Task 38681365

Name test_433-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND2747_0
Workunit 31623033
Created 27 Oct 2026, 3:40:11 UTC
Sent 27 Oct 2026, 3:40:29 UTC
Report deadline 1 Nov 2026, 3:40:29 UTC
Received 27 Oct 2026, 18:29:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 557886
Run time 3 hours 23 min 59 sec
CPU time 2 hours 56 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,377.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 673.25 MB
Peak swap size 3.72 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
16:08:02 (1664): wrapper (7.9.26016): starting
16:08:02 (1664): 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
16:08:05 (1664): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:08:05 (1664): 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
19:28:25 (1664): C:/Windows/system32/cmd.exe exited; CPU time 10596.531250
19:28:25 (1664): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 147596975 bytes.
Dumping objects ->
{3835663} normal block at 0x0000027EA1F016D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835652} normal block at 0x0000027EA1F014A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835641} normal block at 0x0000027EA1F01350, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835630} normal block at 0x0000027EA1F01430, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835619} normal block at 0x0000027EA1F012E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835588} normal block at 0x0000027EA20C5610, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x0000027EA20DCEC0, 102 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) : {3835574} normal block at 0x0000027EA0587450, 8 bytes long.
 Data: <  T&#160;~   > 00 00 54 A0 7E 02 00 00 
{3834732} normal block at 0x0000027EA20DD440, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000027EA0586AA0, 8 bytes long.
 Data: <0. &#162;~   > 30 2E 15 A2 7E 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000027EA0591660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027EA057B100, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000027EA0592D80, 16 bytes long.
 Data: < 9Y&#160;~           > 08 39 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027EA05933C0, 16 bytes long.
 Data: <&#224;8Y&#160;~           > E0 38 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027EA058CF00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000027EA0592920, 16 bytes long.
 Data: <&#184;8Y&#160;~           > B8 38 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027EA0592880, 16 bytes long.
 Data: < 8Y&#160;~           > 90 38 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027EA0592830, 16 bytes long.
 Data: <h8Y&#160;~           > 68 38 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027EA0592790, 16 bytes long.
 Data: <@8Y&#160;~           > 40 38 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027EA058B750, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000027EA05932D0, 16 bytes long.
 Data: <&#216;]W&#160;~           > D8 5D 57 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027EA058CDE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000027EA0593280, 16 bytes long.
 Data: <&#176;]W&#160;~           > B0 5D 57 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027EA0592CE0, 16 bytes long.
 Data: < ]W&#160;~           > 88 5D 57 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027EA0592C40, 16 bytes long.
 Data: <`]W&#160;~           > 60 5D 57 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027EA0593230, 16 bytes long.
 Data: <8]W&#160;~           > 38 5D 57 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027EA0592FB0, 16 bytes long.
 Data: < ]W&#160;~           > 10 5D 57 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027EA05926F0, 16 bytes long.
 Data: <&#232;\W&#160;~           > E8 5C 57 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027EA058CD20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000027EA0592DD0, 16 bytes long.
 Data: <&#192;\W&#160;~           > C0 5C 57 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027EA0575CC0, 320 bytes long.
 Data: <&#208;-Y&#160;~    &#205;X&#160;~   > D0 2D 59 A0 7E 02 00 00 20 CD 58 A0 7E 02 00 00 
{272} normal block at 0x0000027EA0593370, 16 bytes long.
 Data: < 8Y&#160;~           > 20 38 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027EA0592BA0, 16 bytes long.
 Data: <&#248;7Y&#160;~           > F8 37 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027EA058D560, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000027EA0592600, 16 bytes long.
 Data: <&#208;7Y&#160;~           > D0 37 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027EA058D8C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000027EA05927E0, 16 bytes long.
 Data: < 7Y&#160;~           > 18 37 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027EA0592C90, 16 bytes long.
 Data: <&#240;6Y&#160;~           > F0 36 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027EA0593320, 16 bytes long.
 Data: <&#200;6Y&#160;~           > C8 36 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027EA0592510, 16 bytes long.
 Data: <&#160;6Y&#160;~           > A0 36 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027EA05926A0, 16 bytes long.
 Data: <x6Y&#160;~           > 78 36 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027EA0592E20, 16 bytes long.
 Data: <P6Y&#160;~           > 50 36 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027EA05925B0, 16 bytes long.
 Data: < &#181;X&#160;~           > 90 B5 58 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027EA058B590, 40 bytes long.
 Data: <&#176;%Y&#160;~    V &#162;~   > B0 25 59 A0 7E 02 00 00 10 56 0C A2 7E 02 00 00 
{258} normal block at 0x0000027EA05930F0, 16 bytes long.
 Data: <06Y&#160;~           > 30 36 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027EA0592560, 16 bytes long.
 Data: < 6Y&#160;~           > 08 36 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027EA058CCC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000027EA05931E0, 16 bytes long.
 Data: <&#224;5Y&#160;~           > E0 35 59 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000027EA05935E0, 992 bytes long.
 Data: <&#224;1Y&#160;~   &#192;&#204;X&#160;~   > E0 31 59 A0 7E 02 00 00 C0 CC 58 A0 7E 02 00 00 
{90} normal block at 0x0000027EA058D3E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000027EA0586CD0, 16 bytes long.
 Data: <&#192;&#183;X&#160;~           > C0 B7 58 A0 7E 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000027EA058B7C0, 40 bytes long.
 Data: <&#208;lX&#160;~   &#224;&#211;X&#160;~   > D0 6C 58 A0 7E 02 00 00 E0 D3 58 A0 7E 02 00 00 
{67} normal block at 0x0000027EA05869B0, 16 bytes long.
 Data: < &#234;@&#230;&#247;           > 80 EA 40 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027EA0587590, 16 bytes long.
 Data: <@&#233;@&#230;&#247;           > 40 E9 40 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027EA0586BE0, 16 bytes long.
 Data: <&#248;W=&#230;&#247;           > F8 57 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027EA0586E10, 16 bytes long.
 Data: <&#216;W=&#230;&#247;           > D8 57 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027EA0587220, 16 bytes long.
 Data: <P =&#230;&#247;           > 50 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027EA0586690, 16 bytes long.
 Data: <0 =&#230;&#247;           > 30 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027EA0586640, 16 bytes long.
 Data: <&#224; =&#230;&#247;           > E0 02 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027EA0586960, 16 bytes long.
 Data: <  =&#230;&#247;           > 10 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027EA05871D0, 16 bytes long.
 Data: <p =&#230;&#247;           > 70 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027EA0587180, 16 bytes long.
 Data: < &#192;;&#230;&#247;           > 18 C0 3B E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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