Task 38679569

Name test_921-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND6715_1
Workunit 31621319
Created 26 Oct 2026, 21:00:01 UTC
Sent 26 Oct 2026, 21:00:09 UTC
Report deadline 31 Oct 2026, 21:00:09 UTC
Received 27 Oct 2026, 3:16:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 1 hours 14 min 22 sec
CPU time 1 hours 11 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,809.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 665.83 MB
Peak swap size 12.87 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:03:45 (13600): wrapper (7.9.26016): starting
03:03:45 (13600): 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
03:03:47 (13600): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:03:47 (13600): 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\24\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\24\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
04:15:27 (13600): C:/Windows/system32/cmd.exe exited; CPU time 4291.203125
04:15:27 (13600): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 56220529 bytes.
Dumping objects ->
{3835251} normal block at 0x00000208A5D413A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000208A5D40DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000208A5D40C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x00000208A5D40AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x00000208A5D408B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x00000208A5E31EA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x00000208A422C760, 145 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) : {3835162} normal block at 0x00000208A41D80F0, 8 bytes long.
 Data: <  &#182;&#165;    > 00 00 B6 A5 08 02 00 00 
{3834552} normal block at 0x00000208A422C1B0, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000208A41D7740, 8 bytes long.
 Data: <P*&#236;&#165;    > 50 2A EC A5 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000208A41E2280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000208A41CD120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000208A41E3590, 16 bytes long.
 Data: <&#184;D &#164;            > B8 44 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000208A41E3540, 16 bytes long.
 Data: < D &#164;            > 90 44 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000208A41DD6A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000208A41E3270, 16 bytes long.
 Data: <hD &#164;            > 68 44 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000208A41E3CC0, 16 bytes long.
 Data: <@D &#164;            > 40 44 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000208A41E39F0, 16 bytes long.
 Data: < D &#164;            > 18 44 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000208A41E3E00, 16 bytes long.
 Data: <&#240;C &#164;            > F0 43 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000208A41DC0E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000208A41E37C0, 16 bytes long.
 Data: <&#216;[ &#164;            > D8 5B 1C A4 08 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000208A41DDE80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000208A41E39A0, 16 bytes long.
 Data: <&#176;[ &#164;            > B0 5B 1C A4 08 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000208A41E3EF0, 16 bytes long.
 Data: < [ &#164;            > 88 5B 1C A4 08 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000208A41E3770, 16 bytes long.
 Data: <`[ &#164;            > 60 5B 1C A4 08 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000208A41E33B0, 16 bytes long.
 Data: <8[ &#164;            > 38 5B 1C A4 08 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000208A41E35E0, 16 bytes long.
 Data: < [ &#164;            > 10 5B 1C A4 08 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000208A41E3310, 16 bytes long.
 Data: <&#232;Z &#164;            > E8 5A 1C A4 08 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000208A41DDFA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000208A41E3860, 16 bytes long.
 Data: <&#192;Z &#164;            > C0 5A 1C A4 08 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000208A41C5AC0, 320 bytes long.
 Data: <`8 &#164;    &#160;&#223; &#164;    > 60 38 1E A4 08 02 00 00 A0 DF 1D A4 08 02 00 00 
{270} normal block at 0x00000208A41E3680, 16 bytes long.
 Data: <&#208;C &#164;            > D0 43 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000208A41E40D0, 16 bytes long.
 Data: <&#168;C &#164;            > A8 43 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000208A41DE0C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000208A41E4080, 16 bytes long.
 Data: < C &#164;            > 80 43 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000208A41DDF40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000208A41E3810, 16 bytes long.
 Data: <&#200;B &#164;            > C8 42 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000208A41E3DB0, 16 bytes long.
 Data: <&#160;B &#164;            > A0 42 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000208A41E3720, 16 bytes long.
 Data: <xB &#164;            > 78 42 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000208A41E38B0, 16 bytes long.
 Data: <PB &#164;            > 50 42 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000208A41E34A0, 16 bytes long.
 Data: <(B &#164;            > 28 42 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000208A41E3BD0, 16 bytes long.
 Data: < B &#164;            > 00 42 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000208A41E36D0, 16 bytes long.
 Data: <P&#193; &#164;            > 50 C1 1D A4 08 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000208A41DC150, 40 bytes long.
 Data: <&#208;6 &#164;    &#160; &#227;&#165;    > D0 36 1E A4 08 02 00 00 A0 1E E3 A5 08 02 00 00 
{256} normal block at 0x00000208A41E3450, 16 bytes long.
 Data: <&#224;A &#164;            > E0 41 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000208A41E3950, 16 bytes long.
 Data: <&#184;A &#164;            > B8 41 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000208A41DDC40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000208A41E32C0, 16 bytes long.
 Data: < A &#164;            > 90 41 1E A4 08 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000208A41E4190, 992 bytes long.
 Data: <&#192;2 &#164;    @&#220; &#164;    > C0 32 1E A4 08 02 00 00 40 DC 1D A4 08 02 00 00 
{88} normal block at 0x00000208A41DE060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000208A41D7920, 16 bytes long.
 Data: <p&#192; &#164;            > 70 C0 1D A4 08 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000208A41DC070, 40 bytes long.
 Data: < y &#164;    `&#224; &#164;    > 20 79 1D A4 08 02 00 00 60 E0 1D A4 08 02 00 00 
{65} normal block at 0x00000208A41D7420, 16 bytes long.
 Data: < &#234;&#244;&#181;&#246;           > 80 EA F4 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000208A41D7B00, 16 bytes long.
 Data: <@&#233;&#244;&#181;&#246;           > 40 E9 F4 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000208A41D7AB0, 16 bytes long.
 Data: <&#248;W&#241;&#181;&#246;           > F8 57 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000208A41D7C90, 16 bytes long.
 Data: <&#216;W&#241;&#181;&#246;           > D8 57 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000208A41D76A0, 16 bytes long.
 Data: <P &#241;&#181;&#246;           > 50 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000208A41D7600, 16 bytes long.
 Data: <0 &#241;&#181;&#246;           > 30 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000208A41D76F0, 16 bytes long.
 Data: <&#224; &#241;&#181;&#246;           > E0 02 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000208A41D73D0, 16 bytes long.
 Data: <  &#241;&#181;&#246;           > 10 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000208A41D7880, 16 bytes long.
 Data: <p &#241;&#181;&#246;           > 70 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000208A41D7A60, 16 bytes long.
 Data: < &#192;&#239;&#181;&#246;           > 18 C0 EF B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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