Task 38666825

Name test_648-GPUGRID_TEST_ATM_40STEP_20261023-2-40-RND2779_0
Workunit 31609585
Created 25 Oct 2026, 4:54:29 UTC
Sent 25 Oct 2026, 5:19:23 UTC
Report deadline 30 Oct 2026, 5:19:23 UTC
Received 25 Oct 2026, 5:43:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648025
Run time 17 min 33 sec
CPU time 16 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 46,380.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.24 MB
Peak swap size 10.00 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:25:02 (2264): wrapper (7.9.26016): starting
01:25:02 (2264): 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
01:25:03 (2264): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:25:03 (2264): 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
01:41:53 (2264): C:/Windows/system32/cmd.exe exited; CPU time 991.890625
01:41:53 (2264): 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: 19984189 bytes.
Dumping objects ->
{3835270} normal block at 0x0000022D4197D840, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000022D3FBB4970, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000022D3FBB4900, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x0000022D3FBB5000, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000022D3FBB4C10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x0000022D419C7230, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835182} normal block at 0x0000022D3FBAEE70, 8 bytes long.
 Data: <   @-   > 00 00 0B 40 2D 02 00 00 
{3833955} normal block at 0x0000022D3FBAEA10, 8 bytes long.
 Data: <&#224;K&#162;A-   > E0 4B A2 41 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000022D3FBB0EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022D3FBA6AD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000022D3FBB5FB0, 16 bytes long.
 Data: <&#248;g&#187;?-           > F8 67 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022D3FBB5740, 16 bytes long.
 Data: <&#208;g&#187;?-           > D0 67 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022D3FBB0270, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000022D3FBB62D0, 16 bytes long.
 Data: <&#168;g&#187;?-           > A8 67 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022D3FBB63C0, 16 bytes long.
 Data: < g&#187;?-           > 80 67 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022D3FBB6230, 16 bytes long.
 Data: <Xg&#187;?-           > 58 67 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022D3FBB5880, 16 bytes long.
 Data: <0g&#187;?-           > 30 67 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022D3FBB4B30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000022D3FBB5F10, 16 bytes long.
 Data: <h&#240;&#185;?-           > 68 F0 B9 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022D3FBB0630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000022D3FBB5F60, 16 bytes long.
 Data: <@&#240;&#185;?-           > 40 F0 B9 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022D3FBB60A0, 16 bytes long.
 Data: < &#240;&#185;?-           > 18 F0 B9 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022D3FBB6140, 16 bytes long.
 Data: <&#240;&#239;&#185;?-           > F0 EF B9 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022D3FBB55B0, 16 bytes long.
 Data: <&#200;&#239;&#185;?-           > C8 EF B9 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022D3FBB5560, 16 bytes long.
 Data: <&#160;&#239;&#185;?-           > A0 EF B9 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022D3FBB56F0, 16 bytes long.
 Data: <x&#239;&#185;?-           > 78 EF B9 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022D3FBB05D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000022D3FBB5DD0, 16 bytes long.
 Data: <P&#239;&#185;?-           > 50 EF B9 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022D3FB9EF50, 320 bytes long.
 Data: <&#208;]&#187;?-   &#208; &#187;?-   > D0 5D BB 3F 2D 02 00 00 D0 05 BB 3F 2D 02 00 00 
{273} normal block at 0x0000022D3FBB5B50, 16 bytes long.
 Data: < g&#187;?-           > 10 67 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022D3FBB5830, 16 bytes long.
 Data: <&#232;f&#187;?-           > E8 66 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022D3FBB0390, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000022D3FBB6370, 16 bytes long.
 Data: <&#192;f&#187;?-           > C0 66 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022D3FBB06F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000022D3FBB5B00, 16 bytes long.
 Data: < f&#187;?-           > 08 66 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022D3FBB5EC0, 16 bytes long.
 Data: <&#224;e&#187;?-           > E0 65 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022D3FBB6410, 16 bytes long.
 Data: <&#184;e&#187;?-           > B8 65 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022D3FBB6190, 16 bytes long.
 Data: < e&#187;?-           > 90 65 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022D3FBB5CE0, 16 bytes long.
 Data: <he&#187;?-           > 68 65 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022D3FBB5E70, 16 bytes long.
 Data: <@e&#187;?-           > 40 65 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022D3FBB57E0, 16 bytes long.
 Data: <&#240;L&#187;?-           > F0 4C BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022D3FBB4CF0, 40 bytes long.
 Data: <&#224;W&#187;?-   0r&#156;A-   > E0 57 BB 3F 2D 02 00 00 30 72 9C 41 2D 02 00 00 
{259} normal block at 0x0000022D3FBB5C90, 16 bytes long.
 Data: < e&#187;?-           > 20 65 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022D3FBB5790, 16 bytes long.
 Data: <&#248;d&#187;?-           > F8 64 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022D3FBB0210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000022D3FBB6280, 16 bytes long.
 Data: <&#208;d&#187;?-           > D0 64 BB 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022D3FBB64D0, 992 bytes long.
 Data: < b&#187;?-     &#187;?-   > 80 62 BB 3F 2D 02 00 00 10 02 BB 3F 2D 02 00 00 
{91} normal block at 0x0000022D3FBB0570, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000022D3FBAEAB0, 16 bytes long.
 Data: <&#176;&#212;&#185;?-           > B0 D4 B9 3F 2D 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000022D3FB9D4B0, 40 bytes long.
 Data: <&#176;&#234;&#186;?-   p &#187;?-   > B0 EA BA 3F 2D 02 00 00 70 05 BB 3F 2D 02 00 00 
{68} normal block at 0x0000022D3FBAF2D0, 16 bytes long.
 Data: < &#234;+d&#246;           > 80 EA 2B 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022D3FBAF000, 16 bytes long.
 Data: <@&#233;+d&#246;           > 40 E9 2B 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022D3FBAF3C0, 16 bytes long.
 Data: <&#248;W(d&#246;           > F8 57 28 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022D3FBAF500, 16 bytes long.
 Data: <&#216;W(d&#246;           > D8 57 28 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022D3FBAED30, 16 bytes long.
 Data: <P (d&#246;           > 50 04 28 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022D3FBAF230, 16 bytes long.
 Data: <0 (d&#246;           > 30 04 28 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022D3FBAF190, 16 bytes long.
 Data: <&#224; (d&#246;           > E0 02 28 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022D3FBAEA60, 16 bytes long.
 Data: <  (d&#246;           > 10 04 28 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022D3FBAEB50, 16 bytes long.
 Data: <p (d&#246;           > 70 04 28 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022D3FBAF410, 16 bytes long.
 Data: < &#192;&d&#246;           > 18 C0 26 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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