Task 38669072

Name test_739-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND5626_0
Workunit 31611470
Created 25 Oct 2026, 13:33:43 UTC
Sent 25 Oct 2026, 13:33:51 UTC
Report deadline 30 Oct 2026, 13:33:51 UTC
Received 25 Oct 2026, 14:13:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652004
Run time 28 min 19 sec
CPU time 26 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 48,740.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.69 MB
Peak swap size 13.01 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:45:37 (12524): wrapper (7.9.26016): starting
07:45:37 (12524): 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
07:45:38 (12524): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:45:39 (12524): 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
08:12:55 (12524): C:/Windows/system32/cmd.exe exited; CPU time 1595.671875
08:12:55 (12524): 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: 9796343 bytes.
Dumping objects ->
{3835257} normal block at 0x0000023C4ECB40C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000023C4ECB4360, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000023C4ECB4750, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x0000023C4ECB46E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x0000023C4ECB4520, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x0000023C50989180, 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) : {3835169} normal block at 0x0000023C4ECAEE30, 8 bytes long.
 Data: <   O<   > 00 00 08 4F 3C 02 00 00 
{3833955} normal block at 0x0000023C4ECAEA70, 8 bytes long.
 Data: < K&#161;P<   > 20 4B A1 50 3C 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023C4ECB0410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023C4EC9EF50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000023C4ECB5620, 16 bytes long.
 Data: <8O&#203;N<           > 38 4F CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023C4ECB5300, 16 bytes long.
 Data: < O&#203;N<           > 10 4F CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023C4ECAF810, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000023C4ECB5710, 16 bytes long.
 Data: <&#232;N&#203;N<           > E8 4E CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023C4ECB58F0, 16 bytes long.
 Data: <&#192;N&#203;N<           > C0 4E CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023C4ECB5210, 16 bytes long.
 Data: < N&#203;N<           > 98 4E CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023C4ECB51C0, 16 bytes long.
 Data: <pN&#203;N<           > 70 4E CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023C4ECB4210, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000023C4ECB5B70, 16 bytes long.
 Data: <(&#227;&#201;N<           > 28 E3 C9 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023C4ECAFE70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000023C4ECB5E40, 16 bytes long.
 Data: < &#227;&#201;N<           > 00 E3 C9 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023C4ECB5EE0, 16 bytes long.
 Data: <&#216;&#226;&#201;N<           > D8 E2 C9 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023C4ECB54E0, 16 bytes long.
 Data: <&#176;&#226;&#201;N<           > B0 E2 C9 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023C4ECB50D0, 16 bytes long.
 Data: < &#226;&#201;N<           > 88 E2 C9 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023C4ECB53F0, 16 bytes long.
 Data: <`&#226;&#201;N<           > 60 E2 C9 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023C4ECB5B20, 16 bytes long.
 Data: <8&#226;&#201;N<           > 38 E2 C9 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023C4ECAF270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000023C4ECB53A0, 16 bytes long.
 Data: < &#226;&#201;N<           > 10 E2 C9 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023C4EC9E210, 320 bytes long.
 Data: <&#160;S&#203;N<   p&#242;&#202;N<   > A0 53 CB 4E 3C 02 00 00 70 F2 CA 4E 3C 02 00 00 
{273} normal block at 0x0000023C4ECB5AD0, 16 bytes long.
 Data: <PN&#203;N<           > 50 4E CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023C4ECB55D0, 16 bytes long.
 Data: <(N&#203;N<           > 28 4E CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023C4ECAFD50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000023C4ECB5800, 16 bytes long.
 Data: < N&#203;N<           > 00 4E CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023C4ECAF210, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000023C4ECB5A80, 16 bytes long.
 Data: <HM&#203;N<           > 48 4D CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023C4ECB59E0, 16 bytes long.
 Data: < M&#203;N<           > 20 4D CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023C4ECB5260, 16 bytes long.
 Data: <&#248;L&#203;N<           > F8 4C CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023C4ECB5A30, 16 bytes long.
 Data: <&#208;L&#203;N<           > D0 4C CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023C4ECB5530, 16 bytes long.
 Data: <&#168;L&#203;N<           > A8 4C CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023C4ECAEED0, 16 bytes long.
 Data: < L&#203;N<           > 80 4C CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023C4ECAED40, 16 bytes long.
 Data: < F&#203;N<           > 00 46 CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023C4ECB4600, 40 bytes long.
 Data: <@&#237;&#202;N<    &#145; P<   > 40 ED CA 4E 3C 02 00 00 80 91 98 50 3C 02 00 00 
{259} normal block at 0x0000023C4ECAE9D0, 16 bytes long.
 Data: <`L&#203;N<           > 60 4C CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023C4ECAECA0, 16 bytes long.
 Data: <8L&#203;N<           > 38 4C CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023C4ECAF3F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000023C4ECAE980, 16 bytes long.
 Data: < L&#203;N<           > 10 4C CB 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023C4ECB4C10, 992 bytes long.
 Data: < &#233;&#202;N<   &#240;&#243;&#202;N<   > 80 E9 CA 4E 3C 02 00 00 F0 F3 CA 4E 3C 02 00 00 
{91} normal block at 0x0000023C4ECAF150, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000023C4ECAE660, 16 bytes long.
 Data: <&#160;&#221;&#202;N<           > A0 DD CA 4E 3C 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000023C4ECADDA0, 40 bytes long.
 Data: <`&#230;&#202;N<   P&#241;&#202;N<   > 60 E6 CA 4E 3C 02 00 00 50 F1 CA 4E 3C 02 00 00 
{68} normal block at 0x0000023C4ECAEDE0, 16 bytes long.
 Data: < &#234; &#133;&#247;           > 80 EA 02 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023C4ECAE110, 16 bytes long.
 Data: <@&#233; &#133;&#247;           > 40 E9 02 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023C4ECAECF0, 16 bytes long.
 Data: <&#248;W&#255;&#132;&#247;           > F8 57 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023C4ECAE200, 16 bytes long.
 Data: <&#216;W&#255;&#132;&#247;           > D8 57 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023C4ECAEB60, 16 bytes long.
 Data: <P &#255;&#132;&#247;           > 50 04 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023C4ECAE750, 16 bytes long.
 Data: <0 &#255;&#132;&#247;           > 30 04 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023C4ECAEB10, 16 bytes long.
 Data: <&#224; &#255;&#132;&#247;           > E0 02 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023C4ECAE2A0, 16 bytes long.
 Data: <  &#255;&#132;&#247;           > 10 04 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023C4ECAE160, 16 bytes long.
 Data: <p &#255;&#132;&#247;           > 70 04 FF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023C4ECAE070, 16 bytes long.
 Data: < &#192;&#253;&#132;&#247;           > 18 C0 FD 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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