Task 38687249

Name test_644-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND2666_0
Workunit 31628643
Created 28 Oct 2026, 6:46:32 UTC
Sent 28 Oct 2026, 6:46:37 UTC
Report deadline 2 Nov 2026, 6:46:37 UTC
Received 28 Oct 2026, 7:45:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615074
Run time 58 min 23 sec
CPU time 56 min 6 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 700.57 MB
Peak swap size 11.29 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:49:07 (17392): wrapper (7.9.26016): starting
07:49:07 (17392): 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
07:49:09 (17392): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:49:09 (17392): 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\28\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\28\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
08:45:20 (17392): C:/Windows/system32/cmd.exe exited; CPU time 3366.265625
08:45:20 (17392): 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: 46008513 bytes.
Dumping objects ->
{3835220} normal block at 0x0000018D04DE5EA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000018D04DE57A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x0000018D04DE6300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835187} normal block at 0x0000018D04DE5A40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x0000018D04DE59D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835145} normal block at 0x0000018D06B32150, 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) : {3835132} normal block at 0x0000018D04DB74C0, 8 bytes long.
 Data: <  &#211;     > 00 00 D3 04 8D 01 00 00 
{3833949} normal block at 0x0000018D04DB79C0, 8 bytes long.
 Data: <&#208; &#185;     > D0 0D B9 06 8D 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000018D04DC0D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018D04DA5C70, 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 0x0000018D04DC2450, 16 bytes long.
 Data: <&#248;4&#220;             > F8 34 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018D04DC2220, 16 bytes long.
 Data: <&#208;4&#220;             > D0 34 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018D04DBD870, 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 0x0000018D04DC2B30, 16 bytes long.
 Data: <&#168;4&#220;             > A8 34 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018D04DC28B0, 16 bytes long.
 Data: < 4&#220;             > 80 34 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018D04DC20E0, 16 bytes long.
 Data: <X4&#220;             > 58 34 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018D04DC2720, 16 bytes long.
 Data: <04&#220;             > 30 34 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018D04DBC0F0, 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 0x0000018D04DC2130, 16 bytes long.
 Data: < \&#218;             > 08 5C DA 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018D04DBD810, 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 0x0000018D04DC2BD0, 16 bytes long.
 Data: <&#224;[&#218;             > E0 5B DA 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018D04DC1E10, 16 bytes long.
 Data: <&#184;[&#218;             > B8 5B DA 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018D04DC2090, 16 bytes long.
 Data: < [&#218;             > 90 5B DA 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018D04DC2A40, 16 bytes long.
 Data: <h[&#218;             > 68 5B DA 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018D04DC29F0, 16 bytes long.
 Data: <@[&#218;             > 40 5B DA 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018D04DC2860, 16 bytes long.
 Data: < [&#218;             > 18 5B DA 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018D04DBD570, 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 0x0000018D04DC29A0, 16 bytes long.
 Data: <&#240;Z&#218;             > F0 5A DA 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018D04DA5AF0, 320 bytes long.
 Data: <&#160;)&#220;     p&#213;&#219;     > A0 29 DC 04 8D 01 00 00 70 D5 DB 04 8D 01 00 00 
{270} normal block at 0x0000018D04DC21D0, 16 bytes long.
 Data: < 4&#220;             > 10 34 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018D04DC2B80, 16 bytes long.
 Data: <&#232;3&#220;             > E8 33 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018D04DBD630, 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 0x0000018D04DC2590, 16 bytes long.
 Data: <&#192;3&#220;             > C0 33 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018D04DBD9F0, 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 0x0000018D04DC2400, 16 bytes long.
 Data: < 3&#220;             > 08 33 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018D04DC2360, 16 bytes long.
 Data: <&#224;2&#220;             > E0 32 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018D04DC2C20, 16 bytes long.
 Data: <&#184;2&#220;             > B8 32 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018D04DC2D60, 16 bytes long.
 Data: < 2&#220;             > 90 32 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018D04DC2950, 16 bytes long.
 Data: <h2&#220;             > 68 32 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018D04DC22C0, 16 bytes long.
 Data: <@2&#220;             > 40 32 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018D04DC2AE0, 16 bytes long.
 Data: <&#224;&#196;&#219;             > E0 C4 DB 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018D04DBC4E0, 40 bytes long.
 Data: <&#224;*&#220;     P!&#179;     > E0 2A DC 04 8D 01 00 00 50 21 B3 06 8D 01 00 00 
{256} normal block at 0x0000018D04DC2810, 16 bytes long.
 Data: < 2&#220;             > 20 32 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018D04DC1EB0, 16 bytes long.
 Data: <&#248;1&#220;             > F8 31 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000018D04DBDBD0, 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 0x0000018D04DC2040, 16 bytes long.
 Data: <&#208;1&#220;             > D0 31 DC 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000018D04DC31D0, 992 bytes long.
 Data: <@ &#220;     &#208;&#219;&#219;     > 40 20 DC 04 8D 01 00 00 D0 DB DB 04 8D 01 00 00 
{88} normal block at 0x0000018D04DBD930, 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 0x0000018D04DB7740, 16 bytes long.
 Data: <`&#193;&#219;             > 60 C1 DB 04 8D 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000018D04DBC160, 40 bytes long.
 Data: <@w&#219;     0&#217;&#219;     > 40 77 DB 04 8D 01 00 00 30 D9 DB 04 8D 01 00 00 
{65} normal block at 0x0000018D04DB76F0, 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 0x0000018D04DB71A0, 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 0x0000018D04DB7C90, 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 0x0000018D04DB7B50, 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 0x0000018D04DB7FB0, 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 0x0000018D04DB8050, 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 0x0000018D04DB7BA0, 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 0x0000018D04DB76A0, 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 0x0000018D04DB7F10, 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 0x0000018D04DB7420, 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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