Task 38682376

Name test_726-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND1953_0
Workunit 31623993
Created 27 Oct 2026, 7:35:00 UTC
Sent 27 Oct 2026, 7:35:04 UTC
Report deadline 1 Nov 2026, 7:35:04 UTC
Received 27 Oct 2026, 8:31:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653248
Run time 35 min 23 sec
CPU time 33 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,933.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.66 MB
Peak swap size 6.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:47:10 (11528): wrapper (7.9.26016): starting
03:47:10 (11528): 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
03:47:11 (11528): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:47:11 (11528): 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\7\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\7\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
04:21:12 (11528): C:/Windows/system32/cmd.exe exited; CPU time 2010.984375
04:21:12 (11528): 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: 34408051 bytes.
Dumping objects ->
{3835185} normal block at 0x0000020989C161F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000020989C16030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x0000020989C15F50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835152} normal block at 0x0000020989C15EE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835141} normal block at 0x0000020989C16110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835110} normal block at 0x000002098B855C80, 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) : {3835097} normal block at 0x0000020989C11C70, 8 bytes long.
 Data: <   &#138;	   > 00 00 16 8A 09 02 00 00 
{3833953} normal block at 0x0000020989C119A0, 8 bytes long.
 Data: <&#160;Z&#142;&#139;	   > A0 5A 8E 8B 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000020989C0F610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020989C06580, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000020989C17010, 16 bytes long.
 Data: <x&#240;&#192;&#137;	           > 78 F0 C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020989C172E0, 16 bytes long.
 Data: <P&#240;&#192;&#137;	           > 50 F0 C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020989C103A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000020989C171A0, 16 bytes long.
 Data: <(&#240;&#192;&#137;	           > 28 F0 C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020989C16980, 16 bytes long.
 Data: < &#240;&#192;&#137;	           > 00 F0 C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020989C174C0, 16 bytes long.
 Data: <&#216;&#239;&#192;&#137;	           > D8 EF C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020989C16660, 16 bytes long.
 Data: <&#176;&#239;&#192;&#137;	           > B0 EF C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020989C15FC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000020989C17420, 16 bytes long.
 Data: <X&#149;&#192;&#137;	           > 58 95 C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020989C10AC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000020989C171F0, 16 bytes long.
 Data: <0&#149;&#192;&#137;	           > 30 95 C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020989C16FC0, 16 bytes long.
 Data: < &#149;&#192;&#137;	           > 08 95 C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020989C16BB0, 16 bytes long.
 Data: <&#224;&#148;&#192;&#137;	           > E0 94 C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020989C17510, 16 bytes long.
 Data: <&#184;&#148;&#192;&#137;	           > B8 94 C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020989C17560, 16 bytes long.
 Data: < &#148;&#192;&#137;	           > 90 94 C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020989C173D0, 16 bytes long.
 Data: <h&#148;&#192;&#137;	           > 68 94 C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020989C10C40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000020989C16E30, 16 bytes long.
 Data: <@&#148;&#192;&#137;	           > 40 94 C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020989C09440, 320 bytes long.
 Data: <0n&#193;&#137;	   @ &#193;&#137;	   > 30 6E C1 89 09 02 00 00 40 0C C1 89 09 02 00 00 
{272} normal block at 0x0000020989C17330, 16 bytes long.
 Data: < &#239;&#192;&#137;	           > 90 EF C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020989C16A70, 16 bytes long.
 Data: <h&#239;&#192;&#137;	           > 68 EF C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020989C10820, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000020989C16750, 16 bytes long.
 Data: <@&#239;&#192;&#137;	           > 40 EF C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020989C10BE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000020989C16F70, 16 bytes long.
 Data: < &#238;&#192;&#137;	           > 88 EE C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020989C16610, 16 bytes long.
 Data: <`&#238;&#192;&#137;	           > 60 EE C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020989C16930, 16 bytes long.
 Data: <8&#238;&#192;&#137;	           > 38 EE C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020989C16F20, 16 bytes long.
 Data: < &#238;&#192;&#137;	           > 10 EE C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020989C16B10, 16 bytes long.
 Data: <&#232;&#237;&#192;&#137;	           > E8 ED C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020989C17380, 16 bytes long.
 Data: <&#192;&#237;&#192;&#137;	           > C0 ED C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020989C16AC0, 16 bytes long.
 Data: <&#160;`&#193;&#137;	           > A0 60 C1 89 09 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020989C160A0, 40 bytes long.
 Data: <&#192;j&#193;&#137;	    \&#133;&#139;	   > C0 6A C1 89 09 02 00 00 80 5C 85 8B 09 02 00 00 
{258} normal block at 0x0000020989C16D90, 16 bytes long.
 Data: <&#160;&#237;&#192;&#137;	           > A0 ED C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020989C17100, 16 bytes long.
 Data: <x&#237;&#192;&#137;	           > 78 ED C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020989C10B20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000020989C16700, 16 bytes long.
 Data: <P&#237;&#192;&#137;	           > 50 ED C0 89 09 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020989C0ED50, 992 bytes long.
 Data: < g&#193;&#137;	     &#193;&#137;	   > 00 67 C1 89 09 02 00 00 20 0B C1 89 09 02 00 00 
{90} normal block at 0x0000020989C10DC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000020989C11A40, 16 bytes long.
 Data: <&#208;&#197;&#191;&#137;	           > D0 C5 BF 89 09 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000020989BFC5D0, 40 bytes long.
 Data: <@ &#193;&#137;	   &#192; &#193;&#137;	   > 40 1A C1 89 09 02 00 00 C0 0D C1 89 09 02 00 00 
{67} normal block at 0x0000020989C114F0, 16 bytes long.
 Data: < &#234;&#166; &#246;           > 80 EA A6 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020989C119F0, 16 bytes long.
 Data: <@&#233;&#166; &#246;           > 40 E9 A6 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020989C11F90, 16 bytes long.
 Data: <&#248;W&#163; &#246;           > F8 57 A3 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020989C11FE0, 16 bytes long.
 Data: <&#216;W&#163; &#246;           > D8 57 A3 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020989C11CC0, 16 bytes long.
 Data: <P &#163; &#246;           > 50 04 A3 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020989C11DB0, 16 bytes long.
 Data: <0 &#163; &#246;           > 30 04 A3 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020989C11D60, 16 bytes long.
 Data: <&#224; &#163; &#246;           > E0 02 A3 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020989C11BD0, 16 bytes long.
 Data: <  &#163; &#246;           > 10 04 A3 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020989C115E0, 16 bytes long.
 Data: <p &#163; &#246;           > 70 04 A3 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020989C114A0, 16 bytes long.
 Data: < &#192;&#161; &#246;           > 18 C0 A1 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra