Task 38679984

Name test_230-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND8756_1
Workunit 31621254
Created 26 Oct 2026, 22:26:05 UTC
Sent 26 Oct 2026, 22:26:07 UTC
Report deadline 31 Oct 2026, 22:26:07 UTC
Received 27 Oct 2026, 14:03:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615074
Run time 1 hours 39 min 20 sec
CPU time 1 hours 36 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,856.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.18 MB
Peak swap size 11.28 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:24:57 (1408): wrapper (7.9.26016): starting
13:24:57 (1408): 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
13:24:59 (1408): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:24:59 (1408): 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\21\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\21\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: Exiting with failure status due to previous errors
15:03:20 (1408): C:/Windows/system32/cmd.exe exited; CPU time 5764.734375
15:03:20 (1408): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 73066953 bytes.
Dumping objects ->
{3839939} normal block at 0x000001C5A8EF6BD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3839928} normal block at 0x000001C5A8EF6C40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3839917} normal block at 0x000001C5A8EF6EE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3839906} normal block at 0x000001C5A8EF65B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3839895} normal block at 0x000001C5A8EF64D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3839864} normal block at 0x000001C5AAB54860, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3839851} normal block at 0x000001C5A8EC8380, 8 bytes long.
 Data: <  &#225;&#168;&#197;   > 00 00 E1 A8 C5 01 00 00 
{3838668} normal block at 0x000001C5A8EC8C40, 8 bytes long.
 Data: <&#240;#&#190;&#170;&#197;   > F0 23 BE AA C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001C5A8ED1C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C5A8EBD820, 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 0x000001C5A8ED2B50, 16 bytes long.
 Data: <&#168;>&#237;&#168;&#197;           > A8 3E ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C5A8ED3280, 16 bytes long.
 Data: < >&#237;&#168;&#197;           > 80 3E ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C5A8ECEB10, 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 0x000001C5A8ED2E70, 16 bytes long.
 Data: <X>&#237;&#168;&#197;           > 58 3E ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C5A8ED2D80, 16 bytes long.
 Data: <0>&#237;&#168;&#197;           > 30 3E ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C5A8ED2A60, 16 bytes long.
 Data: < >&#237;&#168;&#197;           > 08 3E ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C5A8ED3230, 16 bytes long.
 Data: <&#224;=&#237;&#168;&#197;           > E0 3D ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C5A8ECCC20, 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 0x000001C5A8ED2B00, 16 bytes long.
 Data: < \&#235;&#168;&#197;           > 08 5C EB A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C5A8ECE9F0, 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 0x000001C5A8ED31E0, 16 bytes long.
 Data: <&#224;[&#235;&#168;&#197;           > E0 5B EB A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C5A8ED3050, 16 bytes long.
 Data: <&#184;[&#235;&#168;&#197;           > B8 5B EB A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C5A8ED3910, 16 bytes long.
 Data: < [&#235;&#168;&#197;           > 90 5B EB A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C5A8ED38C0, 16 bytes long.
 Data: <h[&#235;&#168;&#197;           > 68 5B EB A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C5A8ED2CE0, 16 bytes long.
 Data: <@[&#235;&#168;&#197;           > 40 5B EB A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C5A8ED2F60, 16 bytes long.
 Data: < [&#235;&#168;&#197;           > 18 5B EB A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C5A8ECE390, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{272} normal block at 0x000001C5A8ED3820, 16 bytes long.
 Data: <&#240;Z&#235;&#168;&#197;           > F0 5A EB A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C5A8EB5AF0, 320 bytes long.
 Data: < 8&#237;&#168;&#197;    &#227;&#236;&#168;&#197;   > 20 38 ED A8 C5 01 00 00 90 E3 EC A8 C5 01 00 00 
{270} normal block at 0x000001C5A8ED3190, 16 bytes long.
 Data: <&#192;=&#237;&#168;&#197;           > C0 3D ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C5A8ED30F0, 16 bytes long.
 Data: < =&#237;&#168;&#197;           > 98 3D ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C5A8ECE6F0, 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 0x000001C5A8ED3690, 16 bytes long.
 Data: <p=&#237;&#168;&#197;           > 70 3D ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C5A8ECE090, 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 0x000001C5A8ED3000, 16 bytes long.
 Data: <&#184;<&#237;&#168;&#197;           > B8 3C ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C5A8ED3550, 16 bytes long.
 Data: < <&#237;&#168;&#197;           > 90 3C ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C5A8ED3500, 16 bytes long.
 Data: <h<&#237;&#168;&#197;           > 68 3C ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C5A8ED37D0, 16 bytes long.
 Data: <@<&#237;&#168;&#197;           > 40 3C ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C5A8ED3730, 16 bytes long.
 Data: < <&#237;&#168;&#197;           > 18 3C ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C5A8ED34B0, 16 bytes long.
 Data: <&#240;;&#237;&#168;&#197;           > F0 3B ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C5A8ED2C90, 16 bytes long.
 Data: <&#176;&#203;&#236;&#168;&#197;           > B0 CB EC A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C5A8ECCBB0, 40 bytes long.
 Data: < ,&#237;&#168;&#197;   `H&#181;&#170;&#197;   > 90 2C ED A8 C5 01 00 00 60 48 B5 AA C5 01 00 00 
{256} normal block at 0x000001C5A8ED2FB0, 16 bytes long.
 Data: <&#208;;&#237;&#168;&#197;           > D0 3B ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C5A8ED35A0, 16 bytes long.
 Data: <&#168;;&#237;&#168;&#197;           > A8 3B ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C5A8ECE3F0, 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 0x000001C5A8ED2A10, 16 bytes long.
 Data: < ;&#237;&#168;&#197;           > 80 3B ED A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C5A8ED3B80, 992 bytes long.
 Data: < *&#237;&#168;&#197;   &#240;&#227;&#236;&#168;&#197;   > 10 2A ED A8 C5 01 00 00 F0 E3 EC A8 C5 01 00 00 
{88} normal block at 0x000001C5A8ECE270, 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 0x000001C5A8EC7F20, 16 bytes long.
 Data: <`&#202;&#236;&#168;&#197;           > 60 CA EC A8 C5 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001C5A8ECCA60, 40 bytes long.
 Data: <  &#236;&#168;&#197;   p&#226;&#236;&#168;&#197;   > 20 7F EC A8 C5 01 00 00 70 E2 EC A8 C5 01 00 00 
{65} normal block at 0x000001C5A8EC8600, 16 bytes long.
 Data: < &#234;&#206; &#246;           > 80 EA CE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C5A8EC8B50, 16 bytes long.
 Data: <@&#233;&#206; &#246;           > 40 E9 CE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C5A8EC8B00, 16 bytes long.
 Data: <&#248;W&#203; &#246;           > F8 57 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C5A8EC8AB0, 16 bytes long.
 Data: <&#216;W&#203; &#246;           > D8 57 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C5A8EC8510, 16 bytes long.
 Data: <P &#203; &#246;           > 50 04 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C5A8EC84C0, 16 bytes long.
 Data: <0 &#203; &#246;           > 30 04 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C5A8EC7D40, 16 bytes long.
 Data: <&#224; &#203; &#246;           > E0 02 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C5A8EC85B0, 16 bytes long.
 Data: <  &#203; &#246;           > 10 04 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C5A8EC8A60, 16 bytes long.
 Data: <p &#203; &#246;           > 70 04 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C5A8EC8060, 16 bytes long.
 Data: < &#192;&#201; &#246;           > 18 C0 C9 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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