Task 38661956

Name test_906-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND0501_0
Workunit 31605324
Created 24 Oct 2026, 16:35:21 UTC
Sent 24 Oct 2026, 16:46:14 UTC
Report deadline 29 Oct 2026, 16:46:14 UTC
Received 24 Oct 2026, 22:43:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652159
Run time 1 hours 58 min 50 sec
CPU time 1 hours 39 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 53,456.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.84 MB
Peak swap size 7.00 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:48:44 (12204): wrapper (7.9.26016): starting
23:48:44 (12204): 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
23:48:51 (12204): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:48:51 (12204): 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\19\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\19\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
01:42:23 (12204): C:/Windows/system32/cmd.exe exited; CPU time 5944.406250
01:42:23 (12204): 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: 121434139 bytes.
Dumping objects ->
{3835634} normal block at 0x00000207AE2FCD80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835623} normal block at 0x00000207AC6FF590, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835612} normal block at 0x00000207AC6FF520, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835601} normal block at 0x00000207AC6FF4B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835590} normal block at 0x00000207AC6FFA60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835559} normal block at 0x00000207AE348FB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x00000207AE35E840, 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) : {3835545} normal block at 0x00000207AC6FFF50, 8 bytes long.
 Data: <  &#168;&#172;    > 00 00 A8 AC 07 02 00 00 
{3834730} normal block at 0x00000207AE35E8F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000207AC700AE0, 8 bytes long.
 Data: <&#240;&#223;n&#172;    > F0 DF 6E AC 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000207AC6EF730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000207AC6F7410, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000207AC705D70, 16 bytes long.
 Data: <Hgp&#172;            > 48 67 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000207AC7062C0, 16 bytes long.
 Data: < gp&#172;            > 20 67 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000207AC700D70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000207AC705DC0, 16 bytes long.
 Data: <&#248;fp&#172;            > F8 66 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000207AC706130, 16 bytes long.
 Data: <&#208;fp&#172;            > D0 66 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000207AC706220, 16 bytes long.
 Data: <&#168;fp&#172;            > A8 66 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000207AC705780, 16 bytes long.
 Data: < fp&#172;            > 80 66 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000207AC6FF750, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000207AC705500, 16 bytes long.
 Data: <8&#184;n&#172;            > 38 B8 6E AC 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000207AC700EF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000207AC7055A0, 16 bytes long.
 Data: < &#184;n&#172;            > 10 B8 6E AC 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000207AC705460, 16 bytes long.
 Data: <&#232;&#183;n&#172;            > E8 B7 6E AC 07 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000207AC706180, 16 bytes long.
 Data: <&#192;&#183;n&#172;            > C0 B7 6E AC 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000207AC705690, 16 bytes long.
 Data: < &#183;n&#172;            > 98 B7 6E AC 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000207AC7058C0, 16 bytes long.
 Data: <p&#183;n&#172;            > 70 B7 6E AC 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000207AC705640, 16 bytes long.
 Data: <H&#183;n&#172;            > 48 B7 6E AC 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000207AC700E90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000207AC7061D0, 16 bytes long.
 Data: < &#183;n&#172;            > 20 B7 6E AC 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000207AC6EB720, 320 bytes long.
 Data: <&#208;ap&#172;      p&#172;    > D0 61 70 AC 07 02 00 00 90 0E 70 AC 07 02 00 00 
{274} normal block at 0x00000207AC7060E0, 16 bytes long.
 Data: <`fp&#172;            > 60 66 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000207AC706040, 16 bytes long.
 Data: <8fp&#172;            > 38 66 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000207AC701070, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000207AC705550, 16 bytes long.
 Data: < fp&#172;            > 10 66 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000207AC7010D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000207AC7059B0, 16 bytes long.
 Data: <Xep&#172;            > 58 65 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000207AC7056E0, 16 bytes long.
 Data: <0ep&#172;            > 30 65 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000207AC7057D0, 16 bytes long.
 Data: < ep&#172;            > 08 65 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000207AC705D20, 16 bytes long.
 Data: <&#224;dp&#172;            > E0 64 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000207AC705FF0, 16 bytes long.
 Data: <&#184;dp&#172;            > B8 64 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000207AC705E10, 16 bytes long.
 Data: < dp&#172;            > 90 64 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000207AC705C80, 16 bytes long.
 Data: <&#160;&#248;o&#172;            > A0 F8 6F AC 07 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000207AC6FF8A0, 40 bytes long.
 Data: < \p&#172;    &#176; 4&#174;    > 80 5C 70 AC 07 02 00 00 B0 8F 34 AE 07 02 00 00 
{260} normal block at 0x00000207AC705C30, 16 bytes long.
 Data: <pdp&#172;            > 70 64 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000207AC705FA0, 16 bytes long.
 Data: <Hdp&#172;            > 48 64 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000207AC701130, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000207AC706090, 16 bytes long.
 Data: < dp&#172;            > 20 64 70 AC 07 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000207AC706420, 992 bytes long.
 Data: < `p&#172;    0 p&#172;    > 90 60 70 AC 07 02 00 00 30 11 70 AC 07 02 00 00 
{92} normal block at 0x00000207AC7018B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000207AC700180, 16 bytes long.
 Data: <p&#232;n&#172;            > 70 E8 6E AC 07 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000207AC6EE870, 40 bytes long.
 Data: <  p&#172;    &#176; p&#172;    > 80 01 70 AC 07 02 00 00 B0 18 70 AC 07 02 00 00 
{69} normal block at 0x00000207AC7000E0, 16 bytes long.
 Data: < &#234;&#134;d&#246;           > 80 EA 86 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000207AC6FFE10, 16 bytes long.
 Data: <@&#233;&#134;d&#246;           > 40 E9 86 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000207AC700090, 16 bytes long.
 Data: <&#248;W&#131;d&#246;           > F8 57 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000207AC7008B0, 16 bytes long.
 Data: <&#216;W&#131;d&#246;           > D8 57 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000207AC700770, 16 bytes long.
 Data: <P &#131;d&#246;           > 50 04 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000207AC700400, 16 bytes long.
 Data: <0 &#131;d&#246;           > 30 04 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000207AC700450, 16 bytes long.
 Data: <&#224; &#131;d&#246;           > E0 02 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000207AC700590, 16 bytes long.
 Data: <  &#131;d&#246;           > 10 04 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000207AC700270, 16 bytes long.
 Data: <p &#131;d&#246;           > 70 04 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000207AC700900, 16 bytes long.
 Data: < &#192; d&#246;           > 18 C0 81 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra