Task 38684771

Name test_665-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND8929_0
Workunit 31626275
Created 27 Oct 2026, 17:54:08 UTC
Sent 27 Oct 2026, 17:54:13 UTC
Report deadline 1 Nov 2026, 17:54:13 UTC
Received 28 Oct 2026, 16:01:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590858
Run time 26 min 52 sec
CPU time 21 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,266.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.20 MB
Peak swap size 3.97 GB
Peak disk usage 4.44 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
19:18:09 (21764): wrapper (7.9.26016): starting
19:18:09 (21764): 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
19:18:11 (21764): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:18:11 (21764): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835415} normal block at 0x000002511236DB90, 8 bytes long.
 Data: <  j Q   > 00 00 6A 12 51 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000025113DFEA90, 1080 bytes long.
 Data: <                > B8 19 00 00 CD CD CD CD E0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000025112372620, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:32:48 (4808): wrapper (7.9.26016): starting
20:32:48 (4808): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850098} normal block at 0x000001D1596CECB0, 8 bytes long.
 Data: <   Y    > 00 00 B4 59 D1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848645} normal block at 0x000001D1596D4810, 1080 bytes long.
 Data: <d       <       > 64 1A 00 00 CD CD CD CD 3C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D1596C00C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:54:17 (15836): wrapper (7.9.26016): starting
16:54:17 (15836): 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\0\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
17:00:48 (15836): C:/Windows/system32/cmd.exe exited; CPU time 369.156250
17:00:48 (15836): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 6779936 bytes.
Dumping objects ->
{3850186} normal block at 0x000001F5FF65D8A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850175} normal block at 0x000001F5FF65DC90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850164} normal block at 0x000001F5FF65E4E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850153} normal block at 0x000001F5FF65DFA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850142} normal block at 0x000001F5FF5876E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850111} normal block at 0x000001F5FFE1A380, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3850098} normal block at 0x000001F5FF57DE60, 8 bytes long.
 Data: <  &#167;&#255;&#245;   > 00 00 A7 FF F5 01 00 00 
{3848646} normal block at 0x000001F5FF57D960, 8 bytes long.
 Data: <`&#139;&#234;&#255;&#245;   > 60 8B EA FF F5 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F5FF581C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F5FF576430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001F5FF588AB0, 16 bytes long.
 Data: <8 X&#255;&#245;           > 38 8F 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F5FF587E30, 16 bytes long.
 Data: <  X&#255;&#245;           > 10 8F 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F5FF57FCE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001F5FF588330, 16 bytes long.
 Data: <&#232;&#142;X&#255;&#245;           > E8 8E 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F5FF588B00, 16 bytes long.
 Data: <&#192;&#142;X&#255;&#245;           > C0 8E 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F5FF588010, 16 bytes long.
 Data: < &#142;X&#255;&#245;           > 98 8E 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F5FF5886F0, 16 bytes long.
 Data: <p&#142;X&#255;&#245;           > 70 8E 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F5FF5874B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001F5FF587E80, 16 bytes long.
 Data: <h&#151;W&#255;&#245;           > 68 97 57 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F5FF57FEC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001F5FF5887E0, 16 bytes long.
 Data: <@&#151;W&#255;&#245;           > 40 97 57 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F5FF588650, 16 bytes long.
 Data: < &#151;W&#255;&#245;           > 18 97 57 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F5FF588100, 16 bytes long.
 Data: <&#240;&#150;W&#255;&#245;           > F0 96 57 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F5FF587D40, 16 bytes long.
 Data: <&#200;&#150;W&#255;&#245;           > C8 96 57 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F5FF588600, 16 bytes long.
 Data: <&#160;&#150;W&#255;&#245;           > A0 96 57 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F5FF587FC0, 16 bytes long.
 Data: <x&#150;W&#255;&#245;           > 78 96 57 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F5FF57F8C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001F5FF587ED0, 16 bytes long.
 Data: <P&#150;W&#255;&#245;           > 50 96 57 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F5FF579650, 320 bytes long.
 Data: <&#208;~X&#255;&#245;   &#192;&#248;W&#255;&#245;   > D0 7E 58 FF F5 01 00 00 C0 F8 57 FF F5 01 00 00 
{277} normal block at 0x000001F5FF588790, 16 bytes long.
 Data: <P&#142;X&#255;&#245;           > 50 8E 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F5FF5882E0, 16 bytes long.
 Data: <(&#142;X&#255;&#245;           > 28 8E 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F5FF57FC80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001F5FF5885B0, 16 bytes long.
 Data: < &#142;X&#255;&#245;           > 00 8E 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F5FF580640, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001F5FF588A60, 16 bytes long.
 Data: <H X&#255;&#245;           > 48 8D 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F5FF588290, 16 bytes long.
 Data: <  X&#255;&#245;           > 20 8D 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F5FF5881F0, 16 bytes long.
 Data: <&#248;&#140;X&#255;&#245;           > F8 8C 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F5FF587CF0, 16 bytes long.
 Data: <&#208;&#140;X&#255;&#245;           > D0 8C 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F5FF587CA0, 16 bytes long.
 Data: <&#168;&#140;X&#255;&#245;           > A8 8C 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F5FF588240, 16 bytes long.
 Data: < &#140;X&#255;&#245;           > 80 8C 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F5FF587C50, 16 bytes long.
 Data: < yX&#255;&#245;           > 80 79 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F5FF587980, 40 bytes long.
 Data: <P|X&#255;&#245;    &#163;&#225;&#255;&#245;   > 50 7C 58 FF F5 01 00 00 80 A3 E1 FF F5 01 00 00 
{263} normal block at 0x000001F5FF588BA0, 16 bytes long.
 Data: <`&#140;X&#255;&#245;           > 60 8C 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F5FF588510, 16 bytes long.
 Data: <8&#140;X&#255;&#245;           > 38 8C 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F5FF57FBC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001F5FF588150, 16 bytes long.
 Data: < &#140;X&#255;&#245;           > 10 8C 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F5FF588C10, 992 bytes long.
 Data: <P X&#255;&#245;   &#192;&#251;W&#255;&#245;   > 50 81 58 FF F5 01 00 00 C0 FB 57 FF F5 01 00 00 
{95} normal block at 0x000001F5FF5802E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001F5FF57DA50, 16 bytes long.
 Data: < yX&#255;&#245;           > 10 79 58 FF F5 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F5FF587910, 40 bytes long.
 Data: <P&#218;W&#255;&#245;   &#224; X&#255;&#245;   > 50 DA 57 FF F5 01 00 00 E0 02 58 FF F5 01 00 00 
{72} normal block at 0x000001F5FF57E090, 16 bytes long.
 Data: < &#234; p&#247;           > 80 EA 20 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F5FF57E630, 16 bytes long.
 Data: <@&#233; p&#247;           > 40 E9 20 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F5FF57E6D0, 16 bytes long.
 Data: <&#248;W p&#247;           > F8 57 1D 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F5FF57D9B0, 16 bytes long.
 Data: <&#216;W p&#247;           > D8 57 1D 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F5FF57E720, 16 bytes long.
 Data: <P  p&#247;           > 50 04 1D 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F5FF57DC30, 16 bytes long.
 Data: <0  p&#247;           > 30 04 1D 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F5FF57E680, 16 bytes long.
 Data: <&#224;  p&#247;           > E0 02 1D 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F5FF57E810, 16 bytes long.
 Data: <   p&#247;           > 10 04 1D 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F5FF57E540, 16 bytes long.
 Data: <p  p&#247;           > 70 04 1D 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F5FF57E7C0, 16 bytes long.
 Data: < &#192; p&#247;           > 18 C0 1B 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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