           > F8 57 29 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022442910BF0, 16 bytes long.
 Data: <&#216;W) &#247;           > D8 57 29 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000224429106F0, 16 bytes long.
 Data: <P ) &#247;           > 50 04 29 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000224429107E0, 16 bytes long.
 Data: <0 ) &#247;           > 30 04 29 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022442910060, 16 bytes long.
 Data: <&#224; ) &#247;           > E0 02 29 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022442910790, 16 bytes long.
 Data: <  ) &#247;           > 10 04 29 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022442910830, 16 bytes long.
 Data: <p ) &#247;           > 70 04 29 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022442910330, 16 bytes long.
 Data: < &#192;' &#247;           > 18 C0 27 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra