Task 38677339

Name test_430-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND6800_0
Workunit 31619213
Created 26 Oct 2026, 14:00:53 UTC
Sent 26 Oct 2026, 14:00:56 UTC
Report deadline 31 Oct 2026, 14:00:56 UTC
Received 26 Oct 2026, 17:35:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654491
Run time 2 hours 5 min 19 sec
CPU time 1 hours 50 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 21,377.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.43 MB
Peak swap size 6.93 GB
Peak disk usage 3.90 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:27:25 (7824): wrapper (7.9.26016): starting
23:27:25 (7824): 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
23:27:35 (7824): Library/usr/bin/tar.exe exited; CPU time 0.046875
23:27:35 (7824): 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\1\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\1\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835522} normal block at 0x0000027115C2E890, 8 bytes long.
 Data: <    q   > 00 00 13 16 71 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3834082} normal block at 0x0000027117D34800, 1080 bytes long.
 Data: <PQ      8       > 50 51 00 00 CD CD CD CD 38 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000027115C32590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
01:34:17 (20296): wrapper (7.9.26016): starting
01:34:17 (20296): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#199;&#207;&#192;&#167; &#181;&#240;&#183;&#186;&#197;&#205;&#184;&#174; &#182;&#199;&#180;&#194; &#198;&#196;&#192;&#207; C:\ProgramData\BOINC\slots\1\tmp&#192;&#204;(&#176;&#161;) &#192;&#204;&#185;&#204; &#192;&#214;&#189;&#192;&#180;&#207;&#180;&#217;.
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
02:34:00 (20296): C:/Windows/system32/cmd.exe exited; CPU time 3419.750000
02:34:00 (20296): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 77910258 bytes.
Dumping objects ->
{1839} normal block at 0x000001D53E595AC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1828} normal block at 0x000001D53E595D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1817} normal block at 0x000001D53E595740, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1806} normal block at 0x000001D53E595E40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1795} normal block at 0x000001D53E5959E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1764} normal block at 0x000001D53E57BD80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1751} normal block at 0x000001D53E597440, 8 bytes long.
 Data: <  V>    > 00 00 56 3E D5 01 00 00 
{312} normal block at 0x000001D53E596C20, 8 bytes long.
 Data: < zY>    > 10 7A 59 3E D5 01 00 00 
{303} normal block at 0x000001D53E587660, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001D53E5973F0, 16 bytes long.
 Data: < yY>            > 18 79 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001D53E5968B0, 16 bytes long.
 Data: < xY>            > F0 78 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D53E590710, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001D53E596EF0, 16 bytes long.
 Data: < xY>            > C8 78 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D53E5970D0, 16 bytes long.
 Data: < xY>            > A0 78 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D53E5973A0, 16 bytes long.
 Data: <xxY>            > 78 78 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D53E597350, 16 bytes long.
 Data: <PxY>            > 50 78 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D53E595BA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001D53E596E00, 16 bytes long.
 Data: <h X>            > 68 0A 58 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D53E590CB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001D53E596680, 16 bytes long.
 Data: <@ X>            > 40 0A 58 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D53E596770, 16 bytes long.
 Data: <  X>            > 18 0A 58 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D53E597530, 16 bytes long.
 Data: <  X>            > F0 09 58 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D53E596F40, 16 bytes long.
 Data: <  X>            > C8 09 58 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D53E596B30, 16 bytes long.
 Data: <  X>            > A0 09 58 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D53E596BD0, 16 bytes long.
 Data: <x X>            > 78 09 58 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D53E590BF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001D53E596FE0, 16 bytes long.
 Data: <P X>            > 50 09 58 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D53E580950, 320 bytes long.
 Data: < oY>      Y>    > E0 6F 59 3E D5 01 00 00 F0 0B 59 3E D5 01 00 00 
{282} normal block at 0x000001D53E596E50, 16 bytes long.
 Data: <0xY>            > 30 78 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D53E5974E0, 16 bytes long.
 Data: < xY>            > 08 78 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D53E590410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001D53E597080, 16 bytes long.
 Data: < wY>            > E0 77 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D53E590350, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001D53E597260, 16 bytes long.
 Data: <(wY>            > 28 77 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D53E596EA0, 16 bytes long.
 Data: < wY>            > 00 77 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D53E5972B0, 16 bytes long.
 Data: < vY>            > D8 76 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D53E596950, 16 bytes long.
 Data: < vY>            > B0 76 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D53E596900, 16 bytes long.
 Data: < vY>            > 88 76 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D53E596D60, 16 bytes long.
 Data: <`vY>            > 60 76 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D53E596C70, 16 bytes long.
 Data: < \Y>            > 80 5C 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D53E595C80, 40 bytes long.
 Data: <plY>      W>    > 70 6C 59 3E D5 01 00 00 80 BD 57 3E D5 01 00 00 
{268} normal block at 0x000001D53E5969F0, 16 bytes long.
 Data: <@vY>            > 40 76 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D53E596B80, 16 bytes long.
 Data: < vY>            > 18 76 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D53E590650, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001D53E5969A0, 16 bytes long.
 Data: < uY>            > F0 75 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D53E5975F0, 992 bytes long.
 Data: < iY>    P Y>    > A0 69 59 3E D5 01 00 00 50 06 59 3E D5 01 00 00 
{100} normal block at 0x000001D53E590170, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001D53E58E7B0, 16 bytes long.
 Data: < XY>            > 20 58 59 3E D5 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001D53E595820, 40 bytes long.
 Data: <  X>    p Y>    > B0 E7 58 3E D5 01 00 00 70 01 59 3E D5 01 00 00 
{75} normal block at 0x000001D53E58E170, 16 bytes long.
 Data: <                > 80 EA 82 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D53E58E350, 16 bytes long.
 Data: <@               > 40 E9 82 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D53E58E710, 16 bytes long.
 Data: < W              > F8 57 7F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D53E58EAD0, 16 bytes long.
 Data: < W              > D8 57 7F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D53E58E0D0, 16 bytes long.
 Data: <P               > 50 04 7F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D53E58E080, 16 bytes long.
 Data: <0               > 30 04 7F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D53E58E5D0, 16 bytes long.
 Data: <                > E0 02 7F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D53E58E300, 16 bytes long.
 Data: <                > 10 04 7F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D53E58EA80, 16 bytes long.
 Data: <p               > 70 04 7F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D53E58E530, 16 bytes long.
 Data: <  }             > 18 C0 7D 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra