Task 38677597

Name test_658-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND9199_0
Workunit 31619463
Created 26 Oct 2026, 14:47:39 UTC
Sent 26 Oct 2026, 14:47:46 UTC
Report deadline 31 Oct 2026, 14:47:46 UTC
Received 26 Oct 2026, 15:18:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632103
Run time 29 min 52 sec
CPU time 29 min 33 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,329.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.20 MB
Peak swap size 9.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:48:52 (12728): wrapper (7.9.26016): starting
15:48:52 (12728): 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
15:48:53 (12728): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:48:53 (12728): 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
16:17:57 (12728): C:/Windows/system32/cmd.exe exited; CPU time 1773.828125
16:17:57 (12728): 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: 20760753 bytes.
Dumping objects ->
{3835245} normal block at 0x000001CDE6910AE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001CDE6910D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001CDE6911100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835212} normal block at 0x000001CDE69115D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000001CDE6910DF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835170} normal block at 0x000001CDE69CB710, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x000001CDE4D89490, 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) : {3835156} normal block at 0x000001CDE4D27020, 8 bytes long.
 Data: <  &#203;&#228;&#205;   > 00 00 CB E4 CD 01 00 00 
{3834558} normal block at 0x000001CDE4D8A260, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001CDE4D26F80, 8 bytes long.
 Data: <pt&#162;&#230;&#205;   > 70 74 A2 E6 CD 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001CDE4D31120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001CDE4D15DB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001CDE4D32660, 16 bytes long.
 Data: < 8&#211;&#228;&#205;           > 98 38 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CDE4D32D90, 16 bytes long.
 Data: <p8&#211;&#228;&#205;           > 70 38 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CDE4D2C970, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001CDE4D327A0, 16 bytes long.
 Data: <H8&#211;&#228;&#205;           > 48 38 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CDE4D32A20, 16 bytes long.
 Data: < 8&#211;&#228;&#205;           > 20 38 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CDE4D32610, 16 bytes long.
 Data: <&#248;7&#211;&#228;&#205;           > F8 37 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CDE4D325C0, 16 bytes long.
 Data: <&#208;7&#211;&#228;&#205;           > D0 37 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CDE4D2B6D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001CDE4D32250, 16 bytes long.
 Data: <H]&#209;&#228;&#205;           > 48 5D D1 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CDE4D2CC70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001CDE4D32570, 16 bytes long.
 Data: < ]&#209;&#228;&#205;           > 20 5D D1 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CDE4D32CF0, 16 bytes long.
 Data: <&#248;\&#209;&#228;&#205;           > F8 5C D1 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CDE4D32520, 16 bytes long.
 Data: <&#208;\&#209;&#228;&#205;           > D0 5C D1 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CDE4D32CA0, 16 bytes long.
 Data: <&#168;\&#209;&#228;&#205;           > A8 5C D1 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CDE4D321B0, 16 bytes long.
 Data: < \&#209;&#228;&#205;           > 80 5C D1 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CDE4D32200, 16 bytes long.
 Data: <X\&#209;&#228;&#205;           > 58 5C D1 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CDE4D2D630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001CDE4D32930, 16 bytes long.
 Data: <0\&#209;&#228;&#205;           > 30 5C D1 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CDE4D15C30, 320 bytes long.
 Data: <0)&#211;&#228;&#205;   0&#214;&#210;&#228;&#205;   > 30 29 D3 E4 CD 01 00 00 30 D6 D2 E4 CD 01 00 00 
{279} normal block at 0x000001CDE4D33100, 16 bytes long.
 Data: <&#176;7&#211;&#228;&#205;           > B0 37 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CDE4D32D40, 16 bytes long.
 Data: < 7&#211;&#228;&#205;           > 88 37 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CDE4D2C9D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001CDE4D32980, 16 bytes long.
 Data: <`7&#211;&#228;&#205;           > 60 37 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CDE4D2D5D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001CDE4D324D0, 16 bytes long.
 Data: <&#168;6&#211;&#228;&#205;           > A8 36 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CDE4D33060, 16 bytes long.
 Data: < 6&#211;&#228;&#205;           > 80 36 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CDE4D32480, 16 bytes long.
 Data: <X6&#211;&#228;&#205;           > 58 36 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CDE4D32700, 16 bytes long.
 Data: <06&#211;&#228;&#205;           > 30 36 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CDE4D33010, 16 bytes long.
 Data: < 6&#211;&#228;&#205;           > 08 36 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CDE4D32FC0, 16 bytes long.
 Data: <&#224;5&#211;&#228;&#205;           > E0 35 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CDE4D32B10, 16 bytes long.
 Data: <&#240;&#181;&#210;&#228;&#205;           > F0 B5 D2 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CDE4D2B5F0, 40 bytes long.
 Data: < +&#211;&#228;&#205;    &#183;&#156;&#230;&#205;   > 10 2B D3 E4 CD 01 00 00 10 B7 9C E6 CD 01 00 00 
{265} normal block at 0x000001CDE4D32750, 16 bytes long.
 Data: <&#192;5&#211;&#228;&#205;           > C0 35 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CDE4D32430, 16 bytes long.
 Data: < 5&#211;&#228;&#205;           > 98 35 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CDE4D2CE50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001CDE4D32C50, 16 bytes long.
 Data: <p5&#211;&#228;&#205;           > 70 35 D3 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CDE4D33570, 992 bytes long.
 Data: <P,&#211;&#228;&#205;   P&#206;&#210;&#228;&#205;   > 50 2C D3 E4 CD 01 00 00 50 CE D2 E4 CD 01 00 00 
{97} normal block at 0x000001CDE4D2D2D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001CDE4D27110, 16 bytes long.
 Data: < &#185;&#210;&#228;&#205;           > 00 B9 D2 E4 CD 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001CDE4D2B900, 40 bytes long.
 Data: < q&#210;&#228;&#205;   &#208;&#210;&#210;&#228;&#205;   > 10 71 D2 E4 CD 01 00 00 D0 D2 D2 E4 CD 01 00 00 
{74} normal block at 0x000001CDE4D27340, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 90 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CDE4D266C0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 90 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CDE4D26B70, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CDE4D26AD0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CDE4D26990, 16 bytes long.
 Data: <P   &#246;           > 50 04 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CDE4D26C60, 16 bytes long.
 Data: <0   &#246;           > 30 04 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CDE4D27250, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CDE4D26A80, 16 bytes long.
 Data: <    &#246;           > 10 04 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CDE4D26FD0, 16 bytes long.
 Data: <p   &#246;           > 70 04 8D 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CDE4D26CB0, 16 bytes long.
 Data: < &#192;&#139; &#246;           > 18 C0 8B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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