Task 38669231

Name test_392-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND2706_1
Workunit 31611530
Created 25 Oct 2026, 14:00:41 UTC
Sent 25 Oct 2026, 14:00:47 UTC
Report deadline 30 Oct 2026, 14:00:47 UTC
Received 25 Oct 2026, 14:48:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654663
Run time 21 min 4 sec
CPU time 17 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 82,578.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.71 MB
Peak swap size 8.63 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:28:33 (26424): wrapper (7.9.26016): starting
15:28:33 (26424): 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
15:28:34 (26424): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:28:34 (26424): 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.
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
15:48:13 (26424): C:/Windows/system32/cmd.exe exited; CPU time 1043.875000
15:48:13 (26424): called boinc_finish(0)
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: 25425007 bytes.
Dumping objects ->
{3835219} normal block at 0x000001911F94DEA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001911F94DF80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001911F94D570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001911F94DFF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001911DB153D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001911F994F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001911F9AF2E0, 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) : {3835130} normal block at 0x000001911DB0E2B0, 8 bytes long.
 Data: <    &#145;   > 00 00 04 1E 91 01 00 00 
{3834536} normal block at 0x000001911F9AF910, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001911DB0D8B0, 8 bytes long.
 Data: <`&#235;&#190; &#145;   > 60 EB BE 1D 91 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001911DB12470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001911DB05D70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001911DB168D0, 16 bytes long.
 Data: <8o&#177; &#145;           > 38 6F B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001911DB15F20, 16 bytes long.
 Data: < o&#177; &#145;           > 10 6F B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001911DB10400, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001911DB16A60, 16 bytes long.
 Data: <&#232;n&#177; &#145;           > E8 6E B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001911DB15E30, 16 bytes long.
 Data: <&#192;n&#177; &#145;           > C0 6E B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001911DB16010, 16 bytes long.
 Data: < n&#177; &#145;           > 98 6E B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001911DB16970, 16 bytes long.
 Data: <pn&#177; &#145;           > 70 6E B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001911DB150C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001911DB15DE0, 16 bytes long.
 Data: <  &#176; &#145;           > 18 8D B0 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001911DB0FD40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001911DB160B0, 16 bytes long.
 Data: <&#240;&#140;&#176; &#145;           > F0 8C B0 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001911DB16560, 16 bytes long.
 Data: <&#200;&#140;&#176; &#145;           > C8 8C B0 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001911DB163D0, 16 bytes long.
 Data: <&#160;&#140;&#176; &#145;           > A0 8C B0 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001911DB16380, 16 bytes long.
 Data: <x&#140;&#176; &#145;           > 78 8C B0 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001911DB16060, 16 bytes long.
 Data: <P&#140;&#176; &#145;           > 50 8C B0 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001911DB16330, 16 bytes long.
 Data: <(&#140;&#176; &#145;           > 28 8C B0 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001911DB103A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001911DB16290, 16 bytes long.
 Data: < &#140;&#176; &#145;           > 00 8C B0 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001911DB08C00, 320 bytes long.
 Data: < b&#177; &#145;   &#160; &#177; &#145;   > 90 62 B1 1D 91 01 00 00 A0 03 B1 1D 91 01 00 00 
{276} normal block at 0x000001911DB16420, 16 bytes long.
 Data: <Pn&#177; &#145;           > 50 6E B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001911DB16A10, 16 bytes long.
 Data: <(n&#177; &#145;           > 28 6E B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001911DB100A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001911DB16920, 16 bytes long.
 Data: < n&#177; &#145;           > 00 6E B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001911DB0F8C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001911DB16600, 16 bytes long.
 Data: <Hm&#177; &#145;           > 48 6D B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001911DB16240, 16 bytes long.
 Data: < m&#177; &#145;           > 20 6D B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001911DB161F0, 16 bytes long.
 Data: <&#248;l&#177; &#145;           > F8 6C B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001911DB16100, 16 bytes long.
 Data: <&#208;l&#177; &#145;           > D0 6C B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001911DB15D90, 16 bytes long.
 Data: <&#168;l&#177; &#145;           > A8 6C B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001911DB16470, 16 bytes long.
 Data: < l&#177; &#145;           > 80 6C B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001911DB161A0, 16 bytes long.
 Data: <0Q&#177; &#145;           > 30 51 B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001911DB15130, 40 bytes long.
 Data: <&#160;a&#177; &#145;    O  &#145;   > A0 61 B1 1D 91 01 00 00 00 4F 99 1F 91 01 00 00 
{262} normal block at 0x000001911DB15E80, 16 bytes long.
 Data: <`l&#177; &#145;           > 60 6C B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001911DB169C0, 16 bytes long.
 Data: <8l&#177; &#145;           > 38 6C B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001911DB10220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001911DB167E0, 16 bytes long.
 Data: < l&#177; &#145;           > 10 6C B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001911DB16C10, 992 bytes long.
 Data: <&#224;g&#177; &#145;     &#177; &#145;   > E0 67 B1 1D 91 01 00 00 20 02 B1 1D 91 01 00 00 
{94} normal block at 0x000001911DB0F9E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001911DB0D7C0, 16 bytes long.
 Data: <&#176;T&#177; &#145;           > B0 54 B1 1D 91 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001911DB154B0, 40 bytes long.
 Data: <&#192;&#215;&#176; &#145;   &#224;&#249;&#176; &#145;   > C0 D7 B0 1D 91 01 00 00 E0 F9 B0 1D 91 01 00 00 
{71} normal block at 0x000001911DB0DAE0, 16 bytes long.
 Data: < &#234;&#232;&#246;&#247;           > 80 EA E8 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001911DB0D770, 16 bytes long.
 Data: <@&#233;&#232;&#246;&#247;           > 40 E9 E8 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001911DB0E210, 16 bytes long.
 Data: <&#248;W&#229;&#246;&#247;           > F8 57 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001911DB0DCC0, 16 bytes long.
 Data: <&#216;W&#229;&#246;&#247;           > D8 57 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001911DB0D810, 16 bytes long.
 Data: <P &#229;&#246;&#247;           > 50 04 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001911DB0D720, 16 bytes long.
 Data: <0 &#229;&#246;&#247;           > 30 04 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001911DB0E170, 16 bytes long.
 Data: <&#224; &#229;&#246;&#247;           > E0 02 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001911DB0D6D0, 16 bytes long.
 Data: <  &#229;&#246;&#247;           > 10 04 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001911DB0D680, 16 bytes long.
 Data: <p &#229;&#246;&#247;           > 70 04 E5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001911DB0E300, 16 bytes long.
 Data: < &#192;&#227;&#246;&#247;           > 18 C0 E3 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra