Task 38664957

Name test_385-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND2701_0
Workunit 31608080
Created 25 Oct 2026, 0:26:09 UTC
Sent 25 Oct 2026, 0:26:23 UTC
Report deadline 30 Oct 2026, 0:26:23 UTC
Received 25 Oct 2026, 5:05:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618813
Run time 4 hours 39 min 15 sec
CPU time 4 hours 39 min 21 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 86,019.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.29 MB
Peak swap size 13.19 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:30:55 (10192): wrapper (7.9.26016): starting
20:30:55 (10192): 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
20:30:56 (10192): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:30:56 (10192): 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
01:05:18 (10192): C:/Windows/system32/cmd.exe exited; CPU time 16761.296875
01:05:18 (10192): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 524576309 bytes.
Dumping objects ->
{3835426} normal block at 0x000001A75A1E0A00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835415} normal block at 0x000001A75A1E0920, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835404} normal block at 0x000001A75A1E11E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835393} normal block at 0x000001A75A1E1250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000001A75A1E1560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835351} normal block at 0x000001A75851F4B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835340} normal block at 0x000001A758555010, 140 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) : {3835337} normal block at 0x000001A7584ED150, 8 bytes long.
 Data: <  &#246;Y&#167;   > 00 00 F6 59 A7 01 00 00 
{3834683} normal block at 0x000001A7585547F0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834035} normal block at 0x000001A7584EC890, 8 bytes long.
 Data: <&#224;&#217;\X&#167;   > E0 D9 5C 58 A7 01 00 00 
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x000001A7584DE5F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{334} normal block at 0x000001A7584E44F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{333} normal block at 0x000001A7584FBC70, 16 bytes long.
 Data: <H}OX&#167;           > 48 7D 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x000001A7584FB220, 16 bytes long.
 Data: < }OX&#167;           > 20 7D 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{331} normal block at 0x000001A7584F3C70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{330} normal block at 0x000001A7584FBB30, 16 bytes long.
 Data: <&#248;|OX&#167;           > F8 7C 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x000001A7584FB8B0, 16 bytes long.
 Data: <&#208;|OX&#167;           > D0 7C 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{328} normal block at 0x000001A7584FB7C0, 16 bytes long.
 Data: <&#168;|OX&#167;           > A8 7C 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x000001A7584FBCC0, 16 bytes long.
 Data: < |OX&#167;           > 80 7C 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{326} normal block at 0x000001A7584F8F70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{325} normal block at 0x000001A7584FB770, 16 bytes long.
 Data: <&#248;&#246;MX&#167;           > F8 F6 4D 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x000001A7584F4150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{323} normal block at 0x000001A7584FB950, 16 bytes long.
 Data: <&#208;&#246;MX&#167;           > D0 F6 4D 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x000001A7584FB180, 16 bytes long.
 Data: <&#168;&#246;MX&#167;           > A8 F6 4D 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x000001A7584FB810, 16 bytes long.
 Data: < &#246;MX&#167;           > 80 F6 4D 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x000001A7584FB360, 16 bytes long.
 Data: <X&#246;MX&#167;           > 58 F6 4D 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x000001A7584FBEF0, 16 bytes long.
 Data: <0&#246;MX&#167;           > 30 F6 4D 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x000001A7584FBE00, 16 bytes long.
 Data: < &#246;MX&#167;           > 08 F6 4D 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{316} normal block at 0x000001A7584F4390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{315} normal block at 0x000001A7584FBA40, 16 bytes long.
 Data: <&#224;&#245;MX&#167;           > E0 F5 4D 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x000001A7584DF5E0, 320 bytes long.
 Data: <@&#186;OX&#167;    COX&#167;   > 40 BA 4F 58 A7 01 00 00 90 43 4F 58 A7 01 00 00 
{313} normal block at 0x000001A7584FB4A0, 16 bytes long.
 Data: <`|OX&#167;           > 60 7C 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001A7584FB720, 16 bytes long.
 Data: <8|OX&#167;           > 38 7C 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001A7584F4030, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{310} normal block at 0x000001A7584FB3B0, 16 bytes long.
 Data: < |OX&#167;           > 10 7C 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001A7584F3DF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{308} normal block at 0x000001A7584FB1D0, 16 bytes long.
 Data: <X{OX&#167;           > 58 7B 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001A7584FB9A0, 16 bytes long.
 Data: <0{OX&#167;           > 30 7B 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001A7584FB130, 16 bytes long.
 Data: < {OX&#167;           > 08 7B 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001A7584FB090, 16 bytes long.
 Data: <&#224;zOX&#167;           > E0 7A 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001A7584FBF40, 16 bytes long.
 Data: <&#184;zOX&#167;           > B8 7A 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001A7584FBE50, 16 bytes long.
 Data: < zOX&#167;           > 90 7A 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001A7584FBEA0, 16 bytes long.
 Data: <  OX&#167;           > 00 8F 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001A7584F8F00, 40 bytes long.
 Data: <&#160;&#190;OX&#167;   &#176;&#244;QX&#167;   > A0 BE 4F 58 A7 01 00 00 B0 F4 51 58 A7 01 00 00 
{299} normal block at 0x000001A7584FB590, 16 bytes long.
 Data: <pzOX&#167;           > 70 7A 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A7584FB900, 16 bytes long.
 Data: <HzOX&#167;           > 48 7A 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A7584F3FD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{296} normal block at 0x000001A7584FBDB0, 16 bytes long.
 Data: < zOX&#167;           > 20 7A 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A7584F7A20, 992 bytes long.
 Data: <&#176;&#189;OX&#167;   &#208;?OX&#167;   > B0 BD 4F 58 A7 01 00 00 D0 3F 4F 58 A7 01 00 00 
{131} normal block at 0x000001A7584F4690, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{130} normal block at 0x000001A7584EC930, 16 bytes long.
 Data: < &#139;OX&#167;           > 10 8B 4F 58 A7 01 00 00 00 00 00 00 00 00 00 00 
{129} normal block at 0x000001A7584F8B10, 40 bytes long.
 Data: <0&#201;NX&#167;    FOX&#167;   > 30 C9 4E 58 A7 01 00 00 90 46 4F 58 A7 01 00 00 
{108} normal block at 0x000001A7584ED1A0, 16 bytes long.
 Data: < &#234;&#134; &#247;           > 80 EA 86 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{107} normal block at 0x000001A7584ED010, 16 bytes long.
 Data: <@&#233;&#134; &#247;           > 40 E9 86 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000001A7584ECE80, 16 bytes long.
 Data: <&#248;W&#131; &#247;           > F8 57 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000001A7584ED290, 16 bytes long.
 Data: <&#216;W&#131; &#247;           > D8 57 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000001A7584ECE30, 16 bytes long.
 Data: <P &#131; &#247;           > 50 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x000001A7584EC9D0, 16 bytes long.
 Data: <0 &#131; &#247;           > 30 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000001A7584EC840, 16 bytes long.
 Data: <&#224; &#131; &#247;           > E0 02 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x000001A7584ECC50, 16 bytes long.
 Data: <  &#131; &#247;           > 10 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001A7584ED650, 16 bytes long.
 Data: <p &#131; &#247;           > 70 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001A7584EC8E0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 81 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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