Task 38678646

Name test_746-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND3981_0
Workunit 31620457
Created 26 Oct 2026, 18:03:00 UTC
Sent 26 Oct 2026, 18:03:04 UTC
Report deadline 31 Oct 2026, 18:03:04 UTC
Received 26 Oct 2026, 18:54:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648578
Run time 26 min 24 sec
CPU time 24 min 19 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,163.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.29 MB
Peak swap size 6.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:28:07 (7016): wrapper (7.9.26016): starting
19:28:07 (7016): 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
19:28:08 (7016): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:28:08 (7016): 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\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 'C:\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
19:53:45 (7016): C:/Windows/system32/cmd.exe exited; CPU time 1459.515625
19:53:45 (7016): called boinc_finish(0)
0 bytes in 0 Free Blocks.
422 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: 22794550 bytes.
Dumping objects ->
{3835554} normal block at 0x000001E77B3753C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001E7797A6010, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001E7797A5FA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835521} normal block at 0x000001E7797A5F30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x000001E7797A5EC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835479} normal block at 0x000001E77B2EB430, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000001E7797960E0, 83 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) : {3835465} normal block at 0x000001E77979F670, 8 bytes long.
 Data: <   {&#231;   > 00 00 1D 7B E7 01 00 00 
{3834684} normal block at 0x000001E7797968C0, 83 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 0x000001E77979F580, 8 bytes long.
 Data: <0J4{&#231;   > 30 4A 34 7B E7 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E7797A0C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E779796290, 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 0x000001E7797A6DE0, 16 bytes long.
 Data: < wzy&#231;           > 18 77 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E7797A6D90, 16 bytes long.
 Data: <&#240;vzy&#231;           > F0 76 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E7797A02E0, 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 0x000001E7797A6D40, 16 bytes long.
 Data: <&#200;vzy&#231;           > C8 76 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E7797A7290, 16 bytes long.
 Data: <&#160;vzy&#231;           > A0 76 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E7797A6660, 16 bytes long.
 Data: <xvzy&#231;           > 78 76 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E7797A6980, 16 bytes long.
 Data: <Pvzy&#231;           > 50 76 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E7797A6160, 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 0x000001E7797A6FC0, 16 bytes long.
 Data: <H&#231;yy&#231;           > 48 E7 79 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E7797A0040, 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 0x000001E7797A67F0, 16 bytes long.
 Data: < &#231;yy&#231;           > 20 E7 79 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E7797A68E0, 16 bytes long.
 Data: <&#248;&#230;yy&#231;           > F8 E6 79 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E7797A6F70, 16 bytes long.
 Data: <&#208;&#230;yy&#231;           > D0 E6 79 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E7797A6F20, 16 bytes long.
 Data: <&#168;&#230;yy&#231;           > A8 E6 79 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E7797A7380, 16 bytes long.
 Data: < &#230;yy&#231;           > 80 E6 79 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E7797A6ED0, 16 bytes long.
 Data: <X&#230;yy&#231;           > 58 E6 79 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E77979FFE0, 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 0x000001E7797A67A0, 16 bytes long.
 Data: <0&#230;yy&#231;           > 30 E6 79 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E77979E630, 320 bytes long.
 Data: <&#160;gzy&#231;   &#224; yy&#231;   > A0 67 7A 79 E7 01 00 00 E0 FF 79 79 E7 01 00 00 
{274} normal block at 0x000001E7797A6890, 16 bytes long.
 Data: <0vzy&#231;           > 30 76 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E7797A7240, 16 bytes long.
 Data: < vzy&#231;           > 08 76 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E7797A01C0, 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 0x000001E7797A65C0, 16 bytes long.
 Data: <&#224;uzy&#231;           > E0 75 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E77979FEC0, 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 0x000001E7797A6A70, 16 bytes long.
 Data: <(uzy&#231;           > 28 75 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E7797A71A0, 16 bytes long.
 Data: < uzy&#231;           > 00 75 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E7797A6750, 16 bytes long.
 Data: <&#216;tzy&#231;           > D8 74 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E7797A6E30, 16 bytes long.
 Data: <&#176;tzy&#231;           > B0 74 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E7797A6930, 16 bytes long.
 Data: < tzy&#231;           > 88 74 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E7797A6A20, 16 bytes long.
 Data: <`tzy&#231;           > 60 74 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E7797A6E80, 16 bytes long.
 Data: < `zy&#231;           > 80 60 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E7797A6080, 40 bytes long.
 Data: < nzy&#231;   0&#180;.{&#231;   > 80 6E 7A 79 E7 01 00 00 30 B4 2E 7B E7 01 00 00 
{260} normal block at 0x000001E7797A71F0, 16 bytes long.
 Data: <@tzy&#231;           > 40 74 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E7797A7010, 16 bytes long.
 Data: < tzy&#231;           > 18 74 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E7797A0100, 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 0x000001E7797A69D0, 16 bytes long.
 Data: <&#240;szy&#231;           > F0 73 7A 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E7797A73F0, 992 bytes long.
 Data: <&#208;izy&#231;     zy&#231;   > D0 69 7A 79 E7 01 00 00 00 01 7A 79 E7 01 00 00 
{92} normal block at 0x000001E77979FB00, 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 0x000001E77979EA40, 16 bytes long.
 Data: < &#240;xy&#231;           > 20 F0 78 79 E7 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E77978F020, 40 bytes long.
 Data: <@&#234;yy&#231;    &#251;yy&#231;   > 40 EA 79 79 E7 01 00 00 00 FB 79 79 E7 01 00 00 
{69} normal block at 0x000001E77979F3A0, 16 bytes long.
 Data: < &#234;Y &#247;           > 80 EA 59 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E77979F120, 16 bytes long.
 Data: <@&#233;Y &#247;           > 40 E9 59 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E77979ED10, 16 bytes long.
 Data: <&#248;WV &#247;           > F8 57 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E77979F440, 16 bytes long.
 Data: <&#216;WV &#247;           > D8 57 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E77979E900, 16 bytes long.
 Data: <P V &#247;           > 50 04 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E77979F2B0, 16 bytes long.
 Data: <0 V &#247;           > 30 04 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E77979F350, 16 bytes long.
 Data: <&#224; V &#247;           > E0 02 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E77979F210, 16 bytes long.
 Data: <  V &#247;           > 10 04 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E77979EE00, 16 bytes long.
 Data: <p V &#247;           > 70 04 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E77979EB30, 16 bytes long.
 Data: < &#192;T &#247;           > 18 C0 54 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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