Task 38664743

Name test_874-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND1327_1
Workunit 31607828
Created 24 Oct 2026, 23:59:01 UTC
Sent 24 Oct 2026, 23:59:06 UTC
Report deadline 29 Oct 2026, 23:59:06 UTC
Received 25 Oct 2026, 3:29:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636179
Run time 21 min 45 sec
CPU time 20 min 29 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 50,491.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.39 MB
Peak swap size 10.03 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:08:20 (37860): wrapper (7.9.26016): starting
04:08:20 (37860): 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
04:08:21 (37860): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:08:21 (37860): 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.
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
04:29:12 (37860): C:/Windows/system32/cmd.exe exited; CPU time 1229.171875
04:29:12 (37860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 23629971 bytes.
Dumping objects ->
{3835481} normal block at 0x000002B4CCC348C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000002B4CAE45820, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x000002B4CAE45660, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x000002B4CAE455F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x000002B4CAE45580, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x000002B4CCBAC3A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835395} normal block at 0x000002B4CAE9DC40, 141 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) : {3835392} normal block at 0x000002B4CAE40F70, 8 bytes long.
 Data: <  &#219;&#202;&#180;   > 00 00 DB CA B4 02 00 00 
{3834669} normal block at 0x000002B4CAE9E940, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002B4CAE40AC0, 8 bytes long.
 Data: < &#224;&#226;&#202;&#180;   > 90 E0 E2 CA B4 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002B4CAE37280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B4CAE37CF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002B4CAE466A0, 16 bytes long.
 Data: <hq&#228;&#202;&#180;           > 68 71 E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B4CAE46A10, 16 bytes long.
 Data: <@q&#228;&#202;&#180;           > 40 71 E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B4CAE3EAC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002B4CAE45E80, 16 bytes long.
 Data: < q&#228;&#202;&#180;           > 18 71 E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B4CAE462E0, 16 bytes long.
 Data: <&#240;p&#228;&#202;&#180;           > F0 70 E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B4CAE469C0, 16 bytes long.
 Data: <&#200;p&#228;&#202;&#180;           > C8 70 E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B4CAE46600, 16 bytes long.
 Data: <&#160;p&#228;&#202;&#180;           > A0 70 E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B4CAE45970, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002B4CAE46970, 16 bytes long.
 Data: <8 &#227;&#202;&#180;           > 38 03 E3 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B4CAE3E9A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002B4CAE46290, 16 bytes long.
 Data: <  &#227;&#202;&#180;           > 10 03 E3 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B4CAE46060, 16 bytes long.
 Data: <&#232; &#227;&#202;&#180;           > E8 02 E3 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B4CAE45F20, 16 bytes long.
 Data: <&#192; &#227;&#202;&#180;           > C0 02 E3 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B4CAE461F0, 16 bytes long.
 Data: <  &#227;&#202;&#180;           > 98 02 E3 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B4CAE46470, 16 bytes long.
 Data: <p &#227;&#202;&#180;           > 70 02 E3 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B4CAE46420, 16 bytes long.
 Data: <H &#227;&#202;&#180;           > 48 02 E3 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B4CAE3F120, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002B4CAE45ED0, 16 bytes long.
 Data: <  &#227;&#202;&#180;           > 20 02 E3 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B4CAE30220, 320 bytes long.
 Data: <&#208;^&#228;&#202;&#180;    &#241;&#227;&#202;&#180;   > D0 5E E4 CA B4 02 00 00 20 F1 E3 CA B4 02 00 00 
{277} normal block at 0x000002B4CAE461A0, 16 bytes long.
 Data: < p&#228;&#202;&#180;           > 80 70 E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B4CAE46C90, 16 bytes long.
 Data: <Xp&#228;&#202;&#180;           > 58 70 E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B4CAE3F840, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002B4CAE46B00, 16 bytes long.
 Data: <0p&#228;&#202;&#180;           > 30 70 E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B4CAE3E940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002B4CAE46AB0, 16 bytes long.
 Data: <xo&#228;&#202;&#180;           > 78 6F E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B4CAE46C40, 16 bytes long.
 Data: <Po&#228;&#202;&#180;           > 50 6F E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B4CAE46DD0, 16 bytes long.
 Data: <(o&#228;&#202;&#180;           > 28 6F E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B4CAE46330, 16 bytes long.
 Data: < o&#228;&#202;&#180;           > 00 6F E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B4CAE46240, 16 bytes long.
 Data: <&#216;n&#228;&#202;&#180;           > D8 6E E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B4CAE46150, 16 bytes long.
 Data: <&#176;n&#228;&#202;&#180;           > B0 6E E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B4CAE464C0, 16 bytes long.
 Data: <PS&#228;&#202;&#180;           > 50 53 E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B4CAE45350, 40 bytes long.
 Data: <&#192;d&#228;&#202;&#180;   &#160;&#195;&#186;&#204;&#180;   > C0 64 E4 CA B4 02 00 00 A0 C3 BA CC B4 02 00 00 
{263} normal block at 0x000002B4CAE46880, 16 bytes long.
 Data: < n&#228;&#202;&#180;           > 90 6E E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B4CAE46CE0, 16 bytes long.
 Data: <hn&#228;&#202;&#180;           > 68 6E E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B4CAE3F4E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002B4CAE46A60, 16 bytes long.
 Data: <@n&#228;&#202;&#180;           > 40 6E E4 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B4CAE46E40, 992 bytes long.
 Data: <`j&#228;&#202;&#180;   &#224;&#244;&#227;&#202;&#180;   > 60 6A E4 CA B4 02 00 00 E0 F4 E3 CA B4 02 00 00 
{95} normal block at 0x000002B4CAE3F360, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002B4CAE41600, 16 bytes long.
 Data: < &#238;&#226;&#202;&#180;           > 80 EE E2 CA B4 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002B4CAE2EE80, 40 bytes long.
 Data: <  &#228;&#202;&#180;   `&#243;&#227;&#202;&#180;   > 00 16 E4 CA B4 02 00 00 60 F3 E3 CA B4 02 00 00 
{72} normal block at 0x000002B4CAE410B0, 16 bytes long.
 Data: < &#234;pR&#246;           > 80 EA 70 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B4CAE40D40, 16 bytes long.
 Data: <@&#233;pR&#246;           > 40 E9 70 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B4CAE41830, 16 bytes long.
 Data: <&#248;WmR&#246;           > F8 57 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B4CAE40FC0, 16 bytes long.
 Data: <&#216;WmR&#246;           > D8 57 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B4CAE40A70, 16 bytes long.
 Data: <P mR&#246;           > 50 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B4CAE40C00, 16 bytes long.
 Data: <0 mR&#246;           > 30 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B4CAE41790, 16 bytes long.
 Data: <&#224; mR&#246;           > E0 02 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B4CAE412E0, 16 bytes long.
 Data: <  mR&#246;           > 10 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B4CAE41010, 16 bytes long.
 Data: <p mR&#246;           > 70 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B4CAE41510, 16 bytes long.
 Data: < &#192;kR&#246;           > 18 C0 6B 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra