Task 38656766

Name test_217-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND7386_0
Workunit 31600470
Created 24 Oct 2026, 10:59:20 UTC
Sent 24 Oct 2026, 11:01:46 UTC
Report deadline 29 Oct 2026, 11:01:46 UTC
Received 24 Oct 2026, 11:46:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556534
Run time 39 min 32 sec
CPU time 35 min 57 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.93 MB
Peak swap size 5.35 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:08:00 (32880): wrapper (7.9.26016): starting
13:08:00 (32880): 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
13:08:02 (32880): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:08:02 (32880): 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
13:45:44 (32880): C:/Windows/system32/cmd.exe exited; CPU time 2157.015625
13:45:44 (32880): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 52007742 bytes.
Dumping objects ->
{3835369} normal block at 0x0000017C65611090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835358} normal block at 0x0000017C65610BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835347} normal block at 0x0000017C65610A00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835336} normal block at 0x0000017C65611410, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x0000017C656107D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835294} normal block at 0x0000017C65707D40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835283} normal block at 0x0000017C65720280, 85 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) : {3835280} normal block at 0x0000017C639E94C0, 8 bytes long.
 Data: <  &#155;c|   > 00 00 9B 63 7C 01 00 00 
{3834623} normal block at 0x0000017C6571FEC0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x0000017C639E96A0, 8 bytes long.
 Data: <&#176;uye|   > B0 75 79 65 7C 01 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000017C639F4F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000017C639F8090, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x0000017C639F6960, 16 bytes long.
 Data: <&#248;w&#159;c|           > F8 77 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000017C639F68C0, 16 bytes long.
 Data: <&#208;w&#159;c|           > D0 77 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000017C639EE100, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x0000017C639F6870, 16 bytes long.
 Data: <&#168;w&#159;c|           > A8 77 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000017C639F6A50, 16 bytes long.
 Data: < w&#159;c|           > 80 77 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000017C639F6280, 16 bytes long.
 Data: <Xw&#159;c|           > 58 77 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000017C639F6190, 16 bytes long.
 Data: <0w&#159;c|           > 30 77 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000017C639EF730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x0000017C639F6230, 16 bytes long.
 Data: <&#248;]&#159;c|           > F8 5D 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000017C639EEC40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x0000017C639F6500, 16 bytes long.
 Data: <&#208;]&#159;c|           > D0 5D 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017C639F6320, 16 bytes long.
 Data: <&#168;]&#159;c|           > A8 5D 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017C639F6140, 16 bytes long.
 Data: < ]&#159;c|           > 80 5D 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017C639F62D0, 16 bytes long.
 Data: <X]&#159;c|           > 58 5D 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017C639F60F0, 16 bytes long.
 Data: <0]&#159;c|           > 30 5D 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017C639F6000, 16 bytes long.
 Data: < ]&#159;c|           > 08 5D 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017C639EE760, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x0000017C639F6A00, 16 bytes long.
 Data: <&#224;\&#159;c|           > E0 5C 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017C639F5CE0, 320 bytes long.
 Data: < j&#159;c|   `&#231;&#158;c|   > 00 6A 9F 63 7C 01 00 00 60 E7 9E 63 7C 01 00 00 
{290} normal block at 0x0000017C639F5FB0, 16 bytes long.
 Data: < w&#159;c|           > 10 77 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017C639F6E60, 16 bytes long.
 Data: <&#232;v&#159;c|           > E8 76 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017C639EEE20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x0000017C639F6CD0, 16 bytes long.
 Data: <&#192;v&#159;c|           > C0 76 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017C639EEEE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x0000017C639F6820, 16 bytes long.
 Data: < v&#159;c|           > 08 76 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017C639F6730, 16 bytes long.
 Data: <&#224;u&#159;c|           > E0 75 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017C639F5F60, 16 bytes long.
 Data: <&#184;u&#159;c|           > B8 75 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017C639F6E10, 16 bytes long.
 Data: < u&#159;c|           > 90 75 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017C639F67D0, 16 bytes long.
 Data: <hu&#159;c|           > 68 75 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017C639F6DC0, 16 bytes long.
 Data: <@u&#159;c|           > 40 75 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017C639F6D70, 16 bytes long.
 Data: <&#192;&#246;&#158;c|           > C0 F6 9E 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017C639EF6C0, 40 bytes long.
 Data: <pm&#159;c|   @}pe|   > 70 6D 9F 63 7C 01 00 00 40 7D 70 65 7C 01 00 00 
{276} normal block at 0x0000017C639F64B0, 16 bytes long.
 Data: < u&#159;c|           > 20 75 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017C639F69B0, 16 bytes long.
 Data: <&#248;t&#159;c|           > F8 74 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017C639EE5E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x0000017C639F60A0, 16 bytes long.
 Data: <&#208;t&#159;c|           > D0 74 9F 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017C639F74D0, 992 bytes long.
 Data: <&#160;`&#159;c|   &#224;&#229;&#158;c|   > A0 60 9F 63 7C 01 00 00 E0 E5 9E 63 7C 01 00 00 
{108} normal block at 0x0000017C639EE400, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x0000017C639E9650, 16 bytes long.
 Data: < &#244;&#158;c|           > 90 F4 9E 63 7C 01 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x0000017C639EF490, 40 bytes long.
 Data: <P&#150;&#158;c|    &#228;&#158;c|   > 50 96 9E 63 7C 01 00 00 00 E4 9E 63 7C 01 00 00 
{85} normal block at 0x0000017C639E9D80, 16 bytes long.
 Data: < &#234;i &#246;           > 80 EA 69 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000017C639E9560, 16 bytes long.
 Data: <@&#233;i &#246;           > 40 E9 69 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000017C639E9740, 16 bytes long.
 Data: <&#248;Wf &#246;           > F8 57 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000017C639E9BF0, 16 bytes long.
 Data: <&#216;Wf &#246;           > D8 57 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000017C639EA3C0, 16 bytes long.
 Data: <P f &#246;           > 50 04 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000017C639E9F60, 16 bytes long.
 Data: <0 f &#246;           > 30 04 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000017C639E99C0, 16 bytes long.
 Data: <&#224; f &#246;           > E0 02 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000017C639EA320, 16 bytes long.
 Data: <  f &#246;           > 10 04 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000017C639E97E0, 16 bytes long.
 Data: <p f &#246;           > 70 04 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000017C639E9A10, 16 bytes long.
 Data: < &#192;d &#246;           > 18 C0 64 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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