Task 38677372

Name test_557-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND5717_0
Workunit 31619246
Created 26 Oct 2026, 14:09:35 UTC
Sent 26 Oct 2026, 14:09:40 UTC
Report deadline 31 Oct 2026, 14:09:40 UTC
Received 26 Oct 2026, 14:45:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654879
Run time 17 min 28 sec
CPU time 16 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 84,053.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.34 MB
Peak swap size 13.15 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:27:51 (496): wrapper (7.9.26016): starting
15:27:51 (496): 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
15:27:52 (496): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:27:52 (496): 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\3\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\3\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
15:44:38 (496): C:/Windows/system32/cmd.exe exited; CPU time 998.000000
15:44:38 (496): 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: 16612199 bytes.
Dumping objects ->
{3835018} normal block at 0x0000018C4F62FAB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835007} normal block at 0x0000018C4F62FB90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3834996} normal block at 0x0000018C4F630450, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3834985} normal block at 0x0000018C4F6306F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3834974} normal block at 0x0000018C4D8A4A30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3834943} normal block at 0x0000018C4F6A5270, 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) : {3834930} normal block at 0x0000018C4D89DAF0, 8 bytes long.
 Data: <  &#132;M&#140;   > 00 00 84 4D 8C 01 00 00 
{3833961} normal block at 0x0000018C4D89D6E0, 8 bytes long.
 Data: <&#176;&#227;[O&#140;   > B0 E3 5B 4F 8C 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000018C4D8A0F50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018C4D896010, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000018C4D8A5DB0, 16 bytes long.
 Data: <&#216;g&#138;M&#140;           > D8 67 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018C4D8A5AE0, 16 bytes long.
 Data: <&#176;g&#138;M&#140;           > B0 67 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018C4D89EB40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000018C4D8A6080, 16 bytes long.
 Data: < g&#138;M&#140;           > 88 67 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018C4D8A6120, 16 bytes long.
 Data: <`g&#138;M&#140;           > 60 67 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018C4D8A59F0, 16 bytes long.
 Data: <8g&#138;M&#140;           > 38 67 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018C4D8A63A0, 16 bytes long.
 Data: < g&#138;M&#140;           > 10 67 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018C4D8A4B80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000018C4D8A5D10, 16 bytes long.
 Data: < &#235; M&#140;           > 88 EB 88 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018C4D89F020, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000018C4D8A5680, 16 bytes long.
 Data: <`&#235; M&#140;           > 60 EB 88 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018C4D8A5540, 16 bytes long.
 Data: <8&#235; M&#140;           > 38 EB 88 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018C4D8A5950, 16 bytes long.
 Data: < &#235; M&#140;           > 10 EB 88 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018C4D8A5900, 16 bytes long.
 Data: <&#232;&#234; M&#140;           > E8 EA 88 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018C4D8A5C20, 16 bytes long.
 Data: <&#192;&#234; M&#140;           > C0 EA 88 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018C4D8A5770, 16 bytes long.
 Data: < &#234; M&#140;           > 98 EA 88 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018C4D89EC60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000018C4D8A55E0, 16 bytes long.
 Data: <p&#234; M&#140;           > 70 EA 88 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018C4D88EA70, 320 bytes long.
 Data: <&#224;U&#138;M&#140;   `&#236;&#137;M&#140;   > E0 55 8A 4D 8C 01 00 00 60 EC 89 4D 8C 01 00 00 
{276} normal block at 0x0000018C4D8A5E00, 16 bytes long.
 Data: <&#240;f&#138;M&#140;           > F0 66 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018C4D8A56D0, 16 bytes long.
 Data: <&#200;f&#138;M&#140;           > C8 66 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018C4D89F140, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000018C4D8A5FE0, 16 bytes long.
 Data: <&#160;f&#138;M&#140;           > A0 66 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018C4D89EC00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000018C4D8A5A90, 16 bytes long.
 Data: <&#232;e&#138;M&#140;           > E8 65 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018C4D8A5CC0, 16 bytes long.
 Data: <&#192;e&#138;M&#140;           > C0 65 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018C4D8A5590, 16 bytes long.
 Data: < e&#138;M&#140;           > 98 65 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018C4D8A5630, 16 bytes long.
 Data: <pe&#138;M&#140;           > 70 65 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018C4D8A5A40, 16 bytes long.
 Data: <He&#138;M&#140;           > 48 65 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018C4D8A5860, 16 bytes long.
 Data: < e&#138;M&#140;           > 20 65 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018C4D8A58B0, 16 bytes long.
 Data: <&#240;K&#138;M&#140;           > F0 4B 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018C4D8A4BF0, 40 bytes long.
 Data: <&#176;X&#138;M&#140;   pRjO&#140;   > B0 58 8A 4D 8C 01 00 00 70 52 6A 4F 8C 01 00 00 
{262} normal block at 0x0000018C4D8A5EF0, 16 bytes long.
 Data: < e&#138;M&#140;           > 00 65 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018C4D8A5F40, 16 bytes long.
 Data: <&#216;d&#138;M&#140;           > D8 64 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018C4D89F620, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000018C4D8A5720, 16 bytes long.
 Data: <&#176;d&#138;M&#140;           > B0 64 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018C4D8A64B0, 992 bytes long.
 Data: < W&#138;M&#140;    &#246;&#137;M&#140;   > 20 57 8A 4D 8C 01 00 00 20 F6 89 4D 8C 01 00 00 
{94} normal block at 0x0000018C4D89F860, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000018C4D89DA50, 16 bytes long.
 Data: < G&#138;M&#140;           > 90 47 8A 4D 8C 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000018C4D8A4790, 40 bytes long.
 Data: <P&#218;&#137;M&#140;   `&#248;&#137;M&#140;   > 50 DA 89 4D 8C 01 00 00 60 F8 89 4D 8C 01 00 00 
{71} normal block at 0x0000018C4D89D4B0, 16 bytes long.
 Data: < &#234;&#159;7&#247;           > 80 EA 9F 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018C4D89E090, 16 bytes long.
 Data: <@&#233;&#159;7&#247;           > 40 E9 9F 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018C4D89D910, 16 bytes long.
 Data: <&#248;W&#156;7&#247;           > F8 57 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018C4D89DD20, 16 bytes long.
 Data: <&#216;W&#156;7&#247;           > D8 57 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018C4D89D780, 16 bytes long.
 Data: <P &#156;7&#247;           > 50 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018C4D89DEB0, 16 bytes long.
 Data: <0 &#156;7&#247;           > 30 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018C4D89DFF0, 16 bytes long.
 Data: <&#224; &#156;7&#247;           > E0 02 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018C4D89D3C0, 16 bytes long.
 Data: <  &#156;7&#247;           > 10 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018C4D89D500, 16 bytes long.
 Data: <p &#156;7&#247;           > 70 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018C4D89D7D0, 16 bytes long.
 Data: < &#192;&#154;7&#247;           > 18 C0 9A 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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