Task 38684922

Name test_459-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND4761_0
Workunit 31626421
Created 27 Oct 2026, 18:34:37 UTC
Sent 27 Oct 2026, 18:34:39 UTC
Report deadline 1 Nov 2026, 18:34:39 UTC
Received 27 Oct 2026, 19:57:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629467
Run time 1 hours 19 min 44 sec
CPU time 1 hours 10 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 8,189.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.64 MB
Peak swap size 5.25 GB
Peak disk usage 3.77 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:40:36 (16736): wrapper (7.9.26016): starting
11:40:36 (16736): 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
11:40:40 (16736): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:40:40 (16736): 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\12\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\12\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
12:56:56 (16736): C:/Windows/system32/cmd.exe exited; CPU time 4202.031250
12:56:56 (16736): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 81141373 bytes.
Dumping objects ->
{3835230} normal block at 0x000001E94106CE00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001E93F395440, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001E93F395280, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x000001E93F395210, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001E93F3951A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x000001E9410B6AD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x000001E93F3EDAD0, 141 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) : {3835141} normal block at 0x000001E93F38FC50, 8 bytes long.
 Data: <   ?&#233;   > 00 00 80 3F E9 01 00 00 
{3834541} normal block at 0x000001E93F3ED450, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001E93F38EFD0, 8 bytes long.
 Data: <&#208;T A&#233;   > D0 54 11 41 E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E93F38DC80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E93F386680, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001E93F396D30, 16 bytes long.
 Data: < \9?&#233;           > 98 5C 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E93F396CE0, 16 bytes long.
 Data: <p\9?&#233;           > 70 5C 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E93F390810, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001E93F396330, 16 bytes long.
 Data: <H\9?&#233;           > 48 5C 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E93F395E30, 16 bytes long.
 Data: < \9?&#233;           > 20 5C 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E93F396240, 16 bytes long.
 Data: <&#248;[9?&#233;           > F8 5B 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E93F395ED0, 16 bytes long.
 Data: <&#208;[9?&#233;           > D0 5B 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E93F3950C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001E93F396790, 16 bytes long.
 Data: <&#248;&#245;7?&#233;           > F8 F5 37 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E93F3903F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001E93F396600, 16 bytes long.
 Data: <&#208;&#245;7?&#233;           > D0 F5 37 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E93F396470, 16 bytes long.
 Data: <&#168;&#245;7?&#233;           > A8 F5 37 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E93F396740, 16 bytes long.
 Data: < &#245;7?&#233;           > 80 F5 37 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E93F3963D0, 16 bytes long.
 Data: <X&#245;7?&#233;           > 58 F5 37 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E93F3965B0, 16 bytes long.
 Data: <0&#245;7?&#233;           > 30 F5 37 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E93F396510, 16 bytes long.
 Data: < &#245;7?&#233;           > 08 F5 37 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E93F3908D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001E93F396060, 16 bytes long.
 Data: <&#224;&#244;7?&#233;           > E0 F4 37 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E93F37F4E0, 320 bytes long.
 Data: <``9?&#233;   &#208; 9?&#233;   > 60 60 39 3F E9 01 00 00 D0 08 39 3F E9 01 00 00 
{275} normal block at 0x000001E93F3966A0, 16 bytes long.
 Data: <&#176;[9?&#233;           > B0 5B 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E93F396B50, 16 bytes long.
 Data: < [9?&#233;           > 88 5B 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E93F390690, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001E93F3967E0, 16 bytes long.
 Data: <`[9?&#233;           > 60 5B 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E93F3904B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001E93F396C90, 16 bytes long.
 Data: <&#168;Z9?&#233;           > A8 5A 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E93F396A60, 16 bytes long.
 Data: < Z9?&#233;           > 80 5A 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E93F396830, 16 bytes long.
 Data: <XZ9?&#233;           > 58 5A 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E93F3968D0, 16 bytes long.
 Data: <0Z9?&#233;           > 30 5A 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E93F396380, 16 bytes long.
 Data: < Z9?&#233;           > 08 5A 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E93F38EF80, 16 bytes long.
 Data: <&#224;Y9?&#233;           > E0 59 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E93F38EF30, 16 bytes long.
 Data: <pO9?&#233;           > 70 4F 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E93F394F70, 40 bytes long.
 Data: <0&#239;8?&#233;   &#208;j A&#233;   > 30 EF 38 3F E9 01 00 00 D0 6A 0B 41 E9 01 00 00 
{261} normal block at 0x000001E93F38FCF0, 16 bytes long.
 Data: <&#192;Y9?&#233;           > C0 59 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E93F38F700, 16 bytes long.
 Data: < Y9?&#233;           > 98 59 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E93F390510, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001E93F38FCA0, 16 bytes long.
 Data: <pY9?&#233;           > 70 59 39 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E93F395970, 992 bytes long.
 Data: <&#160;&#252;8?&#233;     9?&#233;   > A0 FC 38 3F E9 01 00 00 10 05 39 3F E9 01 00 00 
{93} normal block at 0x000001E93F390450, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001E93F38F610, 16 bytes long.
 Data: < &#232;7?&#233;           > 90 E8 37 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E93F37E890, 40 bytes long.
 Data: < &#246;8?&#233;   P 9?&#233;   > 10 F6 38 3F E9 01 00 00 50 04 39 3F E9 01 00 00 
{70} normal block at 0x000001E93F38FBB0, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E93F38F340, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E93F38F160, 16 bytes long.
 Data: <&#248;W&#253; &#247;           > F8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E93F38FA70, 16 bytes long.
 Data: <&#216;W&#253; &#247;           > D8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E93F38F5C0, 16 bytes long.
 Data: <P &#253; &#247;           > 50 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E93F38EEE0, 16 bytes long.
 Data: <0 &#253; &#247;           > 30 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E93F38FB60, 16 bytes long.
 Data: <&#224; &#253; &#247;           > E0 02 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E93F38F070, 16 bytes long.
 Data: <  &#253; &#247;           > 10 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E93F38FB10, 16 bytes long.
 Data: <p &#253; &#247;           > 70 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E93F38F520, 16 bytes long.
 Data: < &#192;&#251; &#247;           > 18 C0 FB 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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