Task 38678600

Name test_544-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND2259_0
Workunit 31620413
Created 26 Oct 2026, 17:55:40 UTC
Sent 26 Oct 2026, 17:55:46 UTC
Report deadline 31 Oct 2026, 17:55:46 UTC
Received 26 Oct 2026, 18:28:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648578
Run time 25 min 16 sec
CPU time 23 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,163.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.05 MB
Peak swap size 6.88 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:02:45 (2360): wrapper (7.9.26016): starting
19:02:45 (2360): 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
19:02:46 (2360): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:02:46 (2360): 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.
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
19:27:14 (2360): C:/Windows/system32/cmd.exe exited; CPU time 1423.437500
19:27:14 (2360): called boinc_finish(0)
0 bytes in 0 Free Blocks.
422 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: 20983088 bytes.
Dumping objects ->
{3835554} normal block at 0x000001957777FF80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x0000019575B24DA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x0000019575B24EF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835521} normal block at 0x0000019575B24D30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x0000019575B24CC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835479} normal block at 0x00000195777F6580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x0000019575B16350, 83 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) : {3835465} normal block at 0x0000019575B1F580, 8 bytes long.
 Data: <  &#249;u&#149;   > 00 00 F9 75 95 01 00 00 
{3834684} normal block at 0x0000019575B15ED0, 83 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000019575B1F350, 8 bytes long.
 Data: <&#192;X w&#149;   > C0 58 88 77 95 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019575B20CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019575B15E40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000019575B25EC0, 16 bytes long.
 Data: <Xg u&#149;           > 58 67 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019575B25B50, 16 bytes long.
 Data: <0g u&#149;           > 30 67 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019575B1FF70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000019575B25560, 16 bytes long.
 Data: < g u&#149;           > 08 67 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019575B26140, 16 bytes long.
 Data: <&#224;f u&#149;           > E0 66 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019575B260F0, 16 bytes long.
 Data: <&#184;f u&#149;           > B8 66 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019575B25A60, 16 bytes long.
 Data: < f u&#149;           > 90 66 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019575B24BE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000019575B261E0, 16 bytes long.
 Data: <&#248;&#233;&#176;u&#149;           > F8 E9 B0 75 95 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019575B207B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000019575B260A0, 16 bytes long.
 Data: <&#208;&#233;&#176;u&#149;           > D0 E9 B0 75 95 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019575B25AB0, 16 bytes long.
 Data: <&#168;&#233;&#176;u&#149;           > A8 E9 B0 75 95 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019575B26370, 16 bytes long.
 Data: < &#233;&#176;u&#149;           > 80 E9 B0 75 95 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019575B262D0, 16 bytes long.
 Data: <X&#233;&#176;u&#149;           > 58 E9 B0 75 95 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019575B25E70, 16 bytes long.
 Data: <0&#233;&#176;u&#149;           > 30 E9 B0 75 95 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019575B26050, 16 bytes long.
 Data: < &#233;&#176;u&#149;           > 08 E9 B0 75 95 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019575B1FCD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000019575B25F10, 16 bytes long.
 Data: <&#224;&#232;&#176;u&#149;           > E0 E8 B0 75 95 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019575B0E8E0, 320 bytes long.
 Data: < _ u&#149;   &#208;&#252;&#177;u&#149;   > 10 5F B2 75 95 01 00 00 D0 FC B1 75 95 01 00 00 
{274} normal block at 0x0000019575B25A10, 16 bytes long.
 Data: <pf u&#149;           > 70 66 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019575B25740, 16 bytes long.
 Data: <Hf u&#149;           > 48 66 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019575B1FA30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000019575B259C0, 16 bytes long.
 Data: < f u&#149;           > 20 66 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019575B20030, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000019575B25650, 16 bytes long.
 Data: <he u&#149;           > 68 65 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019575B25470, 16 bytes long.
 Data: <@e u&#149;           > 40 65 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019575B25970, 16 bytes long.
 Data: < e u&#149;           > 18 65 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019575B25FB0, 16 bytes long.
 Data: <&#240;d u&#149;           > F0 64 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019575B25B00, 16 bytes long.
 Data: <&#200;d u&#149;           > C8 64 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019575B25880, 16 bytes long.
 Data: <&#160;d u&#149;           > A0 64 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019575B25BF0, 16 bytes long.
 Data: <&#176;I u&#149;           > B0 49 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019575B249B0, 40 bytes long.
 Data: <&#240;[ u&#149;    e w&#149;   > F0 5B B2 75 95 01 00 00 80 65 7F 77 95 01 00 00 
{260} normal block at 0x0000019575B25DD0, 16 bytes long.
 Data: < d u&#149;           > 80 64 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019575B263C0, 16 bytes long.
 Data: <Xd u&#149;           > 58 64 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019575B200F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000019575B26280, 16 bytes long.
 Data: <0d u&#149;           > 30 64 B2 75 95 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019575B26430, 992 bytes long.
 Data: < b u&#149;   &#240;  u&#149;   > 80 62 B2 75 95 01 00 00 F0 00 B2 75 95 01 00 00 
{92} normal block at 0x0000019575B1FB50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000019575B1EEA0, 16 bytes long.
 Data: <0&#243;&#176;u&#149;           > 30 F3 B0 75 95 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000019575B0F330, 40 bytes long.
 Data: <&#160;&#238;&#177;u&#149;   P&#251;&#177;u&#149;   > A0 EE B1 75 95 01 00 00 50 FB B1 75 95 01 00 00 
{69} normal block at 0x0000019575B1F760, 16 bytes long.
 Data: < &#234;Y &#247;           > 80 EA 59 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019575B1E900, 16 bytes long.
 Data: <@&#233;Y &#247;           > 40 E9 59 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019575B1E9F0, 16 bytes long.
 Data: <&#248;WV &#247;           > F8 57 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019575B1ED10, 16 bytes long.
 Data: <&#216;WV &#247;           > D8 57 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019575B1EEF0, 16 bytes long.
 Data: <P V &#247;           > 50 04 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019575B1E9A0, 16 bytes long.
 Data: <0 V &#247;           > 30 04 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019575B1F7B0, 16 bytes long.
 Data: <&#224; V &#247;           > E0 02 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019575B1EF40, 16 bytes long.
 Data: <  V &#247;           > 10 04 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019575B1EA90, 16 bytes long.
 Data: <p V &#247;           > 70 04 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019575B1F710, 16 bytes long.
 Data: < &#192;T &#247;           > 18 C0 54 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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