Task 38652261

Name test_535-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND2598_0
Workunit 31596473
Created 24 Oct 2026, 3:33:59 UTC
Sent 24 Oct 2026, 3:38:02 UTC
Report deadline 29 Oct 2026, 3:38:02 UTC
Received 24 Oct 2026, 7:18:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 574909
Run time 2 hours 54 min 38 sec
CPU time 2 hours 48 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,906.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 673.71 MB
Peak swap size 5.21 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:25:01 (10572): wrapper (7.9.26016): starting
23:25:01 (10572): 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
23:25:03 (10572): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:25:03 (10572): 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
02:18:11 (10572): C:/Windows/system32/cmd.exe exited; CPU time 10117.468750
02:18:11 (10572): 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: 168619375 bytes.
Dumping objects ->
{3835202} normal block at 0x0000028216D517C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x0000028216D04FD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000028216D053C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x0000028216D04F60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000028216D04CC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x0000028218A47310, 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) : {3835114} normal block at 0x0000028216CFD910, 8 bytes long.
 Data: <    &#130;   > 00 00 1A 17 82 02 00 00 
{3833965} normal block at 0x0000028216CFDCD0, 8 bytes long.
 Data: < K&#173; &#130;   > 80 4B AD 18 82 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000028216D01500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000028216CF6830, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000028216D05E70, 16 bytes long.
 Data: <&#184;k&#208; &#130;           > B8 6B D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028216D05C90, 16 bytes long.
 Data: < k&#208; &#130;           > 90 6B D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028216CFF510, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000028216D06280, 16 bytes long.
 Data: <hk&#208; &#130;           > 68 6B D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028216D06190, 16 bytes long.
 Data: <@k&#208; &#130;           > 40 6B D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028216D062D0, 16 bytes long.
 Data: < k&#208; &#130;           > 18 6B D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028216D06140, 16 bytes long.
 Data: <&#240;j&#208; &#130;           > F0 6A D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028216D05200, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000028216D06730, 16 bytes long.
 Data: <&#248;&#245;&#206; &#130;           > F8 F5 CE 16 82 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028216CFF930, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000028216D05F60, 16 bytes long.
 Data: <&#208;&#245;&#206; &#130;           > D0 F5 CE 16 82 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028216D05970, 16 bytes long.
 Data: <&#168;&#245;&#206; &#130;           > A8 F5 CE 16 82 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028216D06550, 16 bytes long.
 Data: < &#245;&#206; &#130;           > 80 F5 CE 16 82 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028216D060F0, 16 bytes long.
 Data: <X&#245;&#206; &#130;           > 58 F5 CE 16 82 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028216D05FB0, 16 bytes long.
 Data: <0&#245;&#206; &#130;           > 30 F5 CE 16 82 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028216D060A0, 16 bytes long.
 Data: < &#245;&#206; &#130;           > 08 F5 CE 16 82 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028216CFF7B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000028216D06690, 16 bytes long.
 Data: <&#224;&#244;&#206; &#130;           > E0 F4 CE 16 82 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028216CEF4E0, 320 bytes long.
 Data: < f&#208; &#130;   &#176;&#247;&#207; &#130;   > 90 66 D0 16 82 02 00 00 B0 F7 CF 16 82 02 00 00 
{278} normal block at 0x0000028216D06410, 16 bytes long.
 Data: <&#208;j&#208; &#130;           > D0 6A D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028216D06000, 16 bytes long.
 Data: <&#168;j&#208; &#130;           > A8 6A D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028216CFF390, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000028216D05DD0, 16 bytes long.
 Data: < j&#208; &#130;           > 80 6A D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028216CFF570, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000028216D05EC0, 16 bytes long.
 Data: <&#200;i&#208; &#130;           > C8 69 D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028216D05D80, 16 bytes long.
 Data: <&#160;i&#208; &#130;           > A0 69 D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028216D058D0, 16 bytes long.
 Data: <xi&#208; &#130;           > 78 69 D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028216D06050, 16 bytes long.
 Data: <Pi&#208; &#130;           > 50 69 D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028216D05920, 16 bytes long.
 Data: <(i&#208; &#130;           > 28 69 D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028216D05BF0, 16 bytes long.
 Data: < i&#208; &#130;           > 00 69 D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028216D06640, 16 bytes long.
 Data: <&#176;P&#208; &#130;           > B0 50 D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028216D050B0, 40 bytes long.
 Data: <@f&#208; &#130;    s&#164; &#130;   > 40 66 D0 16 82 02 00 00 10 73 A4 18 82 02 00 00 
{264} normal block at 0x0000028216D065F0, 16 bytes long.
 Data: <&#224;h&#208; &#130;           > E0 68 D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028216D05C40, 16 bytes long.
 Data: <&#184;h&#208; &#130;           > B8 68 D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028216CFF210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000028216D05E20, 16 bytes long.
 Data: < h&#208; &#130;           > 90 68 D0 16 82 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028216D06890, 992 bytes long.
 Data: < ^&#208; &#130;    &#242;&#207; &#130;   > 20 5E D0 16 82 02 00 00 10 F2 CF 16 82 02 00 00 
{96} normal block at 0x0000028216CFF2D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000028216CFD8C0, 16 bytes long.
 Data: < &#237;&#207; &#130;           > 00 ED CF 16 82 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000028216CFED00, 40 bytes long.
 Data: <&#192;&#216;&#207; &#130;   &#208;&#242;&#207; &#130;   > C0 D8 CF 16 82 02 00 00 D0 F2 CF 16 82 02 00 00 
{73} normal block at 0x0000028216CFE090, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 1C F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000028216CFDB40, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 1C F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000028216CFDC80, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028216CFD960, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028216CFD780, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028216CFD870, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028216CFE040, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028216CFDD20, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028216CFDF00, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028216CFD4B0, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 17 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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