Task 38676356

Name test_329-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND1765_0
Workunit 31618277
Created 26 Oct 2026, 11:04:47 UTC
Sent 26 Oct 2026, 11:04:50 UTC
Report deadline 31 Oct 2026, 11:04:50 UTC
Received 26 Oct 2026, 12:43:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609406
Run time 1 hours 4 min 7 sec
CPU time 1 hours 0 min 16 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,072.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.04 MB
Peak swap size 9.74 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:40:09 (11704): wrapper (7.9.26016): starting
04:40:09 (11704): 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
04:40:11 (11704): Library/usr/bin/tar.exe exited; CPU time 0.031250
04:40:11 (11704): 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
05:42:15 (11704): C:/Windows/system32/cmd.exe exited; CPU time 3616.265625
05:42:15 (11704): 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: 75696113 bytes.
Dumping objects ->
{3835195} normal block at 0x000002387BDE9F00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000002387BDE9330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000002387BDE9CD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x000002387A0046E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x000002387A004C20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x000002387BDD9CC0, 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) : {3835107} normal block at 0x0000023879FFF410, 8 bytes long.
 Data: <  Nz8   > 00 00 4E 7A 38 02 00 00 
{3833957} normal block at 0x0000023879FFF1E0, 8 bytes long.
 Data: <0/&#230;{8   > 30 2F E6 7B 38 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002387A000F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023879FF6B60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002387A005750, 16 bytes long.
 Data: <xT z8           > 78 54 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002387A005F70, 16 bytes long.
 Data: <PT z8           > 50 54 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002387A0004A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002387A005930, 16 bytes long.
 Data: <(T z8           > 28 54 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002387A005840, 16 bytes long.
 Data: < T z8           > 00 54 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002387A0061A0, 16 bytes long.
 Data: <&#216;S z8           > D8 53 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002387A006100, 16 bytes long.
 Data: <&#176;S z8           > B0 53 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002387A0048A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002387A005E30, 16 bytes long.
 Data: <H &#255;y8           > 48 8F FF 79 38 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002387A000440, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002387A005700, 16 bytes long.
 Data: <  &#255;y8           > 20 8F FF 79 38 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002387A0060B0, 16 bytes long.
 Data: <&#248;&#142;&#255;y8           > F8 8E FF 79 38 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002387A005F20, 16 bytes long.
 Data: <&#208;&#142;&#255;y8           > D0 8E FF 79 38 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002387A0056B0, 16 bytes long.
 Data: <&#168;&#142;&#255;y8           > A8 8E FF 79 38 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002387A0057F0, 16 bytes long.
 Data: < &#142;&#255;y8           > 80 8E FF 79 38 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002387A005ED0, 16 bytes long.
 Data: <X&#142;&#255;y8           > 58 8E FF 79 38 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023879FFFF00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002387A005B60, 16 bytes long.
 Data: <0&#142;&#255;y8           > 30 8E FF 79 38 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023879FF8E30, 320 bytes long.
 Data: <`[ z8    &#255;&#255;y8   > 60 5B 00 7A 38 02 00 00 00 FF FF 79 38 02 00 00 
{274} normal block at 0x000002387A006060, 16 bytes long.
 Data: < S z8           > 90 53 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002387A006510, 16 bytes long.
 Data: <hS z8           > 68 53 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023879FFFCC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002387A0057A0, 16 bytes long.
 Data: <@S z8           > 40 53 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023879FFFD80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002387A005D90, 16 bytes long.
 Data: < R z8           > 88 52 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002387A0062E0, 16 bytes long.
 Data: <`R z8           > 60 52 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002387A005CA0, 16 bytes long.
 Data: <8R z8           > 38 52 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002387A005C00, 16 bytes long.
 Data: < R z8           > 10 52 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002387A005D40, 16 bytes long.
 Data: <&#232;Q z8           > E8 51 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023879FFE6F0, 16 bytes long.
 Data: <&#192;Q z8           > C0 51 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023879FFF550, 16 bytes long.
 Data: < F z8           > 00 46 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002387A004600, 40 bytes long.
 Data: <P&#245;&#255;y8   &#192;&#156;&#221;{8   > 50 F5 FF 79 38 02 00 00 C0 9C DD 7B 38 02 00 00 
{260} normal block at 0x0000023879FFF500, 16 bytes long.
 Data: <&#160;Q z8           > A0 51 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023879FFF140, 16 bytes long.
 Data: <xQ z8           > 78 51 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002387A0003E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000023879FFEEC0, 16 bytes long.
 Data: <PQ z8           > 50 51 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002387A005150, 992 bytes long.
 Data: <&#192;&#238;&#255;y8   &#224;  z8   > C0 EE FF 79 38 02 00 00 E0 03 00 7A 38 02 00 00 
{92} normal block at 0x000002387A000320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000023879FFE6A0, 16 bytes long.
 Data: <PG z8           > 50 47 00 7A 38 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002387A004750, 40 bytes long.
 Data: <&#160;&#230;&#255;y8      z8   > A0 E6 FF 79 38 02 00 00 20 03 00 7A 38 02 00 00 
{69} normal block at 0x0000023879FFEFB0, 16 bytes long.
 Data: < &#234;{&#199;&#247;           > 80 EA 7B C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023879FFEBA0, 16 bytes long.
 Data: <@&#233;{&#199;&#247;           > 40 E9 7B C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023879FFE650, 16 bytes long.
 Data: <&#248;Wx&#199;&#247;           > F8 57 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023879FFEC90, 16 bytes long.
 Data: <&#216;Wx&#199;&#247;           > D8 57 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023879FFED80, 16 bytes long.
 Data: <P x&#199;&#247;           > 50 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023879FFF4B0, 16 bytes long.
 Data: <0 x&#199;&#247;           > 30 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023879FFEBF0, 16 bytes long.
 Data: <&#224; x&#199;&#247;           > E0 02 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023879FFE790, 16 bytes long.
 Data: <  x&#199;&#247;           > 10 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023879FFF190, 16 bytes long.
 Data: <p x&#199;&#247;           > 70 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023879FFED30, 16 bytes long.
 Data: < &#192;v&#199;&#247;           > 18 C0 76 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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