Task 38652989

Name test_927-GPUGRID_TEST_ATM_4STEP_20261023-0-4-RND1805_2
Workunit 31592789
Created 24 Oct 2026, 4:52:22 UTC
Sent 24 Oct 2026, 5:43:27 UTC
Report deadline 29 Oct 2026, 5:43:27 UTC
Received 24 Oct 2026, 6:59:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604846
Run time 42 min 57 sec
CPU time 41 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.11 MB
Peak swap size 9.74 GB
Peak disk usage 4.01 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:18:10 (32840): wrapper (7.9.26016): starting
01:18:10 (32840): 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
01:18:11 (32840): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:18:11 (32840): 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\13\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\13\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
01:59:30 (32840): C:/Windows/system32/cmd.exe exited; CPU time 2462.734375
01:59:30 (32840): 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: 44789549 bytes.
Dumping objects ->
{3835194} normal block at 0x000002BBF4E45550, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000002BBF4E454E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000002BBF4E45470, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x000002BBF4E45400, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000002BBF4E45390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x000002BBF6AED710, 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) : {3835106} normal block at 0x000002BBF4E410E0, 8 bytes long.
 Data: <  &#224;&#244;&#187;   > 00 00 E0 F4 BB 02 00 00 
{3833957} normal block at 0x000002BBF4E41590, 8 bytes long.
 Data: < [&#188;&#246;&#187;   > 80 5B BC F6 BB 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002BBF4E362C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002BBF4E37170, 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 0x000002BBF4E46970, 16 bytes long.
 Data: <x^&#228;&#244;&#187;           > 78 5E E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BBF4E466A0, 16 bytes long.
 Data: <P^&#228;&#244;&#187;           > 50 5E E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BBF4E3E7D0, 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 0x000002BBF4E46BA0, 16 bytes long.
 Data: <(^&#228;&#244;&#187;           > 28 5E E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BBF4E467E0, 16 bytes long.
 Data: < ^&#228;&#244;&#187;           > 00 5E E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BBF4E462E0, 16 bytes long.
 Data: <&#216;]&#228;&#244;&#187;           > D8 5D E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BBF4E46F10, 16 bytes long.
 Data: <&#176;]&#228;&#244;&#187;           > B0 5D E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BBF4E45160, 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 0x000002BBF4E46790, 16 bytes long.
 Data: <H&#208;&#226;&#244;&#187;           > 48 D0 E2 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BBF4E3E770, 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 0x000002BBF4E46470, 16 bytes long.
 Data: < &#208;&#226;&#244;&#187;           > 20 D0 E2 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BBF4E46740, 16 bytes long.
 Data: <&#248;&#207;&#226;&#244;&#187;           > F8 CF E2 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BBF4E46560, 16 bytes long.
 Data: <&#208;&#207;&#226;&#244;&#187;           > D0 CF E2 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BBF4E46B50, 16 bytes long.
 Data: <&#168;&#207;&#226;&#244;&#187;           > A8 CF E2 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BBF4E46D30, 16 bytes long.
 Data: < &#207;&#226;&#244;&#187;           > 80 CF E2 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BBF4E46BF0, 16 bytes long.
 Data: <X&#207;&#226;&#244;&#187;           > 58 CF E2 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BBF4E3E470, 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 0x000002BBF4E46DD0, 16 bytes long.
 Data: <0&#207;&#226;&#244;&#187;           > 30 CF E2 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BBF4E2CF30, 320 bytes long.
 Data: <&#208;m&#228;&#244;&#187;   p&#228;&#227;&#244;&#187;   > D0 6D E4 F4 BB 02 00 00 70 E4 E3 F4 BB 02 00 00 
{274} normal block at 0x000002BBF4E46150, 16 bytes long.
 Data: < ]&#228;&#244;&#187;           > 90 5D E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BBF4E46B00, 16 bytes long.
 Data: <h]&#228;&#244;&#187;           > 68 5D E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BBF4E3E410, 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 0x000002BBF4E46330, 16 bytes long.
 Data: <@]&#228;&#244;&#187;           > 40 5D E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BBF4E3F130, 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 0x000002BBF4E46EC0, 16 bytes long.
 Data: < \&#228;&#244;&#187;           > 88 5C E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BBF4E461A0, 16 bytes long.
 Data: <`\&#228;&#244;&#187;           > 60 5C E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BBF4E46100, 16 bytes long.
 Data: <8\&#228;&#244;&#187;           > 38 5C E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BBF4E46290, 16 bytes long.
 Data: < \&#228;&#244;&#187;           > 10 5C E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BBF4E46AB0, 16 bytes long.
 Data: <&#232;[&#228;&#244;&#187;           > E8 5B E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BBF4E416D0, 16 bytes long.
 Data: <&#192;[&#228;&#244;&#187;           > C0 5B E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BBF4E41680, 16 bytes long.
 Data: <&#240;W&#228;&#244;&#187;           > F0 57 E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BBF4E457F0, 40 bytes long.
 Data: <  &#228;&#244;&#187;    &#215;&#174;&#246;&#187;   > 80 16 E4 F4 BB 02 00 00 10 D7 AE F6 BB 02 00 00 
{260} normal block at 0x000002BBF4E41270, 16 bytes long.
 Data: <&#160;[&#228;&#244;&#187;           > A0 5B E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BBF4E41720, 16 bytes long.
 Data: <x[&#228;&#244;&#187;           > 78 5B E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BBF4E3E890, 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 0x000002BBF4E40DC0, 16 bytes long.
 Data: <P[&#228;&#244;&#187;           > 50 5B E4 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002BBF4E45B50, 992 bytes long.
 Data: <&#192; &#228;&#244;&#187;    &#232;&#227;&#244;&#187;   > C0 0D E4 F4 BB 02 00 00 90 E8 E3 F4 BB 02 00 00 
{92} normal block at 0x000002BBF4E3ECB0, 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 0x000002BBF4E40B40, 16 bytes long.
 Data: <`&#209;&#226;&#244;&#187;           > 60 D1 E2 F4 BB 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002BBF4E2D160, 40 bytes long.
 Data: <@ &#228;&#244;&#187;   &#176;&#236;&#227;&#244;&#187;   > 40 0B E4 F4 BB 02 00 00 B0 EC E3 F4 BB 02 00 00 
{69} normal block at 0x000002BBF4E41450, 16 bytes long.
 Data: < &#234;^&#184;&#247;           > 80 EA 5E B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BBF4E40A00, 16 bytes long.
 Data: <@&#233;^&#184;&#247;           > 40 E9 5E B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BBF4E41540, 16 bytes long.
 Data: <&#248;W[&#184;&#247;           > F8 57 5B B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BBF4E40AF0, 16 bytes long.
 Data: <&#216;W[&#184;&#247;           > D8 57 5B B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BBF4E40910, 16 bytes long.
 Data: <P [&#184;&#247;           > 50 04 5B B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BBF4E40E60, 16 bytes long.
 Data: <0 [&#184;&#247;           > 30 04 5B B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BBF4E411D0, 16 bytes long.
 Data: <&#224; [&#184;&#247;           > E0 02 5B B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BBF4E40F00, 16 bytes long.
 Data: <  [&#184;&#247;           > 10 04 5B B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BBF4E41040, 16 bytes long.
 Data: <p [&#184;&#247;           > 70 04 5B B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BBF4E41180, 16 bytes long.
 Data: < &#192;Y&#184;&#247;           > 18 C0 59 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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