Task 38653797

Name test_598-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND4906_0
Workunit 31597685
Created 24 Oct 2026, 6:11:49 UTC
Sent 24 Oct 2026, 6:17:24 UTC
Report deadline 29 Oct 2026, 6:17:24 UTC
Received 24 Oct 2026, 7:04:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644627
Run time 22 min 8 sec
CPU time 20 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.71 MB
Peak swap size 8.49 GB
Peak disk usage 3.77 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:42:55 (8452): wrapper (7.9.26016): starting
02:42:55 (8452): 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
02:42:56 (8452): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:42:56 (8452): 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
03:03:44 (8452): C:/Windows/system32/cmd.exe exited; CPU time 1210.000000
03:03:44 (8452): 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: 24811503 bytes.
Dumping objects ->
{3835430} normal block at 0x00000202F0428C80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x00000202EE784960, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x00000202EE7849D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835397} normal block at 0x00000202EE785060, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x00000202EE784F80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835355} normal block at 0x00000202F0435DF0, 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) : {3835342} normal block at 0x00000202EE7805C0, 8 bytes long.
 Data: <  p&#238;    > 00 00 70 EE 02 02 00 00 
{3833961} normal block at 0x00000202EE780020, 8 bytes long.
 Data: <0UL&#240;    > 30 55 4C F0 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000202EE7811C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000202EE776460, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000202EE785A30, 16 bytes long.
 Data: <HXx&#238;            > 48 58 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000202EE7859E0, 16 bytes long.
 Data: < Xx&#238;            > 20 58 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000202EE77F4A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000202EE785C10, 16 bytes long.
 Data: <&#248;Wx&#238;            > F8 57 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000202EE785FD0, 16 bytes long.
 Data: <&#208;Wx&#238;            > D0 57 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000202EE7862F0, 16 bytes long.
 Data: <&#168;Wx&#238;            > A8 57 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000202EE786750, 16 bytes long.
 Data: < Wx&#238;            > 80 57 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000202EE784CE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000202EE785DF0, 16 bytes long.
 Data: <&#248;&#231;w&#238;            > F8 E7 77 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000202EE77F620, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000202EE785990, 16 bytes long.
 Data: <&#208;&#231;w&#238;            > D0 E7 77 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000202EE785DA0, 16 bytes long.
 Data: <&#168;&#231;w&#238;            > A8 E7 77 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000202EE7867F0, 16 bytes long.
 Data: < &#231;w&#238;            > 80 E7 77 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000202EE786340, 16 bytes long.
 Data: <X&#231;w&#238;            > 58 E7 77 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000202EE786110, 16 bytes long.
 Data: <0&#231;w&#238;            > 30 E7 77 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000202EE7868E0, 16 bytes long.
 Data: < &#231;w&#238;            > 08 E7 77 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000202EE77EAE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000202EE7862A0, 16 bytes long.
 Data: <&#224;&#230;w&#238;            > E0 E6 77 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000202EE77E6E0, 320 bytes long.
 Data: <&#160;bx&#238;    &#224;&#234;w&#238;    > A0 62 78 EE 02 02 00 00 E0 EA 77 EE 02 02 00 00 
{276} normal block at 0x00000202EE785BC0, 16 bytes long.
 Data: <`Wx&#238;            > 60 57 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000202EE785F80, 16 bytes long.
 Data: <8Wx&#238;            > 38 57 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000202EE77F380, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000202EE786700, 16 bytes long.
 Data: < Wx&#238;            > 10 57 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000202EE77F2C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000202EE785D50, 16 bytes long.
 Data: <XVx&#238;            > 58 56 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000202EE786480, 16 bytes long.
 Data: <0Vx&#238;            > 30 56 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000202EE786890, 16 bytes long.
 Data: < Vx&#238;            > 08 56 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000202EE7860C0, 16 bytes long.
 Data: <&#224;Ux&#238;            > E0 55 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000202EE785D00, 16 bytes long.
 Data: <&#184;Ux&#238;            > B8 55 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000202EE780980, 16 bytes long.
 Data: < Ux&#238;            > 90 55 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000202EE7808E0, 16 bytes long.
 Data: < Kx&#238;            > 90 4B 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000202EE784B90, 40 bytes long.
 Data: <&#224; x&#238;    &#240;]C&#240;    > E0 08 78 EE 02 02 00 00 F0 5D 43 F0 02 02 00 00 
{262} normal block at 0x00000202EE77FAD0, 16 bytes long.
 Data: <pUx&#238;            > 70 55 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000202EE7807F0, 16 bytes long.
 Data: <HUx&#238;            > 48 55 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000202EE77F740, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000202EE7804D0, 16 bytes long.
 Data: < Ux&#238;            > 20 55 78 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000202EE785520, 992 bytes long.
 Data: <&#208; x&#238;    @&#247;w&#238;    > D0 04 78 EE 02 02 00 00 40 F7 77 EE 02 02 00 00 
{94} normal block at 0x00000202EE77EDE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000202EE780070, 16 bytes long.
 Data: <&#224;&#230;v&#238;            > E0 E6 76 EE 02 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000202EE76E6E0, 40 bytes long.
 Data: <p x&#238;    &#224;&#237;w&#238;    > 70 00 78 EE 02 02 00 00 E0 ED 77 EE 02 02 00 00 
{71} normal block at 0x00000202EE77FEE0, 16 bytes long.
 Data: < &#234;&#162;K&#246;           > 80 EA A2 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000202EE77FB20, 16 bytes long.
 Data: <@&#233;&#162;K&#246;           > 40 E9 A2 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000202EE780890, 16 bytes long.
 Data: <&#248;W&#159;K&#246;           > F8 57 9F 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000202EE780930, 16 bytes long.
 Data: <&#216;W&#159;K&#246;           > D8 57 9F 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000202EE77FDF0, 16 bytes long.
 Data: <P &#159;K&#246;           > 50 04 9F 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000202EE77FBC0, 16 bytes long.
 Data: <0 &#159;K&#246;           > 30 04 9F 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000202EE77FC60, 16 bytes long.
 Data: <&#224; &#159;K&#246;           > E0 02 9F 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000202EE7802A0, 16 bytes long.
 Data: <  &#159;K&#246;           > 10 04 9F 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000202EE780520, 16 bytes long.
 Data: <p &#159;K&#246;           > 70 04 9F 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000202EE77FE90, 16 bytes long.
 Data: < &#192; K&#246;           > 18 C0 9D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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