Task 38686364

Name test_641-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND1874_0
Workunit 31627798
Created 28 Oct 2026, 2:08:40 UTC
Sent 28 Oct 2026, 2:08:45 UTC
Report deadline 2 Nov 2026, 2:08:45 UTC
Received 28 Oct 2026, 3:55:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 1 hours 44 min 32 sec
CPU time 1 hours 32 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,490.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 735.39 MB
Peak swap size 12.95 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:11:54 (44920): wrapper (7.9.26016): starting
22:11:54 (44920): 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
22:11:59 (44920): Library/usr/bin/tar.exe exited; CPU time 0.062500
22:11:59 (44920): 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\BOINC2\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:\ProgramData\BOINC2\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
23:54:45 (44920): C:/Windows/system32/cmd.exe exited; CPU time 5528.625000
23:54:45 (44920): 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: 124139217 bytes.
Dumping objects ->
{3835347} normal block at 0x000002AB98BC9CB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x000002AB98BCA1F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x000002AB98BC9BD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x000002AB96E3BE60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000002AB96E3BDF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x000002AB98B6C080, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000002AB98BCDD60, 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) : {3835258} normal block at 0x000002AB96E373E0, 8 bytes long.
 Data: <  &#150; &#171;   > 00 00 96 98 AB 02 00 00 
{3834590} normal block at 0x000002AB98BCD520, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002AB96E36C60, 8 bytes long.
 Data: < &#142;&#188; &#171;   > 80 8E BC 98 AB 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002AB96E40700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AB96E25DA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002AB96E41C90, 16 bytes long.
 Data: < <&#228;&#150;&#171;           > 08 3C E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AB96E41BF0, 16 bytes long.
 Data: <&#224;;&#228;&#150;&#171;           > E0 3B E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AB96E3CE30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002AB96E41F60, 16 bytes long.
 Data: <&#184;;&#228;&#150;&#171;           > B8 3B E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AB96E41F10, 16 bytes long.
 Data: < ;&#228;&#150;&#171;           > 90 3B E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AB96E42230, 16 bytes long.
 Data: <h;&#228;&#150;&#171;           > 68 3B E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AB96E41BA0, 16 bytes long.
 Data: <@;&#228;&#150;&#171;           > 40 3B E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AB96E3BB50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002AB96E41B50, 16 bytes long.
 Data: <8]&#226;&#150;&#171;           > 38 5D E2 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AB96E3D550, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002AB96E420F0, 16 bytes long.
 Data: < ]&#226;&#150;&#171;           > 10 5D E2 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AB96E41DD0, 16 bytes long.
 Data: <&#232;\&#226;&#150;&#171;           > E8 5C E2 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AB96E41830, 16 bytes long.
 Data: <&#192;\&#226;&#150;&#171;           > C0 5C E2 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AB96E41970, 16 bytes long.
 Data: < \&#226;&#150;&#171;           > 98 5C E2 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AB96E41D80, 16 bytes long.
 Data: <p\&#226;&#150;&#171;           > 70 5C E2 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AB96E42190, 16 bytes long.
 Data: <H\&#226;&#150;&#171;           > 48 5C E2 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AB96E3D730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002AB96E41B00, 16 bytes long.
 Data: < \&#226;&#150;&#171;           > 20 5C E2 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AB96E25C20, 320 bytes long.
 Data: <  &#228;&#150;&#171;   0&#215;&#227;&#150;&#171;   > 00 1B E4 96 AB 02 00 00 30 D7 E3 96 AB 02 00 00 
{270} normal block at 0x000002AB96E41AB0, 16 bytes long.
 Data: < ;&#228;&#150;&#171;           > 20 3B E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AB96E41790, 16 bytes long.
 Data: <&#248;:&#228;&#150;&#171;           > F8 3A E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AB96E3D9D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002AB96E41D30, 16 bytes long.
 Data: <&#208;:&#228;&#150;&#171;           > D0 3A E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AB96E3D4F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002AB96E416A0, 16 bytes long.
 Data: < :&#228;&#150;&#171;           > 18 3A E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AB96E41650, 16 bytes long.
 Data: <&#240;9&#228;&#150;&#171;           > F0 39 E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AB96E415B0, 16 bytes long.
 Data: <&#200;9&#228;&#150;&#171;           > C8 39 E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AB96E42320, 16 bytes long.
 Data: <&#160;9&#228;&#150;&#171;           > A0 39 E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AB96E418D0, 16 bytes long.
 Data: <x9&#228;&#150;&#171;           > 78 39 E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AB96E42460, 16 bytes long.
 Data: <P9&#228;&#150;&#171;           > 50 39 E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AB96E419C0, 16 bytes long.
 Data: < &#189;&#227;&#150;&#171;           > 10 BD E3 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002AB96E3BD10, 40 bytes long.
 Data: <&#192; &#228;&#150;&#171;    &#192;&#182; &#171;   > C0 19 E4 96 AB 02 00 00 80 C0 B6 98 AB 02 00 00 
{256} normal block at 0x000002AB96E423C0, 16 bytes long.
 Data: <09&#228;&#150;&#171;           > 30 39 E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002AB96E41510, 16 bytes long.
 Data: < 9&#228;&#150;&#171;           > 08 39 E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002AB96E3DBB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002AB96E421E0, 16 bytes long.
 Data: <&#224;8&#228;&#150;&#171;           > E0 38 E4 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002AB96E438E0, 992 bytes long.
 Data: <&#224;!&#228;&#150;&#171;   &#176;&#219;&#227;&#150;&#171;   > E0 21 E4 96 AB 02 00 00 B0 DB E3 96 AB 02 00 00 
{88} normal block at 0x000002AB96E3CFB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002AB96E36760, 16 bytes long.
 Data: <@&#191;&#227;&#150;&#171;           > 40 BF E3 96 AB 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002AB96E3BF40, 40 bytes long.
 Data: <`g&#227;&#150;&#171;   &#176;&#207;&#227;&#150;&#171;   > 60 67 E3 96 AB 02 00 00 B0 CF E3 96 AB 02 00 00 
{65} normal block at 0x000002AB96E37110, 16 bytes long.
 Data: < &#234;F &#247;           > 80 EA 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AB96E37390, 16 bytes long.
 Data: <@&#233;F &#247;           > 40 E9 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AB96E37340, 16 bytes long.
 Data: <&#248;WC &#247;           > F8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AB96E36E40, 16 bytes long.
 Data: <&#216;WC &#247;           > D8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AB96E36D00, 16 bytes long.
 Data: <P C &#247;           > 50 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002AB96E37480, 16 bytes long.
 Data: <0 C &#247;           > 30 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002AB96E369E0, 16 bytes long.
 Data: <&#224; C &#247;           > E0 02 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002AB96E36B70, 16 bytes long.
 Data: <  C &#247;           > 10 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002AB96E36990, 16 bytes long.
 Data: <p C &#247;           > 70 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002AB96E37070, 16 bytes long.
 Data: < &#192;A &#247;           > 18 C0 41 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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