Task 38646956

Name test_95-GPUGRID_TEST_ATM_500_20261023-0-1-RND2844_1
Workunit 31590432
Created 23 Oct 2026, 17:33:27 UTC
Sent 23 Oct 2026, 18:14:35 UTC
Report deadline 28 Oct 2026, 18:14:35 UTC
Received 23 Oct 2026, 18:38:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617663
Run time 23 min 19 sec
CPU time 21 min 43 sec
Validate state Valid
Credit 1,000.00
Device peak FLOPS 15,394.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.19 MB
Peak swap size 6.87 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:15:27 (16756): wrapper (7.9.26016): starting
13:15:27 (16756): 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
13:15:28 (16756): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:15:28 (16756): 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 'F:\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 'F:\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
13:38:33 (16756): C:/Windows/system32/cmd.exe exited; CPU time 1303.375000
13:38:33 (16756): 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: 26048909 bytes.
Dumping objects ->
{3835194} normal block at 0x000001E6256F9B20, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000001E623B65740, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000001E623B65580, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x000001E623B654A0, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000001E623B65970, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x000001E625709E80, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835106} normal block at 0x000001E623B5F8D0, 8 bytes long.
 Data: <  &#231;#&#230;   > 00 00 E7 23 E6 01 00 00 
{3833959} normal block at 0x000001E623B5EA20, 8 bytes long.
 Data: < &#224;&#180;#&#230;   > 10 E0 B4 23 E6 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E623B57130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E623B584A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001E623B66EB0, 16 bytes long.
 Data: <He&#182;#&#230;           > 48 65 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E623B669B0, 16 bytes long.
 Data: < e&#182;#&#230;           > 20 65 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E623B60AC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001E623B66B90, 16 bytes long.
 Data: <&#248;d&#182;#&#230;           > F8 64 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E623B66D20, 16 bytes long.
 Data: <&#208;d&#182;#&#230;           > D0 64 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E623B672C0, 16 bytes long.
 Data: <&#168;d&#182;#&#230;           > A8 64 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E623B66F00, 16 bytes long.
 Data: < d&#182;#&#230;           > 80 64 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E623B65660, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001E623B66A00, 16 bytes long.
 Data: <h&#206;&#180;#&#230;           > 68 CE B4 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E623B611E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001E623B66E60, 16 bytes long.
 Data: <@&#206;&#180;#&#230;           > 40 CE B4 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E623B66690, 16 bytes long.
 Data: < &#206;&#180;#&#230;           > 18 CE B4 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E623B66FA0, 16 bytes long.
 Data: <&#240;&#205;&#180;#&#230;           > F0 CD B4 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E623B667D0, 16 bytes long.
 Data: <&#200;&#205;&#180;#&#230;           > C8 CD B4 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E623B670E0, 16 bytes long.
 Data: <&#160;&#205;&#180;#&#230;           > A0 CD B4 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E623B66E10, 16 bytes long.
 Data: <x&#205;&#180;#&#230;           > 78 CD B4 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E623B61420, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001E623B66BE0, 16 bytes long.
 Data: <P&#205;&#180;#&#230;           > 50 CD B4 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E623B4CD50, 320 bytes long.
 Data: <&#224;k&#182;#&#230;     &#182;#&#230;   > E0 6B B6 23 E6 01 00 00 20 14 B6 23 E6 01 00 00 
{275} normal block at 0x000001E623B66730, 16 bytes long.
 Data: <`d&#182;#&#230;           > 60 64 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E623B66FF0, 16 bytes long.
 Data: <8d&#182;#&#230;           > 38 64 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E623B61720, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001E623B66C30, 16 bytes long.
 Data: < d&#182;#&#230;           > 10 64 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E623B60A60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001E623B666E0, 16 bytes long.
 Data: <Xc&#182;#&#230;           > 58 63 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E623B67270, 16 bytes long.
 Data: <0c&#182;#&#230;           > 30 63 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E623B673B0, 16 bytes long.
 Data: < c&#182;#&#230;           > 08 63 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E623B66820, 16 bytes long.
 Data: <&#224;b&#182;#&#230;           > E0 62 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E623B66DC0, 16 bytes long.
 Data: <&#184;b&#182;#&#230;           > B8 62 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E623B5F100, 16 bytes long.
 Data: < b&#182;#&#230;           > 90 62 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E623B5F560, 16 bytes long.
 Data: <&#224;Y&#182;#&#230;           > E0 59 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E623B659E0, 40 bytes long.
 Data: <`&#245;&#181;#&#230;    &#158;p%&#230;   > 60 F5 B5 23 E6 01 00 00 80 9E 70 25 E6 01 00 00 
{261} normal block at 0x000001E623B5F0B0, 16 bytes long.
 Data: <pb&#182;#&#230;           > 70 62 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E623B5F740, 16 bytes long.
 Data: <Hb&#182;#&#230;           > 48 62 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E623B617E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001E623B5EE80, 16 bytes long.
 Data: < b&#182;#&#230;           > 20 62 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E623B66220, 992 bytes long.
 Data: < &#238;&#181;#&#230;   &#224; &#182;#&#230;   > 80 EE B5 23 E6 01 00 00 E0 17 B6 23 E6 01 00 00 
{93} normal block at 0x000001E623B615A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001E623B5F380, 16 bytes long.
 Data: < X&#182;#&#230;           > 90 58 B6 23 E6 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E623B65890, 40 bytes long.
 Data: < &#243;&#181;#&#230;   &#160; &#182;#&#230;   > 80 F3 B5 23 E6 01 00 00 A0 15 B6 23 E6 01 00 00 
{70} normal block at 0x000001E623B5ED40, 16 bytes long.
 Data: < &#234; [&#247;           > 80 EA 04 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E623B5F830, 16 bytes long.
 Data: <@&#233; [&#247;           > 40 E9 04 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E623B5EE30, 16 bytes long.
 Data: <&#248;W [&#247;           > F8 57 01 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E623B5F3D0, 16 bytes long.
 Data: <&#216;W [&#247;           > D8 57 01 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E623B5F7E0, 16 bytes long.
 Data: <P  [&#247;           > 50 04 01 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E623B5EF20, 16 bytes long.
 Data: <0  [&#247;           > 30 04 01 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E623B5F880, 16 bytes long.
 Data: <&#224;  [&#247;           > E0 02 01 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E623B5EB10, 16 bytes long.
 Data: <   [&#247;           > 10 04 01 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E623B5ECF0, 16 bytes long.
 Data: <p  [&#247;           > 70 04 01 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E623B5F240, 16 bytes long.
 Data: < &#192;&#255;Z&#247;           > 18 C0 FF 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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