Task 38697976

Name test_742-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND8535_0
Workunit 31638511
Created 2 Nov 2026, 1:05:25 UTC
Sent 2 Nov 2026, 1:05:26 UTC
Report deadline 7 Nov 2026, 1:05:26 UTC
Received 2 Nov 2026, 3:38:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614448
Run time 2 hours 19 min 53 sec
CPU time 1 hours 43 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,148.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 698.56 MB
Peak swap size 3.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:16:59 (8716): wrapper (7.9.26016): starting
17:17:04 (8716): 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
17:17:53 (8716): Library/usr/bin/tar.exe exited; CPU time 1.531250
17:18:07 (8716): 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 'D:\ProgramData\BOINC\slots\1\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 'D:\ProgramData\BOINC\slots\1\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
19:36:08 (8716): C:/Windows/system32/cmd.exe exited; CPU time 6216.140625
19:36:08 (8716): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 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: 18903111 bytes.
Dumping objects ->
{3835227} normal block at 0x0000017FB3616460, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000017FB3616B60, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000017FB3616A10, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835194} normal block at 0x0000017FB3616AF0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x0000017FB36168C0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835152} normal block at 0x0000017FB53B9A30, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835141} normal block at 0x0000017FB3660FB0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835137} normal block at 0x0000017FB360EE60, 8 bytes long.
 Data: <  &#198;&#179;    > 00 00 C6 B3 7F 01 00 00 
{3834536} normal block at 0x0000017FB3660A00, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000017FB360E960, 8 bytes long.
 Data: <&#240;&#203;c&#179;    > F0 CB 63 B3 7F 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000017FB3610C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017FB3606490, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000017FB3617C80, 16 bytes long.
 Data: <  a&#179;            > 08 81 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017FB3617000, 16 bytes long.
 Data: <&#224; a&#179;            > E0 80 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017FB360F580, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000017FB3617460, 16 bytes long.
 Data: <&#184; a&#179;            > B8 80 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017FB3617500, 16 bytes long.
 Data: <  a&#179;            > 90 80 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017FB36170A0, 16 bytes long.
 Data: <h a&#179;            > 68 80 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017FB3617BE0, 16 bytes long.
 Data: <@ a&#179;            > 40 80 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017FB3616540, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000017FB3617640, 16 bytes long.
 Data: < &#142;`&#179;            > 98 8E 60 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017FB3610300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000017FB3617370, 16 bytes long.
 Data: <p&#142;`&#179;            > 70 8E 60 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017FB36172D0, 16 bytes long.
 Data: <H&#142;`&#179;            > 48 8E 60 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017FB3617410, 16 bytes long.
 Data: < &#142;`&#179;            > 20 8E 60 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017FB3617CD0, 16 bytes long.
 Data: <&#248; `&#179;            > F8 8D 60 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017FB3616E70, 16 bytes long.
 Data: <&#208; `&#179;            > D0 8D 60 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017FB3617AA0, 16 bytes long.
 Data: <&#168; `&#179;            > A8 8D 60 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017FB3610060, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000017FB3617780, 16 bytes long.
 Data: <  `&#179;            > 80 8D 60 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017FB3608D80, 320 bytes long.
 Data: < wa&#179;    ` a&#179;    > 80 77 61 B3 7F 01 00 00 60 00 61 B3 7F 01 00 00 
{274} normal block at 0x0000017FB3616FB0, 16 bytes long.
 Data: <  a&#179;            > 20 80 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017FB36175F0, 16 bytes long.
 Data: <&#248; a&#179;            > F8 7F 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017FB360F700, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000017FB3617870, 16 bytes long.
 Data: <&#208; a&#179;            > D0 7F 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017FB360FE80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000017FB3616E20, 16 bytes long.
 Data: <  a&#179;            > 18 7F 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017FB3617230, 16 bytes long.
 Data: <&#240;~a&#179;            > F0 7E 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017FB36173C0, 16 bytes long.
 Data: <&#200;~a&#179;            > C8 7E 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017FB3617910, 16 bytes long.
 Data: <&#160;~a&#179;            > A0 7E 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017FB3617320, 16 bytes long.
 Data: <x~a&#179;            > 78 7E 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017FB3617D20, 16 bytes long.
 Data: <P~a&#179;            > 50 7E 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017FB36170F0, 16 bytes long.
 Data: <&#176;ea&#179;            > B0 65 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017FB36165B0, 40 bytes long.
 Data: <&#240;pa&#179;    0&#154;;&#181;    > F0 70 61 B3 7F 01 00 00 30 9A 3B B5 7F 01 00 00 
{260} normal block at 0x0000017FB3617190, 16 bytes long.
 Data: <0~a&#179;            > 30 7E 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017FB3617280, 16 bytes long.
 Data: < ~a&#179;            > 08 7E 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017FB360FC40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000017FB36178C0, 16 bytes long.
 Data: <&#224;}a&#179;            > E0 7D 61 B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017FB3617DE0, 992 bytes long.
 Data: <&#192;xa&#179;    @&#252;`&#179;    > C0 78 61 B3 7F 01 00 00 40 FC 60 B3 7F 01 00 00 
{92} normal block at 0x0000017FB36102A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000017FB360EEB0, 16 bytes long.
 Data: <&#240;&#228;_&#179;            > F0 E4 5F B3 7F 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000017FB35FE4F0, 40 bytes long.
 Data: <&#176;&#238;`&#179;    &#160; a&#179;    > B0 EE 60 B3 7F 01 00 00 A0 02 61 B3 7F 01 00 00 
{69} normal block at 0x0000017FB360E7D0, 16 bytes long.
 Data: < &#234;)&#239;&#247;           > 80 EA 29 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017FB360E690, 16 bytes long.
 Data: <@&#233;)&#239;&#247;           > 40 E9 29 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017FB360F220, 16 bytes long.
 Data: <&#248;W&&#239;&#247;           > F8 57 26 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017FB360EA50, 16 bytes long.
 Data: <&#216;W&&#239;&#247;           > D8 57 26 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017FB360F360, 16 bytes long.
 Data: <P &&#239;&#247;           > 50 04 26 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017FB360EB90, 16 bytes long.
 Data: <0 &&#239;&#247;           > 30 04 26 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017FB360EDC0, 16 bytes long.
 Data: <&#224; &&#239;&#247;           > E0 02 26 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017FB360F0E0, 16 bytes long.
 Data: <  &&#239;&#247;           > 10 04 26 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017FB360F180, 16 bytes long.
 Data: <p &&#239;&#247;           > 70 04 26 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017FB360ED20, 16 bytes long.
 Data: < &#192;$&#239;&#247;           > 18 C0 24 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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