Task 38677583

Name test_672-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND4307_0
Workunit 31619451
Created 26 Oct 2026, 14:45:34 UTC
Sent 26 Oct 2026, 14:45:41 UTC
Report deadline 31 Oct 2026, 14:45:41 UTC
Received 26 Oct 2026, 17:08:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613000
Run time 1 hours 21 min 34 sec
CPU time 1 hours 2 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 3,094.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.94 MB
Peak swap size 2.17 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:27:10 (25264): wrapper (7.9.26016): starting
22:27:10 (25264): 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
22:27:34 (25264): Library/usr/bin/tar.exe exited; CPU time 0.171875
22:27:34 (25264): 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
00:07:42 (25264): C:/Windows/system32/cmd.exe exited; CPU time 3743.078125
00:07:43 (25264): 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: 101980819 bytes.
Dumping objects ->
{3835216} normal block at 0x000002208E7F14F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000002208E7F1020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000002208E7F1090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835183} normal block at 0x000002208E7F0F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000002208E7F1100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835141} normal block at 0x000002208E9965E0, 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) : {3835128} normal block at 0x000002208CE77790, 8 bytes long.
 Data: <  &#227;&#140;    > 00 00 E3 8C 20 02 00 00 
{3833963} normal block at 0x000002208CE77C40, 8 bytes long.
 Data: <&#192;F&#159;&#142;    > C0 46 9F 8E 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002208CE839C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002208CE66A50, 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 0x000002208CE85090, 16 bytes long.
 Data: <xl&#232;&#140;            > 78 6C E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002208CE85040, 16 bytes long.
 Data: <Pl&#232;&#140;            > 50 6C E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002208CE7CA00, 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 0x000002208CE84FA0, 16 bytes long.
 Data: <(l&#232;&#140;            > 28 6C E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002208CE84910, 16 bytes long.
 Data: < l&#232;&#140;            > 00 6C E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002208CE84F50, 16 bytes long.
 Data: <&#216;k&#232;&#140;            > D8 6B E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002208CE84F00, 16 bytes long.
 Data: <&#176;k&#232;&#140;            > B0 6B E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002208CE7D690, 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 0x000002208CE85400, 16 bytes long.
 Data: <&#232;i&#230;&#140;            > E8 69 E6 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002208CE7BFE0, 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 0x000002208CE848C0, 16 bytes long.
 Data: <&#192;i&#230;&#140;            > C0 69 E6 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002208CE85220, 16 bytes long.
 Data: < i&#230;&#140;            > 98 69 E6 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002208CE84EB0, 16 bytes long.
 Data: <pi&#230;&#140;            > 70 69 E6 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002208CE84960, 16 bytes long.
 Data: <Hi&#230;&#140;            > 48 69 E6 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002208CE84E60, 16 bytes long.
 Data: < i&#230;&#140;            > 20 69 E6 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002208CE84DC0, 16 bytes long.
 Data: <&#248;h&#230;&#140;            > F8 68 E6 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002208CE7C640, 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 0x000002208CE85680, 16 bytes long.
 Data: <&#208;h&#230;&#140;            > D0 68 E6 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002208CE668D0, 320 bytes long.
 Data: < V&#232;&#140;    @&#198;&#231;&#140;    > 80 56 E8 8C 20 02 00 00 40 C6 E7 8C 20 02 00 00 
{277} normal block at 0x000002208CE85720, 16 bytes long.
 Data: < k&#232;&#140;            > 90 6B E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002208CE84D70, 16 bytes long.
 Data: <hk&#232;&#140;            > 68 6B E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002208CE7CD00, 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 0x000002208CE84D20, 16 bytes long.
 Data: <@k&#232;&#140;            > 40 6B E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002208CE7CCA0, 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 0x000002208CE853B0, 16 bytes long.
 Data: < j&#232;&#140;            > 88 6A E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002208CE84CD0, 16 bytes long.
 Data: <`j&#232;&#140;            > 60 6A E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002208CE855E0, 16 bytes long.
 Data: <8j&#232;&#140;            > 38 6A E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002208CE847D0, 16 bytes long.
 Data: < j&#232;&#140;            > 10 6A E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002208CE85630, 16 bytes long.
 Data: <&#232;i&#232;&#140;            > E8 69 E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002208CE84B40, 16 bytes long.
 Data: <&#192;i&#232;&#140;            > C0 69 E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002208CE85540, 16 bytes long.
 Data: <@&#213;&#231;&#140;            > 40 D5 E7 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002208CE7D540, 40 bytes long.
 Data: <@U&#232;&#140;    &#224;e &#142;    > 40 55 E8 8C 20 02 00 00 E0 65 99 8E 20 02 00 00 
{263} normal block at 0x000002208CE84C80, 16 bytes long.
 Data: <&#160;i&#232;&#140;            > A0 69 E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002208CE85360, 16 bytes long.
 Data: <xi&#232;&#140;            > 78 69 E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002208CE7C280, 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 0x000002208CE84AA0, 16 bytes long.
 Data: <Pi&#232;&#140;            > 50 69 E8 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002208CE86950, 992 bytes long.
 Data: <&#160;J&#232;&#140;     &#194;&#231;&#140;    > A0 4A E8 8C 20 02 00 00 80 C2 E7 8C 20 02 00 00 
{95} normal block at 0x000002208CE7C1C0, 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 0x000002208CE77E70, 16 bytes long.
 Data: <p&#208;&#231;&#140;            > 70 D0 E7 8C 20 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002208CE7D070, 40 bytes long.
 Data: <p~&#231;&#140;    &#192;&#193;&#231;&#140;    > 70 7E E7 8C 20 02 00 00 C0 C1 E7 8C 20 02 00 00 
{72} normal block at 0x000002208CE77290, 16 bytes long.
 Data: < &#234;&#146;&#158;&#246;           > 80 EA 92 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002208CE779C0, 16 bytes long.
 Data: <@&#233;&#146;&#158;&#246;           > 40 E9 92 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002208CE778D0, 16 bytes long.
 Data: <&#248;W &#158;&#246;           > F8 57 8F 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002208CE77240, 16 bytes long.
 Data: <&#216;W &#158;&#246;           > D8 57 8F 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002208CE77BA0, 16 bytes long.
 Data: <P  &#158;&#246;           > 50 04 8F 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002208CE77A60, 16 bytes long.
 Data: <0  &#158;&#246;           > 30 04 8F 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002208CE77CE0, 16 bytes long.
 Data: <&#224;  &#158;&#246;           > E0 02 8F 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002208CE780F0, 16 bytes long.
 Data: <   &#158;&#246;           > 10 04 8F 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002208CE77BF0, 16 bytes long.
 Data: <p  &#158;&#246;           > 70 04 8F 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002208CE77DD0, 16 bytes long.
 Data: < &#192; &#158;&#246;           > 18 C0 8D 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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