Task 38677310

Name test_26-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND4723_0
Workunit 31619189
Created 26 Oct 2026, 13:56:05 UTC
Sent 26 Oct 2026, 13:56:08 UTC
Report deadline 31 Oct 2026, 13:56:08 UTC
Received 26 Oct 2026, 14:41:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 185928
Run time 22 min 25 sec
CPU time 21 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 36,775.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.37 MB
Peak swap size 12.97 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:19:18 (47012): wrapper (7.9.26016): starting
10:19:18 (47012): 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
10:19:19 (47012): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:19:19 (47012): 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 'G:\BoincData\slots\19\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 'G:\BoincData\slots\19\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
10:40:48 (47012): C:/Windows/system32/cmd.exe exited; CPU time 1286.359375
10:40:48 (47012): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 28619463 bytes.
Dumping objects ->
{3835574} normal block at 0x0000026B92681410, 48 bytes long.
 Data: <PATH=G:\BoincDat> 50 41 54 48 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
{3835563} normal block at 0x0000026B927CBC80, 32 bytes long.
 Data: <HOME=G:\BoincDat> 48 4F 4D 45 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
{3835552} normal block at 0x0000026B927CB080, 32 bytes long.
 Data: <TMP=G:\BoincData> 54 4D 50 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 61 
{3835541} normal block at 0x0000026B927CB620, 32 bytes long.
 Data: <TEMP=G:\BoincDat> 54 45 4D 50 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
{3835530} normal block at 0x0000026B927CBD40, 32 bytes long.
 Data: <TMPDIR=G:\BoincD> 54 4D 50 44 49 52 3D 47 3A 5C 42 6F 69 6E 63 44 
{3835499} normal block at 0x0000026B92680920, 48 bytes long.
 Data: <PATH=G:\BoincDat> 50 41 54 48 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
..\api\boinc_api.cpp(309) : {3835486} normal block at 0x0000026B909FD960, 8 bytes long.
 Data: <  I&#146;k   > 00 00 49 92 6B 02 00 00 
{3833957} normal block at 0x0000026B909FDAF0, 8 bytes long.
 Data: <  &#163; k   > 20 1A A3 90 6B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000026B90A01DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026B909FAE00, 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 0x0000026B90A0D660, 16 bytes long.
 Data: <&#232;&#230;&#160; k           > E8 E6 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026B90A0D610, 16 bytes long.
 Data: <&#192;&#230;&#160; k           > C0 E6 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026B90A0A6C0, 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 0x0000026B90A0D3E0, 16 bytes long.
 Data: < &#230;&#160; k           > 98 E6 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026B90A0DF20, 16 bytes long.
 Data: <p&#230;&#160; k           > 70 E6 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026B90A0DE80, 16 bytes long.
 Data: <H&#230;&#160; k           > 48 E6 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026B90A0DAC0, 16 bytes long.
 Data: < &#230;&#160; k           > 20 E6 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026B90A09920, 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 0x0000026B90A0D9D0, 16 bytes long.
 Data: <Xp&#159; k           > 58 70 9F 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026B90A0A420, 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 0x0000026B90A0E1A0, 16 bytes long.
 Data: <0p&#159; k           > 30 70 9F 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026B90A0D980, 16 bytes long.
 Data: < p&#159; k           > 08 70 9F 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026B90A0D8E0, 16 bytes long.
 Data: <&#224;o&#159; k           > E0 6F 9F 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026B90A0D7A0, 16 bytes long.
 Data: <&#184;o&#159; k           > B8 6F 9F 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026B90A0DA20, 16 bytes long.
 Data: < o&#159; k           > 90 6F 9F 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026B90A0DE30, 16 bytes long.
 Data: <ho&#159; k           > 68 6F 9F 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026B90A0ACC0, 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 0x0000026B90A0E010, 16 bytes long.
 Data: <@o&#159; k           > 40 6F 9F 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026B909F6F40, 320 bytes long.
 Data: < &#224;&#160; k   &#192;&#172;&#160; k   > 10 E0 A0 90 6B 02 00 00 C0 AC A0 90 6B 02 00 00 
{274} normal block at 0x0000026B90A0D570, 16 bytes long.
 Data: < &#230;&#160; k           > 00 E6 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026B90A0D520, 16 bytes long.
 Data: <&#216;&#229;&#160; k           > D8 E5 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026B90A0A840, 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 0x0000026B90A0D2A0, 16 bytes long.
 Data: <&#176;&#229;&#160; k           > B0 E5 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026B90A09EE0, 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 0x0000026B90A0DD40, 16 bytes long.
 Data: <&#248;&#228;&#160; k           > F8 E4 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026B90A0D890, 16 bytes long.
 Data: <&#208;&#228;&#160; k           > D0 E4 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026B90A0E100, 16 bytes long.
 Data: <&#168;&#228;&#160; k           > A8 E4 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026B90A0DC50, 16 bytes long.
 Data: < &#228;&#160; k           > 80 E4 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026B90A0DBB0, 16 bytes long.
 Data: <X&#228;&#160; k           > 58 E4 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026B90A0D480, 16 bytes long.
 Data: <0&#228;&#160; k           > 30 E4 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026B90A0D840, 16 bytes long.
 Data: <&#224;&#154;&#160; k           > E0 9A A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026B90A09AE0, 40 bytes long.
 Data: <@&#216;&#160; k    	h&#146;k   > 40 D8 A0 90 6B 02 00 00 20 09 68 92 6B 02 00 00 
{260} normal block at 0x0000026B90A0DB10, 16 bytes long.
 Data: < &#228;&#160; k           > 10 E4 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026B90A0D4D0, 16 bytes long.
 Data: <&#232;&#227;&#160; k           > E8 E3 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026B90A0A720, 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 0x0000026B90A0DB60, 16 bytes long.
 Data: <&#192;&#227;&#160; k           > C0 E3 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026B90A0E3C0, 992 bytes long.
 Data: <`&#219;&#160; k    &#167;&#160; k   > 60 DB A0 90 6B 02 00 00 20 A7 A0 90 6B 02 00 00 
{92} normal block at 0x0000026B90A0A180, 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 0x0000026B909FDE60, 16 bytes long.
 Data: < &#150;&#160; k           > 10 96 A0 90 6B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000026B90A09610, 40 bytes long.
 Data: <`&#222;&#159; k    &#161;&#160; k   > 60 DE 9F 90 6B 02 00 00 80 A1 A0 90 6B 02 00 00 
{69} normal block at 0x0000026B909FD910, 16 bytes long.
 Data: < &#234;~ &#246;           > 80 EA 7E 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026B909FE590, 16 bytes long.
 Data: <@&#233;~ &#246;           > 40 E9 7E 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026B909FE540, 16 bytes long.
 Data: <&#248;W{ &#246;           > F8 57 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026B909FE4F0, 16 bytes long.
 Data: <&#216;W{ &#246;           > D8 57 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026B909FE3B0, 16 bytes long.
 Data: <P { &#246;           > 50 04 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026B909FDDC0, 16 bytes long.
 Data: <0 { &#246;           > 30 04 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026B909FE360, 16 bytes long.
 Data: <&#224; { &#246;           > E0 02 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026B909FDE10, 16 bytes long.
 Data: <  { &#246;           > 10 04 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026B909FDAA0, 16 bytes long.
 Data: <p { &#246;           > 70 04 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026B909FDA50, 16 bytes long.
 Data: < &#192;y &#246;           > 18 C0 79 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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