Task 38649915

Name test_396-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND6709_2
Workunit 31594049
Created 23 Oct 2026, 22:20:35 UTC
Sent 23 Oct 2026, 22:36:34 UTC
Report deadline 28 Oct 2026, 22:36:34 UTC
Received 23 Oct 2026, 23:18:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 585156
Run time 36 min 2 sec
CPU time 33 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 43,943.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.69 MB
Peak swap size 7.01 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:41:53 (9604): wrapper (7.9.26016): starting
00:41:53 (9604): 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
00:41:55 (9604): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:41:55 (9604): 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\4\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\4\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
01:16:56 (9604): C:/Windows/system32/cmd.exe exited; CPU time 2039.562500
01:16:56 (9604): 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: 48215883 bytes.
Dumping objects ->
{3835244} normal block at 0x0000020CDA076F20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000020CDA076510, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000020CDA077310, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835211} normal block at 0x0000020CDA077000, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x0000020CDA076C10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835169} normal block at 0x0000020CDA0780A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000020CDBBCDAB0, 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) : {3835155} normal block at 0x0000020CDA047470, 8 bytes long.
 Data: <  &#254;&#217;    > 00 00 FE D9 0C 02 00 00 
{3834549} normal block at 0x0000020CDBBCE500, 102 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 0x0000020CDA047790, 8 bytes long.
 Data: <Pr&#192;&#219;    > 50 72 C0 DB 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000020CDA051D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020CDA0360C0, 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 0x0000020CDA0530C0, 16 bytes long.
 Data: <HC &#218;            > 48 43 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020CDA053070, 16 bytes long.
 Data: < C &#218;            > 20 43 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020CDA04BFE0, 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 0x0000020CDA052F80, 16 bytes long.
 Data: <&#248;B &#218;            > F8 42 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020CDA053200, 16 bytes long.
 Data: <&#208;B &#218;            > D0 42 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020CDA053430, 16 bytes long.
 Data: <&#168;B &#218;            > A8 42 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020CDA0534D0, 16 bytes long.
 Data: < B &#218;            > 80 42 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020CDA04DF80, 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 0x0000020CDA053110, 16 bytes long.
 Data: <&#184;&#216; &#218;            > B8 D8 04 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020CDA04BF80, 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 0x0000020CDA052EE0, 16 bytes long.
 Data: < &#216; &#218;            > 90 D8 04 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020CDA052E90, 16 bytes long.
 Data: <h&#216; &#218;            > 68 D8 04 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020CDA052E40, 16 bytes long.
 Data: <@&#216; &#218;            > 40 D8 04 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020CDA052C60, 16 bytes long.
 Data: < &#216; &#218;            > 18 D8 04 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020CDA052FD0, 16 bytes long.
 Data: <&#240;&#215; &#218;            > F0 D7 04 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020CDA0539D0, 16 bytes long.
 Data: <&#200;&#215; &#218;            > C8 D7 04 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020CDA04C460, 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 0x0000020CDA0532A0, 16 bytes long.
 Data: <&#160;&#215; &#218;            > A0 D7 04 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020CDA04D7A0, 320 bytes long.
 Data: <&#160;2 &#218;    `&#196; &#218;    > A0 32 05 DA 0C 02 00 00 60 C4 04 DA 0C 02 00 00 
{278} normal block at 0x0000020CDA053980, 16 bytes long.
 Data: <`B &#218;            > 60 42 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020CDA053B60, 16 bytes long.
 Data: <8B &#218;            > 38 42 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020CDA04C400, 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 0x0000020CDA053AC0, 16 bytes long.
 Data: < B &#218;            > 10 42 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020CDA04C280, 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 0x0000020CDA053930, 16 bytes long.
 Data: <XA &#218;            > 58 41 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020CDA0538E0, 16 bytes long.
 Data: <0A &#218;            > 30 41 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020CDA053840, 16 bytes long.
 Data: < A &#218;            > 08 41 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020CDA052F30, 16 bytes long.
 Data: <&#224;@ &#218;            > E0 40 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020CDA0537A0, 16 bytes long.
 Data: <&#184;@ &#218;            > B8 40 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020CDA053B10, 16 bytes long.
 Data: < @ &#218;            > 90 40 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020CDA053750, 16 bytes long.
 Data: < &#223; &#218;            > 10 DF 04 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020CDA04DF10, 40 bytes long.
 Data: <P7 &#218;    &#160;  &#218;    > 50 37 05 DA 0C 02 00 00 A0 80 07 DA 0C 02 00 00 
{264} normal block at 0x0000020CDA052DF0, 16 bytes long.
 Data: <p@ &#218;            > 70 40 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020CDA053660, 16 bytes long.
 Data: <H@ &#218;            > 48 40 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020CDA04C1C0, 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 0x0000020CDA053A20, 16 bytes long.
 Data: < @ &#218;            > 20 40 05 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020CDA054020, 992 bytes long.
 Data: < : &#218;    &#192;&#193; &#218;    > 20 3A 05 DA 0C 02 00 00 C0 C1 04 DA 0C 02 00 00 
{96} normal block at 0x0000020CDA04BEC0, 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 0x0000020CDA047830, 16 bytes long.
 Data: <P&#221; &#218;            > 50 DD 04 DA 0C 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000020CDA04DD50, 40 bytes long.
 Data: <0x &#218;    &#192;&#190; &#218;    > 30 78 04 DA 0C 02 00 00 C0 BE 04 DA 0C 02 00 00 
{73} normal block at 0x0000020CDA046E30, 16 bytes long.
 Data: < &#234;9c&#246;           > 80 EA 39 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020CDA047A60, 16 bytes long.
 Data: <@&#233;9c&#246;           > 40 E9 39 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020CDA046D40, 16 bytes long.
 Data: <&#248;W6c&#246;           > F8 57 36 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020CDA046DE0, 16 bytes long.
 Data: <&#216;W6c&#246;           > D8 57 36 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020CDA047560, 16 bytes long.
 Data: <P 6c&#246;           > 50 04 36 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020CDA046CF0, 16 bytes long.
 Data: <0 6c&#246;           > 30 04 36 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020CDA047740, 16 bytes long.
 Data: <&#224; 6c&#246;           > E0 02 36 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020CDA046FC0, 16 bytes long.
 Data: <  6c&#246;           > 10 04 36 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020CDA046ED0, 16 bytes long.
 Data: <p 6c&#246;           > 70 04 36 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020CDA0474C0, 16 bytes long.
 Data: < &#192;4c&#246;           > 18 C0 34 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra