Task 38669090

Name test_879-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND2161_1
Workunit 31595154
Created 25 Oct 2026, 13:36:54 UTC
Sent 25 Oct 2026, 13:37:04 UTC
Report deadline 30 Oct 2026, 13:37:04 UTC
Received 25 Oct 2026, 14:42:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648153
Run time 1 hours 3 min 14 sec
CPU time 55 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.36 MB
Peak swap size 6.86 GB
Peak disk usage 3.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:41:53 (46248): wrapper (7.9.26016): starting
08:41:53 (46248): 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
08:41:57 (46248): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:41:57 (46248): 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\0\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\0\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
09:42:29 (46248): C:/Windows/system32/cmd.exe exited; CPU time 3318.343750
09:42:29 (46248): 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: 93521955 bytes.
Dumping objects ->
{3835249} normal block at 0x000002AE665848C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000002AE66584460, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000002AE66583F20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x000002AE665849A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000002AE66584BD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x000002AE68101550, 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) : {3835161} normal block at 0x000002AE664AC780, 8 bytes long.
 Data: <  &#139;f&#174;   > 00 00 8B 66 AE 02 00 00 
{3833977} normal block at 0x000002AE664AC5F0, 8 bytes long.
 Data: <`f(h&#174;   > 60 66 28 68 AE 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000002AE664B24F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000002AE664A8380, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x000002AE664B8260, 16 bytes long.
 Data: <&#248;&#133;Kf&#174;           > F8 85 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002AE664B7860, 16 bytes long.
 Data: <&#208;&#133;Kf&#174;           > D0 85 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002AE664B0200, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x000002AE664B7A40, 16 bytes long.
 Data: <&#168;&#133;Kf&#174;           > A8 85 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002AE664B7950, 16 bytes long.
 Data: < &#133;Kf&#174;           > 80 85 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002AE664B7E00, 16 bytes long.
 Data: <X&#133;Kf&#174;           > 58 85 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002AE664B7D60, 16 bytes long.
 Data: <0&#133;Kf&#174;           > 30 85 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002AE664B57A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x000002AE664B7CC0, 16 bytes long.
 Data: < &#167;Jf&#174;           > 88 A7 4A 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AE664B0320, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x000002AE664B7AE0, 16 bytes long.
 Data: <`&#167;Jf&#174;           > 60 A7 4A 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AE664B7E50, 16 bytes long.
 Data: <8&#167;Jf&#174;           > 38 A7 4A 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AE664B7A90, 16 bytes long.
 Data: < &#167;Jf&#174;           > 10 A7 4A 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AE664B7C70, 16 bytes long.
 Data: <&#232;&#166;Jf&#174;           > E8 A6 4A 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AE664B7D10, 16 bytes long.
 Data: <&#192;&#166;Jf&#174;           > C0 A6 4A 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AE664B7360, 16 bytes long.
 Data: < &#166;Jf&#174;           > 98 A6 4A 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AE664B01A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x000002AE664B7EA0, 16 bytes long.
 Data: <p&#166;Jf&#174;           > 70 A6 4A 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AE664AA670, 320 bytes long.
 Data: <&#160;~Kf&#174;   &#160; Kf&#174;   > A0 7E 4B 66 AE 02 00 00 A0 01 4B 66 AE 02 00 00 
{284} normal block at 0x000002AE664B7400, 16 bytes long.
 Data: < &#133;Kf&#174;           > 10 85 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AE664B7590, 16 bytes long.
 Data: <&#232;&#132;Kf&#174;           > E8 84 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AE664B0E00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x000002AE664B8170, 16 bytes long.
 Data: <&#192;&#132;Kf&#174;           > C0 84 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AE664B0140, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x000002AE664B80D0, 16 bytes long.
 Data: < &#132;Kf&#174;           > 08 84 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AE664B7C20, 16 bytes long.
 Data: <&#224;&#131;Kf&#174;           > E0 83 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AE664B7BD0, 16 bytes long.
 Data: <&#184;&#131;Kf&#174;           > B8 83 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AE664B7310, 16 bytes long.
 Data: < &#131;Kf&#174;           > 90 83 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AE664B76D0, 16 bytes long.
 Data: <h&#131;Kf&#174;           > 68 83 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AE664B7F90, 16 bytes long.
 Data: <@&#131;Kf&#174;           > 40 83 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AE664B7DB0, 16 bytes long.
 Data: <&#224;UKf&#174;           > E0 55 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AE664B55E0, 40 bytes long.
 Data: <&#176;}Kf&#174;   P  h&#174;   > B0 7D 4B 66 AE 02 00 00 50 15 10 68 AE 02 00 00 
{270} normal block at 0x000002AE664B8120, 16 bytes long.
 Data: < &#131;Kf&#174;           > 20 83 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AE664B7B80, 16 bytes long.
 Data: <&#248;&#130;Kf&#174;           > F8 82 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AE664B0800, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x000002AE664B7F40, 16 bytes long.
 Data: <&#208;&#130;Kf&#174;           > D0 82 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AE664B82D0, 992 bytes long.
 Data: <@ Kf&#174;     Kf&#174;   > 40 7F 4B 66 AE 02 00 00 00 08 4B 66 AE 02 00 00 
{102} normal block at 0x000002AE664B0680, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000002AE664AC5A0, 16 bytes long.
 Data: <pUKf&#174;           > 70 55 4B 66 AE 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000002AE664B5570, 40 bytes long.
 Data: <&#160;&#197;Jf&#174;     Kf&#174;   > A0 C5 4A 66 AE 02 00 00 80 06 4B 66 AE 02 00 00 
{79} normal block at 0x000002AE664ABC90, 16 bytes long.
 Data: < &#234;&#130;M&#246;           > 80 EA 82 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002AE664AC6E0, 16 bytes long.
 Data: <@&#233;&#130;M&#246;           > 40 E9 82 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002AE664ABA10, 16 bytes long.
 Data: <&#248;W M&#246;           > F8 57 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002AE664AC190, 16 bytes long.
 Data: <&#216;W M&#246;           > D8 57 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002AE664AC550, 16 bytes long.
 Data: <P  M&#246;           > 50 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002AE664AC7D0, 16 bytes long.
 Data: <0  M&#246;           > 30 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002AE664AC460, 16 bytes long.
 Data: <&#224;  M&#246;           > E0 02 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002AE664ABDD0, 16 bytes long.
 Data: <   M&#246;           > 10 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002AE664ABC40, 16 bytes long.
 Data: <p  M&#246;           > 70 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002AE664ABD30, 16 bytes long.
 Data: < &#192;}M&#246;           > 18 C0 7D 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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