Task 38687656

Name test_974-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND8588_0
Workunit 31629039
Created 28 Oct 2026, 9:00:32 UTC
Sent 28 Oct 2026, 9:00:38 UTC
Report deadline 2 Nov 2026, 9:00:38 UTC
Received 28 Oct 2026, 9:32:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648117
Run time 20 min 57 sec
CPU time 19 min 39 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 32,121.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.87 MB
Peak swap size 6.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:10:20 (49568): wrapper (7.9.26016): starting
10:10:20 (49568): 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
10:10:21 (49568): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:10:21 (49568): 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 'E:\BOINC\data\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 'E:\BOINC\data\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
10:30:31 (49568): C:/Windows/system32/cmd.exe exited; CPU time 1179.703125
10:30:31 (49568): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 28185821 bytes.
Dumping objects ->
{3835311} normal block at 0x00000189BDB855F0, 48 bytes long.
 Data: <PATH=E:\BOINC\da> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835300} normal block at 0x00000189BDB46B10, 32 bytes long.
 Data: <HOME=E:\BOINC\da> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835289} normal block at 0x00000189BDB478F0, 32 bytes long.
 Data: <TMP=E:\BOINC\dat> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835278} normal block at 0x00000189BDB47170, 32 bytes long.
 Data: <TEMP=E:\BOINC\da> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835267} normal block at 0x00000189BDB46B70, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835236} normal block at 0x00000189BDB85AC0, 48 bytes long.
 Data: <PATH=E:\BOINC\da> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835225} normal block at 0x00000189BDB0F310, 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) : {3835222} normal block at 0x00000189BBDFEF10, 8 bytes long.
 Data: <  &#155; &#137;   > 00 00 9B BD 89 01 00 00 
{3834590} normal block at 0x00000189BDB0F470, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x00000189BBDFF4B0, 8 bytes long.
 Data: < D&#181; &#137;   > 20 44 B5 BD 89 01 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x00000189BBDF71B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000189BBDF7F10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x00000189BBE07180, 16 bytes long.
 Data: < u&#224;&#187;&#137;           > 18 75 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000189BBE066E0, 16 bytes long.
 Data: <&#240;t&#224;&#187;&#137;           > F0 74 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000189BBE01880, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x00000189BBE07130, 16 bytes long.
 Data: <&#200;t&#224;&#187;&#137;           > C8 74 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000189BBE070E0, 16 bytes long.
 Data: <&#160;t&#224;&#187;&#137;           > A0 74 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000189BBE06EB0, 16 bytes long.
 Data: <xt&#224;&#187;&#137;           > 78 74 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000189BBE06690, 16 bytes long.
 Data: <Pt&#224;&#187;&#137;           > 50 74 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000189BBE045E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x00000189BBE06640, 16 bytes long.
 Data: <&#232; &#223;&#187;&#137;           > E8 06 DF BB 89 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000189BBE013A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x00000189BBE06E10, 16 bytes long.
 Data: <&#192; &#223;&#187;&#137;           > C0 06 DF BB 89 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000189BBE06B40, 16 bytes long.
 Data: <  &#223;&#187;&#137;           > 98 06 DF BB 89 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000189BBE07090, 16 bytes long.
 Data: <p &#223;&#187;&#137;           > 70 06 DF BB 89 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000189BBE06E60, 16 bytes long.
 Data: <H &#223;&#187;&#137;           > 48 06 DF BB 89 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000189BBE06A50, 16 bytes long.
 Data: <  &#223;&#187;&#137;           > 20 06 DF BB 89 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000189BBE06910, 16 bytes long.
 Data: <&#248; &#223;&#187;&#137;           > F8 05 DF BB 89 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000189BBE00E60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x00000189BBE069B0, 16 bytes long.
 Data: <&#208; &#223;&#187;&#137;           > D0 05 DF BB 89 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000189BBDF05D0, 320 bytes long.
 Data: <&#176;i&#224;&#187;&#137;   ` &#224;&#187;&#137;   > B0 69 E0 BB 89 01 00 00 60 0E E0 BB 89 01 00 00 
{284} normal block at 0x00000189BBE06F00, 16 bytes long.
 Data: <0t&#224;&#187;&#137;           > 30 74 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000189BBE06DC0, 16 bytes long.
 Data: < t&#224;&#187;&#137;           > 08 74 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000189BBE01340, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x00000189BBE06C80, 16 bytes long.
 Data: <&#224;s&#224;&#187;&#137;           > E0 73 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000189BBE010A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x00000189BBE06230, 16 bytes long.
 Data: <(s&#224;&#187;&#137;           > 28 73 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000189BBE06FF0, 16 bytes long.
 Data: < s&#224;&#187;&#137;           > 00 73 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000189BBE065F0, 16 bytes long.
 Data: <&#216;r&#224;&#187;&#137;           > D8 72 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000189BBE06D20, 16 bytes long.
 Data: <&#176;r&#224;&#187;&#137;           > B0 72 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000189BBE06BE0, 16 bytes long.
 Data: < r&#224;&#187;&#137;           > 88 72 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000189BBE06F50, 16 bytes long.
 Data: <`r&#224;&#187;&#137;           > 60 72 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000189BBE06C30, 16 bytes long.
 Data: < H&#224;&#187;&#137;           > 10 48 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000189BBE04810, 40 bytes long.
 Data: <0l&#224;&#187;&#137;   &#192;Z&#184; &#137;   > 30 6C E0 BB 89 01 00 00 C0 5A B8 BD 89 01 00 00 
{270} normal block at 0x00000189BBE064B0, 16 bytes long.
 Data: <@r&#224;&#187;&#137;           > 40 72 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000189BBE06FA0, 16 bytes long.
 Data: < r&#224;&#187;&#137;           > 18 72 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000189BBE00DA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x00000189BBE06D70, 16 bytes long.
 Data: <&#240;q&#224;&#187;&#137;           > F0 71 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000189BBE071F0, 992 bytes long.
 Data: <pm&#224;&#187;&#137;   &#160; &#224;&#187;&#137;   > 70 6D E0 BB 89 01 00 00 A0 0D E0 BB 89 01 00 00 
{102} normal block at 0x00000189BBE01220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x00000189BBDFEB00, 16 bytes long.
 Data: <pE&#224;&#187;&#137;           > 70 45 E0 BB 89 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x00000189BBE04570, 40 bytes long.
 Data: < &#235;&#223;&#187;&#137;     &#224;&#187;&#137;   > 00 EB DF BB 89 01 00 00 20 12 E0 BB 89 01 00 00 
{79} normal block at 0x00000189BBDFF0F0, 16 bytes long.
 Data: < &#234;}d&#247;           > 80 EA 7D 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000189BBDFEB50, 16 bytes long.
 Data: <@&#233;}d&#247;           > 40 E9 7D 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000189BBDFF190, 16 bytes long.
 Data: <&#248;Wzd&#247;           > F8 57 7A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000189BBDFF2D0, 16 bytes long.
 Data: <&#216;Wzd&#247;           > D8 57 7A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000189BBDFF460, 16 bytes long.
 Data: <P zd&#247;           > 50 04 7A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000189BBDFEAB0, 16 bytes long.
 Data: <0 zd&#247;           > 30 04 7A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000189BBDFF0A0, 16 bytes long.
 Data: <&#224; zd&#247;           > E0 02 7A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000189BBDFEA60, 16 bytes long.
 Data: <  zd&#247;           > 10 04 7A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000189BBDFF370, 16 bytes long.
 Data: <p zd&#247;           > 70 04 7A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000189BBDFF140, 16 bytes long.
 Data: < &#192;xd&#247;           > 18 C0 78 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra