Task 38685471

Name test_87-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND9344_0
Workunit 31626937
Created 27 Oct 2026, 21:14:18 UTC
Sent 27 Oct 2026, 21:14:23 UTC
Report deadline 1 Nov 2026, 21:14:23 UTC
Received 28 Oct 2026, 0:23:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 1 hours 46 min 15 sec
CPU time 1 hours 32 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,490.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.39 MB
Peak swap size 12.97 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:37:48 (46072): wrapper (7.9.26016): starting
18:37:48 (46072): 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
18:37:54 (46072): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:37:54 (46072): 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\BOINC2\slots\2\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\BOINC2\slots\2\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
20:22:20 (46072): C:/Windows/system32/cmd.exe exited; CPU time 5551.031250
20:22:20 (46072): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 127888295 bytes.
Dumping objects ->
{3835347} normal block at 0x0000018D159C89A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x0000018D159C8D90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x0000018D159C7EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x0000018D13DFBD10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x0000018D13DFBC30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x0000018D1596B880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x0000018D159CE0D0, 102 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) : {3835258} normal block at 0x0000018D13DF6B20, 8 bytes long.
 Data: <  &#221;     > 00 00 DD 13 8D 01 00 00 
{3834590} normal block at 0x0000018D159CD5D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000018D13DF6A30, 8 bytes long.
 Data: <  &#160;     > 90 88 A0 15 8D 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000018D13E00700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018D13DE5DA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000018D13E01E20, 16 bytes long.
 Data: <&#184;=&#224;             > B8 3D E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018D13E01DD0, 16 bytes long.
 Data: < =&#224;             > 90 3D E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018D13DFD9D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000018D13E01D80, 16 bytes long.
 Data: <h=&#224;             > 68 3D E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018D13E01880, 16 bytes long.
 Data: <@=&#224;             > 40 3D E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018D13E01790, 16 bytes long.
 Data: < =&#224;             > 18 3D E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018D13E01D30, 16 bytes long.
 Data: <&#240;<&#224;             > F0 3C E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018D13DFBDF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000018D13E01C40, 16 bytes long.
 Data: <8]&#222;             > 38 5D DE 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018D13DFCE90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000018D13E01C90, 16 bytes long.
 Data: < ]&#222;             > 10 5D DE 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018D13E01740, 16 bytes long.
 Data: <&#232;\&#222;             > E8 5C DE 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018D13E01830, 16 bytes long.
 Data: <&#192;\&#222;             > C0 5C DE 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018D13E01600, 16 bytes long.
 Data: < \&#222;             > 98 5C DE 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018D13E016F0, 16 bytes long.
 Data: <p\&#222;             > 70 5C DE 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018D13E015B0, 16 bytes long.
 Data: <H\&#222;             > 48 5C DE 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018D13DFDBB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000018D13E01BA0, 16 bytes long.
 Data: < \&#222;             > 20 5C DE 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018D13DE5C20, 320 bytes long.
 Data: <&#160; &#224;     &#176;&#219;&#223;     > A0 1B E0 13 8D 01 00 00 B0 DB DF 13 8D 01 00 00 
{270} normal block at 0x0000018D13E020F0, 16 bytes long.
 Data: <&#208;<&#224;             > D0 3C E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018D13E01CE0, 16 bytes long.
 Data: <&#168;<&#224;             > A8 3C E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018D13DFD490, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000018D13E02050, 16 bytes long.
 Data: < <&#224;             > 80 3C E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018D13DFDB50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000018D13E01560, 16 bytes long.
 Data: <&#200;;&#224;             > C8 3B E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018D13E02460, 16 bytes long.
 Data: <&#160;;&#224;             > A0 3B E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018D13E022D0, 16 bytes long.
 Data: <x;&#224;             > 78 3B E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018D13E01BF0, 16 bytes long.
 Data: <P;&#224;             > 50 3B E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018D13E017E0, 16 bytes long.
 Data: <(;&#224;             > 28 3B E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018D13E01B50, 16 bytes long.
 Data: < ;&#224;             > 00 3B E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018D13E02190, 16 bytes long.
 Data: <&#224;&#186;&#223;             > E0 BA DF 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018D13DFBAE0, 40 bytes long.
 Data: < !&#224;      &#184;&#150;     > 90 21 E0 13 8D 01 00 00 80 B8 96 15 8D 01 00 00 
{256} normal block at 0x0000018D13E01B00, 16 bytes long.
 Data: <&#224;:&#224;             > E0 3A E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018D13E016A0, 16 bytes long.
 Data: <&#184;:&#224;             > B8 3A E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000018D13DFDA90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000018D13E01A60, 16 bytes long.
 Data: < :&#224;             > 90 3A E0 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000018D13E03A90, 992 bytes long.
 Data: <` &#224;      &#218;&#223;     > 60 1A E0 13 8D 01 00 00 90 DA DF 13 8D 01 00 00 
{88} normal block at 0x0000018D13DFD8B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000018D13DF69E0, 16 bytes long.
 Data: <&#176;&#184;&#223;             > B0 B8 DF 13 8D 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000018D13DFB8B0, 40 bytes long.
 Data: <&#224;i&#223;     &#176;&#216;&#223;     > E0 69 DF 13 8D 01 00 00 B0 D8 DF 13 8D 01 00 00 
{65} normal block at 0x0000018D13DF6DA0, 16 bytes long.
 Data: < &#234;F &#247;           > 80 EA 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018D13DF6940, 16 bytes long.
 Data: <@&#233;F &#247;           > 40 E9 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018D13DF6FD0, 16 bytes long.
 Data: <&#248;WC &#247;           > F8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018D13DF7110, 16 bytes long.
 Data: <&#216;WC &#247;           > D8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018D13DF6C60, 16 bytes long.
 Data: <P C &#247;           > 50 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018D13DF68F0, 16 bytes long.
 Data: <0 C &#247;           > 30 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018D13DF6850, 16 bytes long.
 Data: <&#224; C &#247;           > E0 02 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018D13DF72A0, 16 bytes long.
 Data: <  C &#247;           > 10 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018D13DF7390, 16 bytes long.
 Data: <p C &#247;           > 70 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018D13DF6AD0, 16 bytes long.
 Data: < &#192;A &#247;           > 18 C0 41 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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