Task 38676841

Name test_832-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND9666_0
Workunit 31618735
Created 26 Oct 2026, 12:30:41 UTC
Sent 26 Oct 2026, 12:30:48 UTC
Report deadline 31 Oct 2026, 12:30:48 UTC
Received 26 Oct 2026, 14:22:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654844
Run time 34 min 26 sec
CPU time 30 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 646.91 MB
Peak swap size 2.39 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:47:10 (8644): wrapper (7.9.26016): starting
15:47:10 (8644): 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
15:47:12 (8644): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:47:12 (8644): 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:\ProgramData\BOINC\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:\ProgramData\BOINC\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
16:19:55 (8644): C:/Windows/system32/cmd.exe exited; CPU time 1845.156250
16:19:55 (8644): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 23102291 bytes.
Dumping objects ->
{3835451} normal block at 0x000002BCE6CF5B10, 48 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x000002BCE6CF62F0, 48 bytes long.
 Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835429} normal block at 0x000002BCE6CF61A0, 48 bytes long.
 Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835418} normal block at 0x000002BCE6CF58E0, 48 bytes long.
 Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835407} normal block at 0x000002BCE6CF56B0, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835376} normal block at 0x000002BCE8731F90, 64 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835365} normal block at 0x000002BCE6CF8970, 160 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) : {3835362} normal block at 0x000002BCE6CC6820, 8 bytes long.
 Data: <  &#133;&#232;&#188;   > 00 00 85 E8 BC 02 00 00 
{3834641} normal block at 0x000002BCE6CF8CF0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002BCE6CC63C0, 8 bytes long.
 Data: <&#192;"y&#232;&#188;   > C0 22 79 E8 BC 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002BCE6CCFD50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BCE6CB5AE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002BCE6CD0B60, 16 bytes long.
 Data: < 4&#205;&#230;&#188;           > 08 34 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BCE6CD18D0, 16 bytes long.
 Data: <&#224;3&#205;&#230;&#188;           > E0 33 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BCE6CCCE00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002BCE6CD0D90, 16 bytes long.
 Data: <&#184;3&#205;&#230;&#188;           > B8 33 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BCE6CD16A0, 16 bytes long.
 Data: < 3&#205;&#230;&#188;           > 90 33 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BCE6CD1740, 16 bytes long.
 Data: <h3&#205;&#230;&#188;           > 68 33 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BCE6CD1830, 16 bytes long.
 Data: <@3&#205;&#230;&#188;           > 40 33 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BCE6CCB100, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002BCE6CD0E80, 16 bytes long.
 Data: <xZ&#203;&#230;&#188;           > 78 5A CB E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BCE6CCC380, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002BCE6CD1600, 16 bytes long.
 Data: <PZ&#203;&#230;&#188;           > 50 5A CB E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BCE6CD1560, 16 bytes long.
 Data: <(Z&#203;&#230;&#188;           > 28 5A CB E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BCE6CD17E0, 16 bytes long.
 Data: < Z&#203;&#230;&#188;           > 00 5A CB E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BCE6CD1880, 16 bytes long.
 Data: <&#216;Y&#203;&#230;&#188;           > D8 59 CB E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BCE6CD1010, 16 bytes long.
 Data: <&#176;Y&#203;&#230;&#188;           > B0 59 CB E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BCE6CD1510, 16 bytes long.
 Data: < Y&#203;&#230;&#188;           > 88 59 CB E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BCE6CCCA40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002BCE6CD14C0, 16 bytes long.
 Data: <`Y&#203;&#230;&#188;           > 60 59 CB E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BCE6CB5960, 320 bytes long.
 Data: <&#192; &#205;&#230;&#188;   @&#202;&#204;&#230;&#188;   > C0 14 CD E6 BC 02 00 00 40 CA CC E6 BC 02 00 00 
{268} normal block at 0x000002BCE6CD0C50, 16 bytes long.
 Data: < 3&#205;&#230;&#188;           > 20 33 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BCE6CD16F0, 16 bytes long.
 Data: <&#248;2&#205;&#230;&#188;           > F8 32 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BCE6CCC320, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002BCE6CD1100, 16 bytes long.
 Data: <&#208;2&#205;&#230;&#188;           > D0 32 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BCE6CCC8C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002BCE6CD1470, 16 bytes long.
 Data: < 2&#205;&#230;&#188;           > 18 32 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BCE6CD0CA0, 16 bytes long.
 Data: <&#240;1&#205;&#230;&#188;           > F0 31 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BCE6CD1A60, 16 bytes long.
 Data: <&#200;1&#205;&#230;&#188;           > C8 31 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BCE6CD15B0, 16 bytes long.
 Data: <&#160;1&#205;&#230;&#188;           > A0 31 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BCE6CD19C0, 16 bytes long.
 Data: <x1&#205;&#230;&#188;           > 78 31 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BCE6CD0D40, 16 bytes long.
 Data: <P1&#205;&#230;&#188;           > 50 31 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002BCE6CD1330, 16 bytes long.
 Data: <&#208;&#181;&#204;&#230;&#188;           > D0 B5 CC E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002BCE6CCB5D0, 40 bytes long.
 Data: <0 &#205;&#230;&#188;     s&#232;&#188;   > 30 13 CD E6 BC 02 00 00 90 1F 73 E8 BC 02 00 00 
{254} normal block at 0x000002BCE6CD0F20, 16 bytes long.
 Data: <01&#205;&#230;&#188;           > 30 31 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002BCE6CD0FC0, 16 bytes long.
 Data: < 1&#205;&#230;&#188;           > 08 31 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002BCE6CCCB00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002BCE6CD1420, 16 bytes long.
 Data: <&#224;0&#205;&#230;&#188;           > E0 30 CD E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002BCE6CD30E0, 992 bytes long.
 Data: <  &#205;&#230;&#188;    &#203;&#204;&#230;&#188;   > 20 14 CD E6 BC 02 00 00 00 CB CC E6 BC 02 00 00 
{86} normal block at 0x000002BCE6CCC260, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002BCE6CC6E60, 16 bytes long.
 Data: <&#176;&#175;&#204;&#230;&#188;           > B0 AF CC E6 BC 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002BCE6CCAFB0, 40 bytes long.
 Data: <`n&#204;&#230;&#188;   `&#194;&#204;&#230;&#188;   > 60 6E CC E6 BC 02 00 00 60 C2 CC E6 BC 02 00 00 
{63} normal block at 0x000002BCE6CC65F0, 16 bytes long.
 Data: < &#234;"&#209;&#246;           > 80 EA 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BCE6CC6AF0, 16 bytes long.
 Data: <@&#233;"&#209;&#246;           > 40 E9 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BCE6CC6AA0, 16 bytes long.
 Data: <&#248;W &#209;&#246;           > F8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BCE6CC65A0, 16 bytes long.
 Data: <&#216;W &#209;&#246;           > D8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002BCE6CC6780, 16 bytes long.
 Data: <P  &#209;&#246;           > 50 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002BCE6CC6730, 16 bytes long.
 Data: <0  &#209;&#246;           > 30 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002BCE6CC6A50, 16 bytes long.
 Data: <&#224;  &#209;&#246;           > E0 02 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002BCE6CC7040, 16 bytes long.
 Data: <   &#209;&#246;           > 10 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002BCE6CC6550, 16 bytes long.
 Data: <p  &#209;&#246;           > 70 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002BCE6CC6A00, 16 bytes long.
 Data: < &#192; &#209;&#246;           > 18 C0 1D D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra