Task 38659083

Name test_1206-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND2737_0
Workunit 31602639
Created 24 Oct 2026, 13:15:29 UTC
Sent 24 Oct 2026, 14:37:30 UTC
Report deadline 29 Oct 2026, 14:37:30 UTC
Received 24 Oct 2026, 19:53:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639329
Run time 53 min 52 sec
CPU time 48 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,534.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.09 MB
Peak swap size 9.74 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:21:22 (16908): wrapper (7.9.26016): starting
19:21:22 (16908): 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
19:21:23 (16908): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:21:23 (16908): 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 'G:\Programme\BOINC\Data\slots\25\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 'G:\Programme\BOINC\Data\slots\25\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
20:13:48 (16908): C:/Windows/system32/cmd.exe exited; CPU time 2885.453125
20:13:48 (16908): called boinc_finish(0)
0 bytes in 0 Free Blocks.
476 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: 72097645 bytes.
Dumping objects ->
{3835618} normal block at 0x0000021BE6555360, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835607} normal block at 0x0000021BE4864450, 48 bytes long.
 Data: <HOME=G:\Programm> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835596} normal block at 0x0000021BE4864370, 48 bytes long.
 Data: <TMP=G:\Programme> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 65 
{3835585} normal block at 0x0000021BE4864060, 48 bytes long.
 Data: <TEMP=G:\Programm> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835574} normal block at 0x0000021BE4864140, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835543} normal block at 0x0000021BE6555A60, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835532} normal block at 0x0000021BE656E130, 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) : {3835529} normal block at 0x0000021BE485E3D0, 8 bytes long.
 Data: <   &#228;    > 00 00 80 E4 1B 02 00 00 
{3834720} normal block at 0x0000021BE656DC60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000021BE485DF20, 8 bytes long.
 Data: < &#215;&#132;&#228;    > 80 D7 84 E4 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021BE4860580, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021BE48557D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000021BE4864E80, 16 bytes long.
 Data: < ]&#134;&#228;            > 08 5D 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021BE4864CF0, 16 bytes long.
 Data: <&#224;\&#134;&#228;            > E0 5C 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021BE485F490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000021BE4864A70, 16 bytes long.
 Data: <&#184;\&#134;&#228;            > B8 5C 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021BE48655B0, 16 bytes long.
 Data: < \&#134;&#228;            > 90 5C 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021BE48650B0, 16 bytes long.
 Data: <h\&#134;&#228;            > 68 5C 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021BE4864DE0, 16 bytes long.
 Data: <@\&#134;&#228;            > 40 5C 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021BE48641B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000021BE4864E30, 16 bytes long.
 Data: <h&#134;&#133;&#228;            > 68 86 85 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021BE485F910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000021BE48658D0, 16 bytes long.
 Data: <@&#134;&#133;&#228;            > 40 86 85 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021BE4865380, 16 bytes long.
 Data: < &#134;&#133;&#228;            > 18 86 85 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021BE48657E0, 16 bytes long.
 Data: <&#240;&#133;&#133;&#228;            > F0 85 85 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021BE4864CA0, 16 bytes long.
 Data: <&#200;&#133;&#133;&#228;            > C8 85 85 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021BE4865560, 16 bytes long.
 Data: <&#160;&#133;&#133;&#228;            > A0 85 85 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021BE4864D40, 16 bytes long.
 Data: <x&#133;&#133;&#228;            > 78 85 85 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021BE485EE30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000021BE4865290, 16 bytes long.
 Data: <P&#133;&#133;&#228;            > 50 85 85 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021BE4858550, 320 bytes long.
 Data: < R&#134;&#228;    0&#238;&#133;&#228;    > 90 52 86 E4 1B 02 00 00 30 EE 85 E4 1B 02 00 00 
{275} normal block at 0x0000021BE4865830, 16 bytes long.
 Data: < \&#134;&#228;            > 20 5C 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021BE4864C50, 16 bytes long.
 Data: <&#248;[&#134;&#228;            > F8 5B 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021BE485EFB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000021BE4864C00, 16 bytes long.
 Data: <&#208;[&#134;&#228;            > D0 5B 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021BE485EE90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000021BE4865240, 16 bytes long.
 Data: < [&#134;&#228;            > 18 5B 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021BE4864B60, 16 bytes long.
 Data: <&#240;Z&#134;&#228;            > F0 5A 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021BE4865880, 16 bytes long.
 Data: <&#200;Z&#134;&#228;            > C8 5A 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021BE48654C0, 16 bytes long.
 Data: <&#160;Z&#134;&#228;            > A0 5A 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021BE4865510, 16 bytes long.
 Data: <xZ&#134;&#228;            > 78 5A 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021BE4864BB0, 16 bytes long.
 Data: <PZ&#134;&#228;            > 50 5A 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021BE4864FC0, 16 bytes long.
 Data: <`G&#134;&#228;            > 60 47 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021BE4864760, 40 bytes long.
 Data: <&#192;O&#134;&#228;    `ZU&#230;    > C0 4F 86 E4 1B 02 00 00 60 5A 55 E6 1B 02 00 00 
{261} normal block at 0x0000021BE48652E0, 16 bytes long.
 Data: <0Z&#134;&#228;            > 30 5A 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021BE48651F0, 16 bytes long.
 Data: < Z&#134;&#228;            > 08 5A 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021BE485FBB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000021BE4864D90, 16 bytes long.
 Data: <&#224;Y&#134;&#228;            > E0 59 86 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021BE48659E0, 992 bytes long.
 Data: < M&#134;&#228;    &#176;&#251;&#133;&#228;    > 90 4D 86 E4 1B 02 00 00 B0 FB 85 E4 1B 02 00 00 
{93} normal block at 0x0000021BE485ED70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000021BE485E010, 16 bytes long.
 Data: <P&#238;&#132;&#228;            > 50 EE 84 E4 1B 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021BE484EE50, 40 bytes long.
 Data: < &#224;&#133;&#228;    p&#237;&#133;&#228;    > 10 E0 85 E4 1B 02 00 00 70 ED 85 E4 1B 02 00 00 
{70} normal block at 0x0000021BE485DD40, 16 bytes long.
 Data: < &#234;n &#247;           > 80 EA 6E 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021BE485E830, 16 bytes long.
 Data: <@&#233;n &#247;           > 40 E9 6E 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021BE485E380, 16 bytes long.
 Data: <&#248;Wk &#247;           > F8 57 6B 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021BE485E060, 16 bytes long.
 Data: <&#216;Wk &#247;           > D8 57 6B 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021BE485DFC0, 16 bytes long.
 Data: <P k &#247;           > 50 04 6B 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021BE485E100, 16 bytes long.
 Data: <0 k &#247;           > 30 04 6B 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021BE485E560, 16 bytes long.
 Data: <&#224; k &#247;           > E0 02 6B 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021BE485EBA0, 16 bytes long.
 Data: <  k &#247;           > 10 04 6B 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021BE485DCA0, 16 bytes long.
 Data: <p k &#247;           > 70 04 6B 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021BE485E470, 16 bytes long.
 Data: < &#192;i &#247;           > 18 C0 69 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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