Task 38698519

Name test_458-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND1589_1
Workunit 31630206
Created 2 Nov 2026, 16:55:38 UTC
Sent 2 Nov 2026, 16:55:43 UTC
Report deadline 7 Nov 2026, 16:55:43 UTC
Received 2 Nov 2026, 18:55:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 23 min 28 sec
CPU time 23 min 28 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 83,070.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 735.41 MB
Peak swap size 13.14 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:28:04 (29920): wrapper (7.9.26016): starting
10:28:04 (29920): 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
10:28:07 (29920): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:28:07 (29920): 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
10:54:23 (29920): C:/Windows/system32/cmd.exe exited; CPU time 1408.531250
10:54:23 (29920): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 17404067 bytes.
Dumping objects ->
{3835241} normal block at 0x000002356FEA4C90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000002356FEA4C20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000002356FEA4BB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835208} normal block at 0x000002356FEA4D00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000002356FEA4B40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835166} normal block at 0x0000023571D8BD00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x0000023571CB0AB0, 155 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) : {3835151} normal block at 0x000002356FE9F100, 8 bytes long.
 Data: <  ;p5   > 00 00 3B 70 35 02 00 00 
{3834548} normal block at 0x0000023571CB0110, 155 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 0x000002356FE9F880, 8 bytes long.
 Data: <&#176;&#227;&#201;q5   > B0 E3 C9 71 35 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002356FEA0B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002356FE96040, 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 0x000002356FEA6530, 16 bytes long.
 Data: <&#184;i&#234;o5           > B8 69 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002356FEA5B30, 16 bytes long.
 Data: < i&#234;o5           > 90 69 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002356FEA02E0, 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 0x000002356FEA5AE0, 16 bytes long.
 Data: <hi&#234;o5           > 68 69 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002356FEA6260, 16 bytes long.
 Data: <@i&#234;o5           > 40 69 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002356FEA5BD0, 16 bytes long.
 Data: < i&#234;o5           > 18 69 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002356FEA6300, 16 bytes long.
 Data: <&#240;h&#234;o5           > F0 68 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002356FEA4A60, 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 0x000002356FEA59A0, 16 bytes long.
 Data: <&#248;&#181;&#232;o5           > F8 B5 E8 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002356FEA0280, 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 0x000002356FEA5B80, 16 bytes long.
 Data: <&#208;&#181;&#232;o5           > D0 B5 E8 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002356FEA5E00, 16 bytes long.
 Data: <&#168;&#181;&#232;o5           > A8 B5 E8 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002356FEA5950, 16 bytes long.
 Data: < &#181;&#232;o5           > 80 B5 E8 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002356FEA5900, 16 bytes long.
 Data: <X&#181;&#232;o5           > 58 B5 E8 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002356FEA5DB0, 16 bytes long.
 Data: <0&#181;&#232;o5           > 30 B5 E8 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002356FEA58B0, 16 bytes long.
 Data: < &#181;&#232;o5           > 08 B5 E8 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002356FEA0400, 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 0x000002356FEA5CC0, 16 bytes long.
 Data: <&#224;&#180;&#232;o5           > E0 B4 E8 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002356FE8B4E0, 320 bytes long.
 Data: <&#192;\&#234;o5     &#234;o5   > C0 5C EA 6F 35 02 00 00 00 04 EA 6F 35 02 00 00 
{274} normal block at 0x000002356FEA5D10, 16 bytes long.
 Data: <&#208;h&#234;o5           > D0 68 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002356FEA6350, 16 bytes long.
 Data: <&#168;h&#234;o5           > A8 68 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002356FE9FD40, 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 0x000002356FEA63F0, 16 bytes long.
 Data: < h&#234;o5           > 80 68 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002356FEA06A0, 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 0x000002356FEA5720, 16 bytes long.
 Data: <&#200;g&#234;o5           > C8 67 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002356FEA56D0, 16 bytes long.
 Data: <&#160;g&#234;o5           > A0 67 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002356FEA6170, 16 bytes long.
 Data: <xg&#234;o5           > 78 67 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002356FEA6080, 16 bytes long.
 Data: <Pg&#234;o5           > 50 67 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002356FEA5C70, 16 bytes long.
 Data: <(g&#234;o5           > 28 67 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002356FEA6120, 16 bytes long.
 Data: < g&#234;o5           > 00 67 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002356FEA5D60, 16 bytes long.
 Data: <pM&#234;o5           > 70 4D EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002356FEA4D70, 40 bytes long.
 Data: <`]&#234;o5    &#189;&#216;q5   > 60 5D EA 6F 35 02 00 00 00 BD D8 71 35 02 00 00 
{260} normal block at 0x000002356FEA6210, 16 bytes long.
 Data: <&#224;f&#234;o5           > E0 66 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002356FEA5860, 16 bytes long.
 Data: <&#184;f&#234;o5           > B8 66 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002356FEA0880, 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 0x000002356FEA5A40, 16 bytes long.
 Data: < f&#234;o5           > 90 66 EA 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002356FEA6690, 992 bytes long.
 Data: <@Z&#234;o5     &#234;o5   > 40 5A EA 6F 35 02 00 00 80 08 EA 6F 35 02 00 00 
{92} normal block at 0x000002356FE9FA40, 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 0x000002356FE9F0B0, 16 bytes long.
 Data: <&#192;&#199;&#232;o5           > C0 C7 E8 6F 35 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002356FE8C7C0, 40 bytes long.
 Data: <&#176;&#240;&#233;o5   @&#250;&#233;o5   > B0 F0 E9 6F 35 02 00 00 40 FA E9 6F 35 02 00 00 
{69} normal block at 0x000002356FE9ECF0, 16 bytes long.
 Data: < &#234;W &#247;           > 80 EA 57 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002356FE9F470, 16 bytes long.
 Data: <@&#233;W &#247;           > 40 E9 57 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002356FE9F290, 16 bytes long.
 Data: <&#248;WT &#247;           > F8 57 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002356FE9F560, 16 bytes long.
 Data: <&#216;WT &#247;           > D8 57 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002356FE9EF20, 16 bytes long.
 Data: <P T &#247;           > 50 04 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002356FE9EFC0, 16 bytes long.
 Data: <0 T &#247;           > 30 04 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002356FE9F150, 16 bytes long.
 Data: <&#224; T &#247;           > E0 02 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002356FE9F6F0, 16 bytes long.
 Data: <  T &#247;           > 10 04 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002356FE9F740, 16 bytes long.
 Data: <p T &#247;           > 70 04 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002356FE9F510, 16 bytes long.
 Data: < &#192;R &#247;           > 18 C0 52 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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