Task 38663173

Name test_641-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND1874_0
Workunit 31606396
Created 24 Oct 2026, 21:28:41 UTC
Sent 24 Oct 2026, 21:28:47 UTC
Report deadline 29 Oct 2026, 21:28:47 UTC
Received 25 Oct 2026, 1:31:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636059
Run time 1 hours 7 min 37 sec
CPU time 24 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,302.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 881.95 MB
Peak swap size 5.26 GB
Peak disk usage 4.44 GB

Stderr output

<core_client_version>7.16.7</core_client_version>
<![CDATA[
<stderr_txt>
18:26:48 (21436): wrapper (7.9.26016): starting
18:26:48 (21436): 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
18:26:50 (21436): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:26:50 (21436): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835557} normal block at 0x0000023CCBB799A0, 8 bytes long.
 Data: <  Y <   > 00 00 59 CD 3C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x0000023CCD9E7810, 1080 bytes long.
 Data: <        d       > 14 1C 00 00 CD CD CD CD 64 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000023CCBB6FF30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:20:41 (23088): wrapper (7.9.26016): starting
19:20:41 (23088): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850240} normal block at 0x00000208E65F9090, 8 bytes long.
 Data: <        > 00 00 F7 E7 08 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848653} normal block at 0x00000208E832B2A0, 1080 bytes long.
 Data: < q              > E4 71 00 00 CD CD CD CD 14 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000208E65F02F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:13:15 (25184): wrapper (7.9.26016): starting
21:13:15 (25184): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
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
21:26:34 (25184): C:/Windows/system32/cmd.exe exited; CPU time 301.140625
21:26:34 (25184): called boinc_finish(0)
0 bytes in 0 Free Blocks.
524 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: 10579746 bytes.
Dumping objects ->
{3850329} normal block at 0x000002A2A48ED730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850318} normal block at 0x000002A2A48ECEE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850307} normal block at 0x000002A2A48ED500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850296} normal block at 0x000002A2A2D12900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850285} normal block at 0x000002A2A2D123C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850254} normal block at 0x000002A2A2D37A20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850243} normal block at 0x000002A2A4916160, 134 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) : {3850240} normal block at 0x000002A2A2D08D20, 8 bytes long.
 Data: <  `&#164;&#162;   > 00 00 60 A4 A2 02 00 00 
{3849438} normal block at 0x000002A2A4916640, 134 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848654} normal block at 0x000002A2A2D08C80, 8 bytes long.
 Data: <p&#234;|&#164;&#162;   > 70 EA 7C A4 A2 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002A2A2D00510, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002A2A2CFDD40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000002A2A2D14CA0, 16 bytes long.
 Data: <&#216;R&#209;&#162;&#162;           > D8 52 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002A2A2D14890, 16 bytes long.
 Data: <&#176;R&#209;&#162;&#162;           > B0 52 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002A2A2D0E4D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000002A2A2D14340, 16 bytes long.
 Data: < R&#209;&#162;&#162;           > 88 52 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A2A2D14840, 16 bytes long.
 Data: <`R&#209;&#162;&#162;           > 60 52 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A2A2D147F0, 16 bytes long.
 Data: <8R&#209;&#162;&#162;           > 38 52 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A2A2D146B0, 16 bytes long.
 Data: < R&#209;&#162;&#162;           > 10 52 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A2A2D12430, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000002A2A2D144D0, 16 bytes long.
 Data: <&#216;&#220;&#207;&#162;&#162;           > D8 DC CF A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A2A2D0E770, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000002A2A2D14250, 16 bytes long.
 Data: <&#176;&#220;&#207;&#162;&#162;           > B0 DC CF A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A2A2D14160, 16 bytes long.
 Data: < &#220;&#207;&#162;&#162;           > 88 DC CF A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A2A2D14480, 16 bytes long.
 Data: <`&#220;&#207;&#162;&#162;           > 60 DC CF A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A2A2D147A0, 16 bytes long.
 Data: <8&#220;&#207;&#162;&#162;           > 38 DC CF A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A2A2D14B10, 16 bytes long.
 Data: < &#220;&#207;&#162;&#162;           > 10 DC CF A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A2A2D143E0, 16 bytes long.
 Data: <&#232;&#219;&#207;&#162;&#162;           > E8 DB CF A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A2A2D0DED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000002A2A2D14CF0, 16 bytes long.
 Data: <&#192;&#219;&#207;&#162;&#162;           > C0 DB CF A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A2A2CFDBC0, 320 bytes long.
 Data: <&#240;L&#209;&#162;&#162;   &#208;&#222;&#208;&#162;&#162;   > F0 4C D1 A2 A2 02 00 00 D0 DE D0 A2 A2 02 00 00 
{281} normal block at 0x000002A2A2D14390, 16 bytes long.
 Data: <&#240;Q&#209;&#162;&#162;           > F0 51 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A2A2D14200, 16 bytes long.
 Data: <&#200;Q&#209;&#162;&#162;           > C8 51 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A2A2D0E470, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000002A2A2D14C00, 16 bytes long.
 Data: <&#160;Q&#209;&#162;&#162;           > A0 51 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A2A2D0E710, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000002A2A2D14930, 16 bytes long.
 Data: <&#232;P&#209;&#162;&#162;           > E8 50 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A2A2D14070, 16 bytes long.
 Data: <&#192;P&#209;&#162;&#162;           > C0 50 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A2A2D141B0, 16 bytes long.
 Data: < P&#209;&#162;&#162;           > 98 50 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A2A2D14750, 16 bytes long.
 Data: <pP&#209;&#162;&#162;           > 70 50 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A2A2D14700, 16 bytes long.
 Data: <HP&#209;&#162;&#162;           > 48 50 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A2A2D13EE0, 16 bytes long.
 Data: < P&#209;&#162;&#162;           > 20 50 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A2A2D14430, 16 bytes long.
 Data: <&#176;'&#209;&#162;&#162;           > B0 27 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A2A2D127B0, 40 bytes long.
 Data: <0D&#209;&#162;&#162;    z&#211;&#162;&#162;   > 30 44 D1 A2 A2 02 00 00 20 7A D3 A2 A2 02 00 00 
{267} normal block at 0x000002A2A2D13F80, 16 bytes long.
 Data: < P&#209;&#162;&#162;           > 00 50 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A2A2D13E90, 16 bytes long.
 Data: <&#216;O&#209;&#162;&#162;           > D8 4F D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A2A2D0DF90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000002A2A2D145C0, 16 bytes long.
 Data: <&#176;O&#209;&#162;&#162;           > B0 4F D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A2A2D14FB0, 992 bytes long.
 Data: <&#192;E&#209;&#162;&#162;    &#223;&#208;&#162;&#162;   > C0 45 D1 A2 A2 02 00 00 90 DF D0 A2 A2 02 00 00 
{99} normal block at 0x000002A2A2D0DF30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000002A2A2D09630, 16 bytes long.
 Data: < %&#209;&#162;&#162;           > 10 25 D1 A2 A2 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000002A2A2D12510, 40 bytes long.
 Data: <0&#150;&#208;&#162;&#162;   0&#223;&#208;&#162;&#162;   > 30 96 D0 A2 A2 02 00 00 30 DF D0 A2 A2 02 00 00 
{76} normal block at 0x000002A2A2D09310, 16 bytes long.
 Data: < &#234;ld&#247;           > 80 EA 6C 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002A2A2D092C0, 16 bytes long.
 Data: <@&#233;ld&#247;           > 40 E9 6C 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002A2A2D09130, 16 bytes long.
 Data: <&#248;Wid&#247;           > F8 57 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002A2A2D08FA0, 16 bytes long.
 Data: <&#216;Wid&#247;           > D8 57 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A2A2D090E0, 16 bytes long.
 Data: <P id&#247;           > 50 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A2A2D094F0, 16 bytes long.
 Data: <0 id&#247;           > 30 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A2A2D091D0, 16 bytes long.
 Data: <&#224; id&#247;           > E0 02 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A2A2D09360, 16 bytes long.
 Data: <  id&#247;           > 10 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A2A2D08AA0, 16 bytes long.
 Data: <p id&#247;           > 70 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A2A2D096D0, 16 bytes long.
 Data: < &#192;gd&#247;           > 18 C0 67 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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