Task 38674045

Name test_820-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND8330_0
Workunit 31616096
Created 26 Oct 2026, 4:08:54 UTC
Sent 26 Oct 2026, 4:08:59 UTC
Report deadline 31 Oct 2026, 4:08:59 UTC
Received 26 Oct 2026, 4:43:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541192
Run time 32 min 5 sec
CPU time 29 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 52,227.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 747.14 MB
Peak swap size 13.04 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:13:03 (3796): wrapper (7.9.26016): starting
05:13:03 (3796): 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
05:13:05 (3796): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:13:05 (3796): 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 'J:\BOINC\data\slots\11\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 'J:\BOINC\data\slots\11\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
05:43:07 (3796): C:/Windows/system32/cmd.exe exited; CPU time 1785.437500
05:43:07 (3796): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 37732046 bytes.
Dumping objects ->
{3835586} normal block at 0x000001DA9CDE5FE0, 48 bytes long.
 Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835575} normal block at 0x000001DA9EBE6BA0, 32 bytes long.
 Data: <HOME=J:\BOINC\da> 48 4F 4D 45 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835564} normal block at 0x000001DA9EBE6D80, 32 bytes long.
 Data: <TMP=J:\BOINC\dat> 54 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835553} normal block at 0x000001DA9EBE6C60, 32 bytes long.
 Data: <TEMP=J:\BOINC\da> 54 45 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835542} normal block at 0x000001DA9EBE79E0, 32 bytes long.
 Data: <TMPDIR=J:\BOINC\> 54 4D 50 44 49 52 3D 4A 3A 5C 42 4F 49 4E 43 5C 
{3835511} normal block at 0x000001DA9CDE5CD0, 48 bytes long.
 Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835500} normal block at 0x000001DA9EBAE1B0, 85 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) : {3835497} normal block at 0x000001DA9CDDB490, 8 bytes long.
 Data: <  I &#218;   > 00 00 49 9D DA 01 00 00 
{3834717} normal block at 0x000001DA9EBADE90, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833991} normal block at 0x000001DA9CDDB440, 8 bytes long.
 Data: <p&#235;&#169;&#158;&#218;   > 70 EB A9 9E DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {327} normal block at 0x000001DA9CDE2020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001DA9CDD6080, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{311} normal block at 0x000001DA9CDE6790, 16 bytes long.
 Data: <xz&#222;&#156;&#218;           > 78 7A DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001DA9CDE6FB0, 16 bytes long.
 Data: <Pz&#222;&#156;&#218;           > 50 7A DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001DA9CDDFE60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{308} normal block at 0x000001DA9CDE6F10, 16 bytes long.
 Data: <(z&#222;&#156;&#218;           > 28 7A DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001DA9CDE6920, 16 bytes long.
 Data: < z&#222;&#156;&#218;           > 00 7A DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001DA9CDE7690, 16 bytes long.
 Data: <&#216;y&#222;&#156;&#218;           > D8 79 DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001DA9CDE6880, 16 bytes long.
 Data: <&#176;y&#222;&#156;&#218;           > B0 79 DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001DA9CDE60C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{303} normal block at 0x000001DA9CDE6C40, 16 bytes long.
 Data: < &#254;&#220;&#156;&#218;           > 08 FE DC 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001DA9CDDF2C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{301} normal block at 0x000001DA9CDE7320, 16 bytes long.
 Data: <&#224;&#253;&#220;&#156;&#218;           > E0 FD DC 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001DA9CDE6BF0, 16 bytes long.
 Data: <&#184;&#253;&#220;&#156;&#218;           > B8 FD DC 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DA9CDE6BA0, 16 bytes long.
 Data: < &#253;&#220;&#156;&#218;           > 90 FD DC 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DA9CDE6B50, 16 bytes long.
 Data: <h&#253;&#220;&#156;&#218;           > 68 FD DC 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DA9CDE6B00, 16 bytes long.
 Data: <@&#253;&#220;&#156;&#218;           > 40 FD DC 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DA9CDE7050, 16 bytes long.
 Data: < &#253;&#220;&#156;&#218;           > 18 FD DC 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DA9CDDFC80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{293} normal block at 0x000001DA9CDE6E20, 16 bytes long.
 Data: <&#240;&#252;&#220;&#156;&#218;           > F0 FC DC 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DA9CDCFCF0, 320 bytes long.
 Data: < n&#222;&#156;&#218;    &#252;&#221;&#156;&#218;   > 20 6E DE 9C DA 01 00 00 80 FC DD 9C DA 01 00 00 
{291} normal block at 0x000001DA9CDE73C0, 16 bytes long.
 Data: < y&#222;&#156;&#218;           > 90 79 DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DA9CDE6AB0, 16 bytes long.
 Data: <hy&#222;&#156;&#218;           > 68 79 DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DA9CDDF8C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{288} normal block at 0x000001DA9CDE76E0, 16 bytes long.
 Data: <@y&#222;&#156;&#218;           > 40 79 DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DA9CDDF9E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{286} normal block at 0x000001DA9CDE6D30, 16 bytes long.
 Data: < x&#222;&#156;&#218;           > 88 78 DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DA9CDE68D0, 16 bytes long.
 Data: <`x&#222;&#156;&#218;           > 60 78 DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DA9CDE6CE0, 16 bytes long.
 Data: <8x&#222;&#156;&#218;           > 38 78 DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DA9CDE6A60, 16 bytes long.
 Data: < x&#222;&#156;&#218;           > 10 78 DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DA9CDE6E70, 16 bytes long.
 Data: <&#232;w&#222;&#156;&#218;           > E8 77 DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DA9CDE6A10, 16 bytes long.
 Data: <&#192;w&#222;&#156;&#218;           > C0 77 DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DA9CDE7140, 16 bytes long.
 Data: < ^&#222;&#156;&#218;           > 20 5E DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DA9CDE5E20, 40 bytes long.
 Data: <@q&#222;&#156;&#218;   &#208;\&#222;&#156;&#218;   > 40 71 DE 9C DA 01 00 00 D0 5C DE 9C DA 01 00 00 
{277} normal block at 0x000001DA9CDE6C90, 16 bytes long.
 Data: <&#160;w&#222;&#156;&#218;           > A0 77 DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DA9CDE69C0, 16 bytes long.
 Data: <xw&#222;&#156;&#218;           > 78 77 DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DA9CDDFE00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{274} normal block at 0x000001DA9CDE75A0, 16 bytes long.
 Data: <Pw&#222;&#156;&#218;           > 50 77 DE 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DA9CDE7750, 992 bytes long.
 Data: <&#160;u&#222;&#156;&#218;    &#254;&#221;&#156;&#218;   > A0 75 DE 9C DA 01 00 00 00 FE DD 9C DA 01 00 00 
{109} normal block at 0x000001DA9CDDF560, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{108} normal block at 0x000001DA9CDDB260, 16 bytes long.
 Data: < &#250;&#220;&#156;&#218;           > 00 FA DC 9C DA 01 00 00 00 00 00 00 00 00 00 00 
{107} normal block at 0x000001DA9CDCFA00, 40 bytes long.
 Data: <`&#178;&#221;&#156;&#218;   `&#245;&#221;&#156;&#218;   > 60 B2 DD 9C DA 01 00 00 60 F5 DD 9C DA 01 00 00 
{86} normal block at 0x000001DA9CDDB3F0, 16 bytes long.
 Data: < &#234; &#161;&#247;           > 80 EA 8D A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001DA9CDDB710, 16 bytes long.
 Data: <@&#233; &#161;&#247;           > 40 E9 8D A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001DA9CDDB8A0, 16 bytes long.
 Data: <&#248;W&#138;&#161;&#247;           > F8 57 8A A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001DA9CDDB030, 16 bytes long.
 Data: <&#216;W&#138;&#161;&#247;           > D8 57 8A A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001DA9CDDB170, 16 bytes long.
 Data: <P &#138;&#161;&#247;           > 50 04 8A A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001DA9CDDB850, 16 bytes long.
 Data: <0 &#138;&#161;&#247;           > 30 04 8A A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001DA9CDDB5D0, 16 bytes long.
 Data: <&#224; &#138;&#161;&#247;           > E0 02 8A A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001DA9CDDB1C0, 16 bytes long.
 Data: <  &#138;&#161;&#247;           > 10 04 8A A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001DA9CDDBC10, 16 bytes long.
 Data: <p &#138;&#161;&#247;           > 70 04 8A A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001DA9CDDB3A0, 16 bytes long.
 Data: < &#192; &#161;&#247;           > 18 C0 88 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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