Task 38680359

Name test_501-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND2082_0
Workunit 31622082
Created 26 Oct 2026, 23:41:13 UTC
Sent 26 Oct 2026, 23:41:16 UTC
Report deadline 31 Oct 2026, 23:41:16 UTC
Received 27 Oct 2026, 0:22:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464557
Run time 28 min 14 sec
CPU time 26 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 10,072.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.89 MB
Peak swap size 3.76 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:54:20 (11432): wrapper (7.9.26016): starting
00:54:20 (11432): 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
00:54:21 (11432): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:54:21 (11432): 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:\BOINC\ProgramData\slots\2\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:\BOINC\ProgramData\slots\2\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
01:21:33 (11432): C:/Windows/system32/cmd.exe exited; CPU time 1613.156250
01:21:33 (11432): 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: 19872731 bytes.
Dumping objects ->
{3835241} normal block at 0x000002B1F14A8A50, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835230} normal block at 0x000002B1F14A8EB0, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835219} normal block at 0x000002B1F14A8740, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835208} normal block at 0x000002B1F14A83C0, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835197} normal block at 0x000002B1F14A85F0, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835166} normal block at 0x000002B1F30C61D0, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835155} normal block at 0x000002B1F2FF0B90, 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) : {3835152} normal block at 0x000002B1F1479990, 8 bytes long.
 Data: <  &#246;&#242;&#177;   > 00 00 F6 F2 B1 02 00 00 
{3834548} normal block at 0x000002B1F2FF0C70, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000002B1F1479030, 8 bytes long.
 Data: < &#254; &#243;&#177;   > 90 FE 0D F3 B1 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002B1F1483FB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B1F146AEE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000002B1F1485720, 16 bytes long.
 Data: <&#168;`H&#241;&#177;           > A8 60 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B1F1485680, 16 bytes long.
 Data: < `H&#241;&#177;           > 80 60 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B1F147A4A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000002B1F1485630, 16 bytes long.
 Data: <X`H&#241;&#177;           > 58 60 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B1F14855E0, 16 bytes long.
 Data: <0`H&#241;&#177;           > 30 60 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B1F1485B30, 16 bytes long.
 Data: < `H&#241;&#177;           > 08 60 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B1F1485BD0, 16 bytes long.
 Data: <&#224;_H&#241;&#177;           > E0 5F 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B1F147ECC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000002B1F1485590, 16 bytes long.
 Data: < bF&#241;&#177;           > 98 62 46 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B1F147ACE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000002B1F14856D0, 16 bytes long.
 Data: <pbF&#241;&#177;           > 70 62 46 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B1F14854A0, 16 bytes long.
 Data: <HbF&#241;&#177;           > 48 62 46 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B1F14852C0, 16 bytes long.
 Data: < bF&#241;&#177;           > 20 62 46 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B1F1485A40, 16 bytes long.
 Data: <&#248;aF&#241;&#177;           > F8 61 46 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B1F1485270, 16 bytes long.
 Data: <&#208;aF&#241;&#177;           > D0 61 46 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B1F14859A0, 16 bytes long.
 Data: <&#168;aF&#241;&#177;           > A8 61 46 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B1F147A920, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000002B1F14851D0, 16 bytes long.
 Data: < aF&#241;&#177;           > 80 61 46 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B1F1466180, 320 bytes long.
 Data: <&#208;QH&#241;&#177;    &#169;G&#241;&#177;   > D0 51 48 F1 B1 02 00 00 20 A9 47 F1 B1 02 00 00 
{271} normal block at 0x000002B1F1485130, 16 bytes long.
 Data: <&#192;_H&#241;&#177;           > C0 5F 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B1F1485180, 16 bytes long.
 Data: < _H&#241;&#177;           > 98 5F 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B1F147A1A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000002B1F1484EB0, 16 bytes long.
 Data: <p_H&#241;&#177;           > 70 5F 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B1F147ABC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000002B1F14850E0, 16 bytes long.
 Data: <&#184;^H&#241;&#177;           > B8 5E 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B1F1485AE0, 16 bytes long.
 Data: < ^H&#241;&#177;           > 90 5E 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B1F14854F0, 16 bytes long.
 Data: <h^H&#241;&#177;           > 68 5E 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B1F1484F00, 16 bytes long.
 Data: <@^H&#241;&#177;           > 40 5E 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B1F1485A90, 16 bytes long.
 Data: < ^H&#241;&#177;           > 18 5E 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B1F1484E60, 16 bytes long.
 Data: <&#240;]H&#241;&#177;           > F0 5D 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B1F1485090, 16 bytes long.
 Data: <&#224;&#242;G&#241;&#177;           > E0 F2 47 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B1F147F2E0, 40 bytes long.
 Data: < PH&#241;&#177;   &#208;a &#243;&#177;   > 90 50 48 F1 B1 02 00 00 D0 61 0C F3 B1 02 00 00 
{257} normal block at 0x000002B1F1484DC0, 16 bytes long.
 Data: <&#208;]H&#241;&#177;           > D0 5D 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B1F14859F0, 16 bytes long.
 Data: <&#168;]H&#241;&#177;           > A8 5D 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002B1F147A860, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000002B1F1484FA0, 16 bytes long.
 Data: < ]H&#241;&#177;           > 80 5D 48 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002B1F1485D80, 992 bytes long.
 Data: <&#160;OH&#241;&#177;   `&#168;G&#241;&#177;   > A0 4F 48 F1 B1 02 00 00 60 A8 47 F1 B1 02 00 00 
{89} normal block at 0x000002B1F147A3E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002B1F1479940, 16 bytes long.
 Data: <&#176;&#240;G&#241;&#177;           > B0 F0 47 F1 B1 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002B1F147F0B0, 40 bytes long.
 Data: <@ G&#241;&#177;   &#224;&#163;G&#241;&#177;   > 40 99 47 F1 B1 02 00 00 E0 A3 47 F1 B1 02 00 00 
{66} normal block at 0x000002B1F1479580, 16 bytes long.
 Data: < &#234;&#238;&#224;&#247;           > 80 EA EE E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B1F14793F0, 16 bytes long.
 Data: <@&#233;&#238;&#224;&#247;           > 40 E9 EE E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B1F1479C10, 16 bytes long.
 Data: <&#248;W&#235;&#224;&#247;           > F8 57 EB E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B1F1479120, 16 bytes long.
 Data: <&#216;W&#235;&#224;&#247;           > D8 57 EB E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B1F14798F0, 16 bytes long.
 Data: <P &#235;&#224;&#247;           > 50 04 EB E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B1F1478F40, 16 bytes long.
 Data: <0 &#235;&#224;&#247;           > 30 04 EB E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B1F14793A0, 16 bytes long.
 Data: <&#224; &#235;&#224;&#247;           > E0 02 EB E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002B1F14796C0, 16 bytes long.
 Data: <  &#235;&#224;&#247;           > 10 04 EB E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002B1F1479DA0, 16 bytes long.
 Data: <p &#235;&#224;&#247;           > 70 04 EB E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002B1F1479530, 16 bytes long.
 Data: < &#192;&#233;&#224;&#247;           > 18 C0 E9 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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