Task 38663745

Name test_1570-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND5862_0
Workunit 31606941
Created 24 Oct 2026, 22:35:40 UTC
Sent 24 Oct 2026, 22:35:45 UTC
Report deadline 29 Oct 2026, 22:35:45 UTC
Received 24 Oct 2026, 22:59:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648286
Run time 22 min 32 sec
CPU time 21 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 35,585.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 701.43 MB
Peak swap size 7.02 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:37:03 (14084): wrapper (7.9.26016): starting
00:37:03 (14084): 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
00:37:05 (14084): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:37:05 (14084): 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
00:58:28 (14084): C:/Windows/system32/cmd.exe exited; CPU time 1291.843750
00:58:28 (14084): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 15071199 bytes.
Dumping objects ->
{3835261} normal block at 0x000001E2DCD49970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x000001E2DCD49A50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001E2DCD4A5B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835228} normal block at 0x000001E2DCD4A0E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000001E2DCD4A460, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835186} normal block at 0x000001E2DE8F93A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001E2DCD4C630, 160 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) : {3835172} normal block at 0x000001E2DCD205A0, 8 bytes long.
 Data: <  &#207;&#220;&#226;   > 00 00 CF DC E2 01 00 00 
{3834575} normal block at 0x000001E2DCD4C550, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833981} normal block at 0x000001E2DCD1FEC0, 8 bytes long.
 Data: < ? &#222;&#226;   > 00 3F 98 DE E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x000001E2DCD23110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001E2DCD17A80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{306} normal block at 0x000001E2DCD266A0, 16 bytes long.
 Data: <xu&#210;&#220;&#226;           > 78 75 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001E2DCD27190, 16 bytes long.
 Data: <Pu&#210;&#220;&#226;           > 50 75 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001E2DCD1E300, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{303} normal block at 0x000001E2DCD26650, 16 bytes long.
 Data: <(u&#210;&#220;&#226;           > 28 75 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001E2DCD26BF0, 16 bytes long.
 Data: < u&#210;&#220;&#226;           > 00 75 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001E2DCD26970, 16 bytes long.
 Data: <&#216;t&#210;&#220;&#226;           > D8 74 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E2DCD26C40, 16 bytes long.
 Data: <&#176;t&#210;&#220;&#226;           > B0 74 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001E2DCD20F20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{298} normal block at 0x000001E2DCD27140, 16 bytes long.
 Data: < &#160;&#209;&#220;&#226;           > 88 A0 D1 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E2DCD1E780, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{296} normal block at 0x000001E2DCD270F0, 16 bytes long.
 Data: <`&#160;&#209;&#220;&#226;           > 60 A0 D1 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E2DCD262E0, 16 bytes long.
 Data: <8&#160;&#209;&#220;&#226;           > 38 A0 D1 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E2DCD265B0, 16 bytes long.
 Data: < &#160;&#209;&#220;&#226;           > 10 A0 D1 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E2DCD267E0, 16 bytes long.
 Data: <&#232;&#159;&#209;&#220;&#226;           > E8 9F D1 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E2DCD26470, 16 bytes long.
 Data: <&#192;&#159;&#209;&#220;&#226;           > C0 9F D1 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E2DCD26560, 16 bytes long.
 Data: < &#159;&#209;&#220;&#226;           > 98 9F D1 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E2DCD1EDE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{288} normal block at 0x000001E2DCD26EC0, 16 bytes long.
 Data: <p&#159;&#209;&#220;&#226;           > 70 9F D1 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E2DCD19F70, 320 bytes long.
 Data: <&#192;n&#210;&#220;&#226;   &#224;&#237;&#209;&#220;&#226;   > C0 6E D2 DC E2 01 00 00 E0 ED D1 DC E2 01 00 00 
{286} normal block at 0x000001E2DCD26F10, 16 bytes long.
 Data: < t&#210;&#220;&#226;           > 90 74 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E2DCD26D30, 16 bytes long.
 Data: <ht&#210;&#220;&#226;           > 68 74 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E2DCD1F080, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{283} normal block at 0x000001E2DCD26920, 16 bytes long.
 Data: <@t&#210;&#220;&#226;           > 40 74 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E2DCD1E840, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{281} normal block at 0x000001E2DCD268D0, 16 bytes long.
 Data: < s&#210;&#220;&#226;           > 88 73 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E2DCD26880, 16 bytes long.
 Data: <`s&#210;&#220;&#226;           > 60 73 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E2DCD26600, 16 bytes long.
 Data: <8s&#210;&#220;&#226;           > 38 73 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E2DCD26510, 16 bytes long.
 Data: < s&#210;&#220;&#226;           > 10 73 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E2DCD271E0, 16 bytes long.
 Data: <&#232;r&#210;&#220;&#226;           > E8 72 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E2DCD26420, 16 bytes long.
 Data: <&#192;r&#210;&#220;&#226;           > C0 72 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E2DCD266F0, 16 bytes long.
 Data: <0 &#210;&#220;&#226;           > 30 0B D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E2DCD20B30, 40 bytes long.
 Data: <&#240;f&#210;&#220;&#226;   &#160;&#147; &#222;&#226;   > F0 66 D2 DC E2 01 00 00 A0 93 8F DE E2 01 00 00 
{272} normal block at 0x000001E2DCD26790, 16 bytes long.
 Data: <&#160;r&#210;&#220;&#226;           > A0 72 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E2DCD26AB0, 16 bytes long.
 Data: <xr&#210;&#220;&#226;           > 78 72 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E2DCD1E3C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{269} normal block at 0x000001E2DCD263D0, 16 bytes long.
 Data: <Pr&#210;&#220;&#226;           > 50 72 D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E2DCD27250, 992 bytes long.
 Data: <&#208;c&#210;&#220;&#226;   &#192;&#227;&#209;&#220;&#226;   > D0 63 D2 DC E2 01 00 00 C0 E3 D1 DC E2 01 00 00 
{104} normal block at 0x000001E2DCD1E720, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{103} normal block at 0x000001E2DCD1FDD0, 16 bytes long.
 Data: <&#160; &#210;&#220;&#226;           > A0 0B D2 DC E2 01 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000001E2DCD20BA0, 40 bytes long.
 Data: <&#208;&#253;&#209;&#220;&#226;    &#231;&#209;&#220;&#226;   > D0 FD D1 DC E2 01 00 00 20 E7 D1 DC E2 01 00 00 
{81} normal block at 0x000001E2DCD20960, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 0C 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001E2DCD1FE70, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 0C 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001E2DCD20460, 16 bytes long.
 Data: <&#248;W	 &#247;           > F8 57 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001E2DCD1FAB0, 16 bytes long.
 Data: <&#216;W	 &#247;           > D8 57 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001E2DCD20370, 16 bytes long.
 Data: <P 	 &#247;           > 50 04 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001E2DCD200F0, 16 bytes long.
 Data: <0 	 &#247;           > 30 04 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001E2DCD20870, 16 bytes long.
 Data: <&#224; 	 &#247;           > E0 02 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001E2DCD1FD80, 16 bytes long.
 Data: <  	 &#247;           > 10 04 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E2DCD207D0, 16 bytes long.
 Data: <p 	 &#247;           > 70 04 09 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E2DCD20500, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 07 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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