Task 38687061

Name test_458-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND1589_0
Workunit 31628467
Created 28 Oct 2026, 5:48:14 UTC
Sent 28 Oct 2026, 5:48:19 UTC
Report deadline 2 Nov 2026, 5:48:19 UTC
Received 28 Oct 2026, 6:21:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631341
Run time 30 min 45 sec
CPU time 29 min 6 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,149.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.02 MB
Peak swap size 14.45 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:51:42 (27736): wrapper (7.9.26016): starting
06:51:42 (27736): 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
06:51:44 (27736): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:51:44 (27736): 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_GPUGRID\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_GPUGRID\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
07:20:48 (27736): C:/Windows/system32/cmd.exe exited; CPU time 1746.703125
07:20:48 (27736): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 26220951 bytes.
Dumping objects ->
{3835309} normal block at 0x000001783CC36F70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001783AD25510, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001783AD252E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x000001783AD25350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001783AD25580, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x000001783CC370F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001783AD4FD60, 180 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) : {3835220} normal block at 0x000001783AD1E590, 8 bytes long.
 Data: <  &#202;:x   > 00 00 CA 3A 78 01 00 00 
{3834594} normal block at 0x000001783AD4F5E0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001783AD1E220, 8 bytes long.
 Data: < &#170;&#212;:x   > 10 AA D4 3A 78 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001783AD21C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001783AD162C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001783AD26330, 16 bytes long.
 Data: <8o&#210;:x           > 38 6F D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001783AD269C0, 16 bytes long.
 Data: < o&#210;:x           > 10 6F D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001783AD1F850, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001783AD26830, 16 bytes long.
 Data: <&#232;n&#210;:x           > E8 6E D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001783AD26BA0, 16 bytes long.
 Data: <&#192;n&#210;:x           > C0 6E D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001783AD26510, 16 bytes long.
 Data: < n&#210;:x           > 98 6E D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001783AD26970, 16 bytes long.
 Data: <pn&#210;:x           > 70 6E D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001783AD250B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001783AD25F20, 16 bytes long.
 Data: < &#242;&#208;:x           > 88 F2 D0 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001783AD20150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001783AD26650, 16 bytes long.
 Data: <`&#242;&#208;:x           > 60 F2 D0 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001783AD25F70, 16 bytes long.
 Data: <8&#242;&#208;:x           > 38 F2 D0 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001783AD25D40, 16 bytes long.
 Data: < &#242;&#208;:x           > 10 F2 D0 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001783AD25D90, 16 bytes long.
 Data: <&#232;&#241;&#208;:x           > E8 F1 D0 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001783AD26A60, 16 bytes long.
 Data: <&#192;&#241;&#208;:x           > C0 F1 D0 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001783AD25CF0, 16 bytes long.
 Data: < &#241;&#208;:x           > 98 F1 D0 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001783AD1FAF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001783AD265B0, 16 bytes long.
 Data: <p&#241;&#208;:x           > 70 F1 D0 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001783AD0F170, 320 bytes long.
 Data: <&#176;e&#210;:x   &#240;&#250;&#209;:x   > B0 65 D2 3A 78 01 00 00 F0 FA D1 3A 78 01 00 00 
{276} normal block at 0x000001783AD261F0, 16 bytes long.
 Data: <Pn&#210;:x           > 50 6E D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001783AD262E0, 16 bytes long.
 Data: <(n&#210;:x           > 28 6E D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001783AD204B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001783AD26150, 16 bytes long.
 Data: < n&#210;:x           > 00 6E D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001783AD1FDF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001783AD261A0, 16 bytes long.
 Data: <Hm&#210;:x           > 48 6D D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001783AD266A0, 16 bytes long.
 Data: < m&#210;:x           > 20 6D D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001783AD26560, 16 bytes long.
 Data: <&#248;l&#210;:x           > F8 6C D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001783AD26880, 16 bytes long.
 Data: <&#208;l&#210;:x           > D0 6C D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001783AD25E30, 16 bytes long.
 Data: <&#168;l&#210;:x           > A8 6C D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001783AD26100, 16 bytes long.
 Data: < l&#210;:x           > 80 6C D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001783AD260B0, 16 bytes long.
 Data: <@P&#210;:x           > 40 50 D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001783AD25040, 40 bytes long.
 Data: <&#176;`&#210;:x   &#240;p&#195;<x   > B0 60 D2 3A 78 01 00 00 F0 70 C3 3C 78 01 00 00 
{262} normal block at 0x000001783AD266F0, 16 bytes long.
 Data: <`l&#210;:x           > 60 6C D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001783AD25CA0, 16 bytes long.
 Data: <8l&#210;:x           > 38 6C D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001783AD200F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001783AD26920, 16 bytes long.
 Data: < l&#210;:x           > 10 6C D2 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001783AD26C10, 992 bytes long.
 Data: < i&#210;:x   &#240; &#210;:x   > 20 69 D2 3A 78 01 00 00 F0 00 D2 3A 78 01 00 00 
{94} normal block at 0x000001783AD1F6D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001783AD1DE10, 16 bytes long.
 Data: <&#224;&#197;&#208;:x           > E0 C5 D0 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001783AD0C5E0, 40 bytes long.
 Data: < &#222;&#209;:x   &#208;&#246;&#209;:x   > 10 DE D1 3A 78 01 00 00 D0 F6 D1 3A 78 01 00 00 
{71} normal block at 0x000001783AD1E180, 16 bytes long.
 Data: < &#234;u4&#246;           > 80 EA 75 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001783AD1E1D0, 16 bytes long.
 Data: <@&#233;u4&#246;           > 40 E9 75 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001783AD1D960, 16 bytes long.
 Data: <&#248;Wr4&#246;           > F8 57 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001783AD1E4F0, 16 bytes long.
 Data: <&#216;Wr4&#246;           > D8 57 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001783AD1DDC0, 16 bytes long.
 Data: <P r4&#246;           > 50 04 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001783AD1DA00, 16 bytes long.
 Data: <0 r4&#246;           > 30 04 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001783AD1DEB0, 16 bytes long.
 Data: <&#224; r4&#246;           > E0 02 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001783AD1E310, 16 bytes long.
 Data: <  r4&#246;           > 10 04 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001783AD1DA50, 16 bytes long.
 Data: <p r4&#246;           > 70 04 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001783AD1D690, 16 bytes long.
 Data: < &#192;p4&#246;           > 18 C0 70 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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