Task 38688916

Name test_661-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND9669_0
Workunit 31630210
Created 28 Oct 2026, 16:57:41 UTC
Sent 28 Oct 2026, 16:57:42 UTC
Report deadline 2 Nov 2026, 16:57:42 UTC
Received 28 Oct 2026, 17:25:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627872
Run time 26 min 48 sec
CPU time 24 min 7 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 45,115.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.82 MB
Peak swap size 6.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:58:48 (51264): wrapper (7.9.26016): starting
17:58:48 (51264): 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
17:58:49 (51264): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:58:49 (51264): 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\8\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\8\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
18:24:35 (51264): C:/Windows/system32/cmd.exe exited; CPU time 1447.750000
18:24:35 (51264): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 34800779 bytes.
Dumping objects ->
{3835263} normal block at 0x00000200BEA1B5B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835252} normal block at 0x00000200BEA1B150, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x00000200BEA1B310, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835230} normal block at 0x00000200BCD52FF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x00000200BCD52F80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835188} normal block at 0x00000200BE9BC080, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x00000200BCD793C0, 180 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) : {3835174} normal block at 0x00000200BCD4E7F0, 8 bytes long.
 Data: <  &#208;&#188;    > 00 00 D0 BC 00 02 00 00 
{3834566} normal block at 0x00000200BCD79A50, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000200BCD4E3E0, 8 bytes long.
 Data: <0&#159; &#190;    > 30 9F A1 BE 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000200BCD45F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000200BCD47370, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000200BCD53EE0, 16 bytes long.
 Data: < J&#213;&#188;            > 88 4A D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000200BCD53A30, 16 bytes long.
 Data: <`J&#213;&#188;            > 60 4A D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000200BCD4F210, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000200BCD53440, 16 bytes long.
 Data: <8J&#213;&#188;            > 38 4A D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000200BCD53C60, 16 bytes long.
 Data: < J&#213;&#188;            > 10 4A D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000200BCD53B20, 16 bytes long.
 Data: <&#232;I&#213;&#188;            > E8 49 D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000200BCD538A0, 16 bytes long.
 Data: <&#192;I&#213;&#188;            > C0 49 D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000200BCD531B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000200BCD53E90, 16 bytes long.
 Data: < &#164;&#212;&#188;            > 18 A4 D4 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000200BCD4ECD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000200BCD53D50, 16 bytes long.
 Data: <&#240;&#163;&#212;&#188;            > F0 A3 D4 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000200BCD53990, 16 bytes long.
 Data: <&#200;&#163;&#212;&#188;            > C8 A3 D4 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000200BCD53D00, 16 bytes long.
 Data: <&#160;&#163;&#212;&#188;            > A0 A3 D4 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000200BCD54070, 16 bytes long.
 Data: <x&#163;&#212;&#188;            > 78 A3 D4 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000200BCD53670, 16 bytes long.
 Data: <P&#163;&#212;&#188;            > 50 A3 D4 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000200BCD53AD0, 16 bytes long.
 Data: <(&#163;&#212;&#188;            > 28 A3 D4 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000200BCD4F030, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000200BCD539E0, 16 bytes long.
 Data: < &#163;&#212;&#188;            > 00 A3 D4 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000200BCD4A300, 320 bytes long.
 Data: <&#224;9&#213;&#188;    0&#240;&#212;&#188;    > E0 39 D5 BC 00 02 00 00 30 F0 D4 BC 00 02 00 00 
{277} normal block at 0x00000200BCD53580, 16 bytes long.
 Data: <&#160;I&#213;&#188;            > A0 49 D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000200BCD541B0, 16 bytes long.
 Data: <xI&#213;&#188;            > 78 49 D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000200BCD4FB70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000200BCD536C0, 16 bytes long.
 Data: <PI&#213;&#188;            > 50 49 D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000200BCD4F390, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000200BCD538F0, 16 bytes long.
 Data: < H&#213;&#188;            > 98 48 D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000200BCD53850, 16 bytes long.
 Data: <pH&#213;&#188;            > 70 48 D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000200BCD53E40, 16 bytes long.
 Data: <HH&#213;&#188;            > 48 48 D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000200BCD54110, 16 bytes long.
 Data: < H&#213;&#188;            > 20 48 D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000200BCD53800, 16 bytes long.
 Data: <&#248;G&#213;&#188;            > F8 47 D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000200BCD53760, 16 bytes long.
 Data: <&#208;G&#213;&#188;            > D0 47 D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000200BCD53DF0, 16 bytes long.
 Data: <p,&#213;&#188;            > 70 2C D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000200BCD52C70, 40 bytes long.
 Data: <&#240;=&#213;&#188;     &#192;&#155;&#190;    > F0 3D D5 BC 00 02 00 00 80 C0 9B BE 00 02 00 00 
{263} normal block at 0x00000200BCD537B0, 16 bytes long.
 Data: <&#176;G&#213;&#188;            > B0 47 D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000200BCD53FD0, 16 bytes long.
 Data: < G&#213;&#188;            > 88 47 D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000200BCD4EF70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000200BCD534E0, 16 bytes long.
 Data: <`G&#213;&#188;            > 60 47 D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000200BCD54760, 992 bytes long.
 Data: <&#224;4&#213;&#188;    p&#239;&#212;&#188;    > E0 34 D5 BC 00 02 00 00 70 EF D4 BC 00 02 00 00 
{95} normal block at 0x00000200BCD4F0F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000200BCD4E8E0, 16 bytes long.
 Data: <&#224;,&#213;&#188;            > E0 2C D5 BC 00 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000200BCD52CE0, 40 bytes long.
 Data: <&#224;&#232;&#212;&#188;    &#240;&#240;&#212;&#188;    > E0 E8 D4 BC 00 02 00 00 F0 F0 D4 BC 00 02 00 00 
{72} normal block at 0x00000200BCD4E750, 16 bytes long.
 Data: < &#234;&#200;&#210;&#247;           > 80 EA C8 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000200BCD4E9D0, 16 bytes long.
 Data: <@&#233;&#200;&#210;&#247;           > 40 E9 C8 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000200BCD4E390, 16 bytes long.
 Data: <&#248;W&#197;&#210;&#247;           > F8 57 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000200BCD4EBB0, 16 bytes long.
 Data: <&#216;W&#197;&#210;&#247;           > D8 57 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000200BCD4E480, 16 bytes long.
 Data: <P &#197;&#210;&#247;           > 50 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000200BCD4DF30, 16 bytes long.
 Data: <0 &#197;&#210;&#247;           > 30 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000200BCD4E340, 16 bytes long.
 Data: <&#224; &#197;&#210;&#247;           > E0 02 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000200BCD4E570, 16 bytes long.
 Data: <  &#197;&#210;&#247;           > 10 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000200BCD4E250, 16 bytes long.
 Data: <p &#197;&#210;&#247;           > 70 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000200BCD4E7A0, 16 bytes long.
 Data: < &#192;&#195;&#210;&#247;           > 18 C0 C3 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra