Task 38673220

Name test_906-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND9325_1
Workunit 31612646
Created 26 Oct 2026, 1:52:57 UTC
Sent 26 Oct 2026, 1:53:11 UTC
Report deadline 31 Oct 2026, 1:53:11 UTC
Received 26 Oct 2026, 2:30:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625666
Run time 35 min 56 sec
CPU time 32 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,200.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.45 MB
Peak swap size 6.89 GB
Peak disk usage 3.13 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:55:56 (26592): wrapper (7.9.26016): starting
20:55:56 (26592): 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
20:56:10 (26592): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:56:10 (26592): 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:\BOINC\DATA\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 'G:\BOINC\DATA\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
21:30:03 (26592): C:/Windows/system32/cmd.exe exited; CPU time 1963.125000
21:30:03 (26592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 37718832 bytes.
Dumping objects ->
{3835291} normal block at 0x00000240A4310D10, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835280} normal block at 0x00000240A4455840, 32 bytes long.
 Data: <HOME=G:\BOINC\DA> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835269} normal block at 0x00000240A4455420, 32 bytes long.
 Data: <TMP=G:\BOINC\DAT> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 54 
{3835258} normal block at 0x00000240A4454CA0, 32 bytes long.
 Data: <TEMP=G:\BOINC\DA> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835247} normal block at 0x00000240A4455360, 32 bytes long.
 Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C 
{3835216} normal block at 0x00000240A4310BC0, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835205} normal block at 0x00000240A44A6460, 85 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) : {3835202} normal block at 0x00000240A26C6B70, 8 bytes long.
 Data: <   &#164;@   > 00 00 12 A4 40 02 00 00 
{3834574} normal block at 0x00000240A44A63C0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x00000240A26C6EE0, 8 bytes long.
 Data: <&#240;&#167;r&#162;@   > F0 A7 72 A2 40 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000240A26D0AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000240A26B60D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000240A26D26D0, 16 bytes long.
 Data: <&#184;?m&#162;@           > B8 3F 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000240A26D24F0, 16 bytes long.
 Data: < ?m&#162;@           > 90 3F 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000240A26CC5E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000240A26D23B0, 16 bytes long.
 Data: <h?m&#162;@           > 68 3F 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000240A26D2040, 16 bytes long.
 Data: <@?m&#162;@           > 40 3F 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000240A26D1EB0, 16 bytes long.
 Data: < ?m&#162;@           > 18 3F 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000240A26D2590, 16 bytes long.
 Data: <&#240;>m&#162;@           > F0 3E 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000240A26CD6B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000240A26D2130, 16 bytes long.
 Data: <h`k&#162;@           > 68 60 6B A2 40 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000240A26CBDA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000240A26D2680, 16 bytes long.
 Data: <@`k&#162;@           > 40 60 6B A2 40 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000240A26D20E0, 16 bytes long.
 Data: < `k&#162;@           > 18 60 6B A2 40 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000240A26D1AF0, 16 bytes long.
 Data: <&#240;_k&#162;@           > F0 5F 6B A2 40 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000240A26D2450, 16 bytes long.
 Data: <&#200;_k&#162;@           > C8 5F 6B A2 40 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000240A26D27C0, 16 bytes long.
 Data: <&#160;_k&#162;@           > A0 5F 6B A2 40 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000240A26D2310, 16 bytes long.
 Data: <x_k&#162;@           > 78 5F 6B A2 40 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000240A26CC580, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000240A26D2360, 16 bytes long.
 Data: <P_k&#162;@           > 50 5F 6B A2 40 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000240A26B5F50, 320 bytes long.
 Data: <`#m&#162;@    &#197;l&#162;@   > 60 23 6D A2 40 02 00 00 80 C5 6C A2 40 02 00 00 
{278} normal block at 0x00000240A26D1AA0, 16 bytes long.
 Data: <&#208;>m&#162;@           > D0 3E 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000240A26D1D20, 16 bytes long.
 Data: <&#168;>m&#162;@           > A8 3E 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000240A26CBAA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000240A26D1A00, 16 bytes long.
 Data: < >m&#162;@           > 80 3E 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000240A26CBC80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000240A26D1F50, 16 bytes long.
 Data: <&#200;=m&#162;@           > C8 3D 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000240A26D22C0, 16 bytes long.
 Data: <&#160;=m&#162;@           > A0 3D 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000240A26D24A0, 16 bytes long.
 Data: <x=m&#162;@           > 78 3D 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000240A26D25E0, 16 bytes long.
 Data: <P=m&#162;@           > 50 3D 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000240A26D2270, 16 bytes long.
 Data: <(=m&#162;@           > 28 3D 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000240A26D19B0, 16 bytes long.
 Data: < =m&#162;@           > 00 3D 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000240A26D1CD0, 16 bytes long.
 Data: <@&#214;l&#162;@           > 40 D6 6C A2 40 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000240A26CD640, 40 bytes long.
 Data: <&#208; m&#162;@   &#192; 1&#164;@   > D0 1C 6D A2 40 02 00 00 C0 0B 31 A4 40 02 00 00 
{264} normal block at 0x00000240A26D2810, 16 bytes long.
 Data: <&#224;<m&#162;@           > E0 3C 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000240A26D1960, 16 bytes long.
 Data: <&#184;<m&#162;@           > B8 3C 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000240A26CB860, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000240A26D2630, 16 bytes long.
 Data: < <m&#162;@           > 90 3C 6D A2 40 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000240A26D3C90, 992 bytes long.
 Data: <0&m&#162;@   `&#184;l&#162;@   > 30 26 6D A2 40 02 00 00 60 B8 6C A2 40 02 00 00 
{96} normal block at 0x00000240A26CBBC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000240A26C7660, 16 bytes long.
 Data: <p&#216;l&#162;@           > 70 D8 6C A2 40 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000240A26CD870, 40 bytes long.
 Data: <`vl&#162;@   &#192;&#187;l&#162;@   > 60 76 6C A2 40 02 00 00 C0 BB 6C A2 40 02 00 00 
{73} normal block at 0x00000240A26C7390, 16 bytes long.
 Data: < &#234;&#210;&#150;&#246;           > 80 EA D2 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000240A26C6AD0, 16 bytes long.
 Data: <@&#233;&#210;&#150;&#246;           > 40 E9 D2 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000240A26C7700, 16 bytes long.
 Data: <&#248;W&#207;&#150;&#246;           > F8 57 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000240A26C6A80, 16 bytes long.
 Data: <&#216;W&#207;&#150;&#246;           > D8 57 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000240A26C7750, 16 bytes long.
 Data: <P &#207;&#150;&#246;           > 50 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000240A26C7980, 16 bytes long.
 Data: <0 &#207;&#150;&#246;           > 30 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000240A26C6FD0, 16 bytes long.
 Data: <&#224; &#207;&#150;&#246;           > E0 02 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000240A26C7340, 16 bytes long.
 Data: <  &#207;&#150;&#246;           > 10 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000240A26C72A0, 16 bytes long.
 Data: <p &#207;&#150;&#246;           > 70 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000240A26C7520, 16 bytes long.
 Data: < &#192;&#205;&#150;&#246;           > 18 C0 CD 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra