Task 38683583

Name test_798-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND8848_0
Workunit 31625137
Created 27 Oct 2026, 12:25:15 UTC
Sent 27 Oct 2026, 12:25:17 UTC
Report deadline 1 Nov 2026, 12:25:17 UTC
Received 27 Oct 2026, 13:00:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648841
Run time 17 min 26 sec
CPU time 16 min 33 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 58,709.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 763.33 MB
Peak swap size 13.05 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:42:49 (46408): wrapper (7.9.26016): starting
13:42:49 (46408): 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
13:42:50 (46408): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:42:50 (46408): 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\23\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\23\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
13:59:33 (46408): C:/Windows/system32/cmd.exe exited; CPU time 993.109375
13:59:33 (46408): 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: 24587943 bytes.
Dumping objects ->
{3835552} normal block at 0x00000218910AC7B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x00000218910ACC80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x000002188F2E4BA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x000002188F2E4CF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000002188F2E4B30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x00000218910F7C80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000002189110EDE0, 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) : {3835463} normal block at 0x000002188F2DEDD0, 8 bytes long.
 Data: <  &     > 00 00 26 8F 18 02 00 00 
{3834688} normal block at 0x000002189110E910, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002188F2DEC40, 8 bytes long.
 Data: <&#208;M &#145;    > D0 4D 15 91 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002188F2E0C60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002188F2D6C60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002188F2E60F0, 16 bytes long.
 Data: <&#248;g.             > F8 67 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002188F2E60A0, 16 bytes long.
 Data: <&#208;g.             > D0 67 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002188F2DF9D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002188F2E6000, 16 bytes long.
 Data: <&#168;g.             > A8 67 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002188F2E5650, 16 bytes long.
 Data: < g.             > 80 67 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002188F2E5FB0, 16 bytes long.
 Data: <Xg.             > 58 67 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002188F2E5E70, 16 bytes long.
 Data: <0g.             > 30 67 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002188F2E4E40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002188F2E5D80, 16 bytes long.
 Data: <X&#234;,             > 58 EA 2C 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002188F2E06F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002188F2E56F0, 16 bytes long.
 Data: <0&#234;,             > 30 EA 2C 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002188F2E5C90, 16 bytes long.
 Data: < &#234;,             > 08 EA 2C 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002188F2E57E0, 16 bytes long.
 Data: <&#224;&#233;,             > E0 E9 2C 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002188F2E5F60, 16 bytes long.
 Data: <&#184;&#233;,             > B8 E9 2C 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002188F2E5F10, 16 bytes long.
 Data: < &#233;,             > 90 E9 2C 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002188F2E5BA0, 16 bytes long.
 Data: <h&#233;,             > 68 E9 2C 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002188F2E0390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002188F2E5AB0, 16 bytes long.
 Data: <@&#233;,             > 40 E9 2C 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002188F2CE940, 320 bytes long.
 Data: <&#176;Z.       .     > B0 5A 2E 8F 18 02 00 00 90 03 2E 8F 18 02 00 00 
{277} normal block at 0x000002188F2E5790, 16 bytes long.
 Data: < g.             > 10 67 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002188F2E5A60, 16 bytes long.
 Data: <&#232;f.             > E8 66 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002188F2DFE50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002188F2E5DD0, 16 bytes long.
 Data: <&#192;f.             > C0 66 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002188F2E08D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002188F2E59C0, 16 bytes long.
 Data: < f.             > 08 66 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002188F2E5D30, 16 bytes long.
 Data: <&#224;e.             > E0 65 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002188F2E5CE0, 16 bytes long.
 Data: <&#184;e.             > B8 65 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002188F2E5C40, 16 bytes long.
 Data: < e.             > 90 65 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002188F2E5A10, 16 bytes long.
 Data: <he.             > 68 65 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002188F2E6460, 16 bytes long.
 Data: <@e.             > 40 65 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002188F2E5B00, 16 bytes long.
 Data: <`M.             > 60 4D 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002188F2E4D60, 40 bytes long.
 Data: < [.      | &#145;    > 00 5B 2E 8F 18 02 00 00 80 7C 0F 91 18 02 00 00 
{263} normal block at 0x000002188F2E5EC0, 16 bytes long.
 Data: < e.             > 20 65 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002188F2E5B50, 16 bytes long.
 Data: <&#248;d.             > F8 64 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002188F2E0150, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002188F2E5BF0, 16 bytes long.
 Data: <&#208;d.             > D0 64 2E 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002188F2E64D0, 992 bytes long.
 Data: <&#240;[.     P .     > F0 5B 2E 8F 18 02 00 00 50 01 2E 8F 18 02 00 00 
{95} normal block at 0x000002188F2E0630, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002188F2DEB00, 16 bytes long.
 Data: <  -             > 90 9D 2D 8F 18 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002188F2D9D90, 40 bytes long.
 Data: < &#235;-     0 .     > 00 EB 2D 8F 18 02 00 00 30 06 2E 8F 18 02 00 00 
{72} normal block at 0x000002188F2DEAB0, 16 bytes long.
 Data: < &#234;&#161;&#241;&#247;           > 80 EA A1 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002188F2DF4B0, 16 bytes long.
 Data: <@&#233;&#161;&#241;&#247;           > 40 E9 A1 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002188F2DEE70, 16 bytes long.
 Data: <&#248;W&#158;&#241;&#247;           > F8 57 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002188F2DF550, 16 bytes long.
 Data: <&#216;W&#158;&#241;&#247;           > D8 57 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002188F2DEBF0, 16 bytes long.
 Data: <P &#158;&#241;&#247;           > 50 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002188F2DED80, 16 bytes long.
 Data: <0 &#158;&#241;&#247;           > 30 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002188F2DEA60, 16 bytes long.
 Data: <&#224; &#158;&#241;&#247;           > E0 02 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002188F2DF5F0, 16 bytes long.
 Data: <  &#158;&#241;&#247;           > 10 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002188F2DEBA0, 16 bytes long.
 Data: <p &#158;&#241;&#247;           > 70 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002188F2DF280, 16 bytes long.
 Data: < &#192;&#156;&#241;&#247;           > 18 C0 9C F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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