Task 38659632

Name test_1593-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND8861_0
Workunit 31603174
Created 24 Oct 2026, 13:32:06 UTC
Sent 24 Oct 2026, 15:56:29 UTC
Report deadline 29 Oct 2026, 15:56:29 UTC
Received 24 Oct 2026, 22:03:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652367
Run time 2 hours 21 min 6 sec
CPU time 2 hours 13 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 24,724.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.27 MB
Peak swap size 12.99 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:42:52 (19776): wrapper (7.9.26016): starting
22:42:52 (19776): 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
22:42:56 (19776): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:42:56 (19776): 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\19\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\19\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
01:01:50 (19776): C:/Windows/system32/cmd.exe exited; CPU time 7982.687500
01:01:50 (19776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 192776105 bytes.
Dumping objects ->
{3835530} normal block at 0x0000022AC78ADC00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835519} normal block at 0x0000022AC78AD8F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x0000022AC78ADB90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835497} normal block at 0x0000022AC5B35330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835486} normal block at 0x0000022AC5B35090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835455} normal block at 0x0000022AC78FA600, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835444} normal block at 0x0000022AC790F420, 102 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) : {3835441} normal block at 0x0000022AC5B2D950, 8 bytes long.
 Data: <  &#175;&#197;*   > 00 00 AF C5 2A 02 00 00 
{3834698} normal block at 0x0000022AC790F630, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000022AC5B2E850, 8 bytes long.
 Data: <P&#233;&#192;&#197;*   > 50 E9 C0 C5 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000022AC5B31D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000022AC5B26B80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000022AC5B36800, 16 bytes long.
 Data: <hs&#179;&#197;*           > 68 73 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022AC5B36DA0, 16 bytes long.
 Data: <@s&#179;&#197;*           > 40 73 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022AC5B30530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000022AC5B36CB0, 16 bytes long.
 Data: < s&#179;&#197;*           > 18 73 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022AC5B36C60, 16 bytes long.
 Data: <&#240;r&#179;&#197;*           > F0 72 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022AC5B368F0, 16 bytes long.
 Data: <&#200;r&#179;&#197;*           > C8 72 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022AC5B36670, 16 bytes long.
 Data: <&#160;r&#179;&#197;*           > A0 72 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022AC5B35250, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000022AC5B368A0, 16 bytes long.
 Data: <h&#250;&#177;&#197;*           > 68 FA B1 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022AC5B2FB10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000022AC5B36850, 16 bytes long.
 Data: <@&#250;&#177;&#197;*           > 40 FA B1 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022AC5B36490, 16 bytes long.
 Data: < &#250;&#177;&#197;*           > 18 FA B1 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022AC5B36D00, 16 bytes long.
 Data: <&#240;&#249;&#177;&#197;*           > F0 F9 B1 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022AC5B36C10, 16 bytes long.
 Data: <&#200;&#249;&#177;&#197;*           > C8 F9 B1 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022AC5B36D50, 16 bytes long.
 Data: <&#160;&#249;&#177;&#197;*           > A0 F9 B1 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022AC5B36760, 16 bytes long.
 Data: <x&#249;&#177;&#197;*           > 78 F9 B1 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022AC5B2F990, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000022AC5B365D0, 16 bytes long.
 Data: <P&#249;&#177;&#197;*           > 50 F9 B1 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022AC5B1F950, 320 bytes long.
 Data: <&#208;e&#179;&#197;*    &#249;&#178;&#197;*   > D0 65 B3 C5 2A 02 00 00 90 F9 B2 C5 2A 02 00 00 
{280} normal block at 0x0000022AC5B36F80, 16 bytes long.
 Data: < r&#179;&#197;*           > 80 72 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022AC5B36350, 16 bytes long.
 Data: <Xr&#179;&#197;*           > 58 72 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022AC5B2FD50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000022AC5B36EE0, 16 bytes long.
 Data: <0r&#179;&#197;*           > 30 72 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022AC5B303B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000022AC5B36B20, 16 bytes long.
 Data: <xq&#179;&#197;*           > 78 71 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022AC5B36300, 16 bytes long.
 Data: <Pq&#179;&#197;*           > 50 71 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022AC5B36BC0, 16 bytes long.
 Data: <(q&#179;&#197;*           > 28 71 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022AC5B36AD0, 16 bytes long.
 Data: < q&#179;&#197;*           > 00 71 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022AC5B36F30, 16 bytes long.
 Data: <&#216;p&#179;&#197;*           > D8 70 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022AC5B36530, 16 bytes long.
 Data: <&#176;p&#179;&#197;*           > B0 70 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022AC5B364E0, 16 bytes long.
 Data: < Q&#179;&#197;*           > 00 51 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022AC5B35100, 40 bytes long.
 Data: <&#224;d&#179;&#197;*    &#166; &#199;*   > E0 64 B3 C5 2A 02 00 00 00 A6 8F C7 2A 02 00 00 
{266} normal block at 0x0000022AC5B36B70, 16 bytes long.
 Data: < p&#179;&#197;*           > 90 70 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022AC5B36A80, 16 bytes long.
 Data: <hp&#179;&#197;*           > 68 70 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022AC5B2FED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000022AC5B367B0, 16 bytes long.
 Data: <@p&#179;&#197;*           > 40 70 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022AC5B37040, 992 bytes long.
 Data: <&#176;g&#179;&#197;*   &#208;&#254;&#178;&#197;*   > B0 67 B3 C5 2A 02 00 00 D0 FE B2 C5 2A 02 00 00 
{98} normal block at 0x0000022AC5B304D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000022AC5B2DB30, 16 bytes long.
 Data: <&#192;R&#179;&#197;*           > C0 52 B3 C5 2A 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000022AC5B352C0, 40 bytes long.
 Data: <0&#219;&#178;&#197;*   &#208; &#179;&#197;*   > 30 DB B2 C5 2A 02 00 00 D0 04 B3 C5 2A 02 00 00 
{75} normal block at 0x0000022AC5B2DD10, 16 bytes long.
 Data: < &#234;&#154; &#247;           > 80 EA 9A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000022AC5B2E030, 16 bytes long.
 Data: <@&#233;&#154; &#247;           > 40 E9 9A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022AC5B2DA90, 16 bytes long.
 Data: <&#248;W&#151; &#247;           > F8 57 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022AC5B2E300, 16 bytes long.
 Data: <&#216;W&#151; &#247;           > D8 57 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022AC5B2DF90, 16 bytes long.
 Data: <P &#151; &#247;           > 50 04 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022AC5B2DAE0, 16 bytes long.
 Data: <0 &#151; &#247;           > 30 04 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022AC5B2E0D0, 16 bytes long.
 Data: <&#224; &#151; &#247;           > E0 02 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022AC5B2E5D0, 16 bytes long.
 Data: <  &#151; &#247;           > 10 04 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022AC5B2D900, 16 bytes long.
 Data: <p &#151; &#247;           > 70 04 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022AC5B2E710, 16 bytes long.
 Data: < &#192;&#149; &#247;           > 18 C0 95 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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