Task 38672563

Name test_690-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND0324_0
Workunit 31614695
Created 25 Oct 2026, 23:48:17 UTC
Sent 25 Oct 2026, 23:48:24 UTC
Report deadline 30 Oct 2026, 23:48:24 UTC
Received 26 Oct 2026, 0:21:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541192
Run time 29 min 41 sec
CPU time 25 min 19 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 744.55 MB
Peak swap size 13.03 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:53:19 (25744): wrapper (7.9.26016): starting
00:53:19 (25744): 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
00:53:21 (25744): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:53:21 (25744): 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
01:20:51 (25744): C:/Windows/system32/cmd.exe exited; CPU time 1519.078125
01:20:51 (25744): 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: 35136654 bytes.
Dumping objects ->
{3835586} normal block at 0x0000025D90C55E20, 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 0x0000025D92AB3170, 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 0x0000025D92AB3B90, 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 0x0000025D92AB33B0, 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 0x0000025D92AB29F0, 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 0x0000025D90C55DB0, 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 0x0000025D92A7DD50, 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 0x0000025D90C4B300, 8 bytes long.
 Data: <  &#191; ]   > 00 00 BF 90 5D 02 00 00 
{3834717} normal block at 0x0000025D92A7E930, 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 0x0000025D90C4BDA0, 8 bytes long.
 Data: < &#228;&#151;&#146;]   > 20 E4 97 92 5D 02 00 00 
..\zip\boinc_zip.cpp(122) : {327} normal block at 0x0000025D90C523E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x0000025D90C45D20, 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 0x0000025D90C57190, 16 bytes long.
 Data: <xz&#197; ]           > 78 7A C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x0000025D90C57140, 16 bytes long.
 Data: <Pz&#197; ]           > 50 7A C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000025D90C4EFC0, 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 0x0000025D90C56920, 16 bytes long.
 Data: <(z&#197; ]           > 28 7A C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000025D90C568D0, 16 bytes long.
 Data: < z&#197; ]           > 00 7A C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000025D90C575F0, 16 bytes long.
 Data: <&#216;y&#197; ]           > D8 79 C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000025D90C56E20, 16 bytes long.
 Data: <&#176;y&#197; ]           > B0 79 C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000025D90C56280, 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 0x0000025D90C56BF0, 16 bytes long.
 Data: <&#248; &#196; ]           > F8 9D C4 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000025D90C4EF60, 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 0x0000025D90C56FB0, 16 bytes long.
 Data: <&#208; &#196; ]           > D0 9D C4 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025D90C56EC0, 16 bytes long.
 Data: <&#168; &#196; ]           > A8 9D C4 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025D90C57690, 16 bytes long.
 Data: <  &#196; ]           > 80 9D C4 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025D90C56BA0, 16 bytes long.
 Data: <X &#196; ]           > 58 9D C4 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025D90C57370, 16 bytes long.
 Data: <0 &#196; ]           > 30 9D C4 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025D90C56DD0, 16 bytes long.
 Data: <  &#196; ]           > 08 9D C4 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025D90C4F5C0, 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 0x0000025D90C57500, 16 bytes long.
 Data: <&#224;&#156;&#196; ]           > E0 9C C4 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025D90C49CE0, 320 bytes long.
 Data: < u&#197; ]   &#192;&#245;&#196; ]   > 00 75 C5 90 5D 02 00 00 C0 F5 C4 90 5D 02 00 00 
{291} normal block at 0x0000025D90C56F60, 16 bytes long.
 Data: < y&#197; ]           > 90 79 C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025D90C56A60, 16 bytes long.
 Data: <hy&#197; ]           > 68 79 C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025D90C4FAA0, 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 0x0000025D90C57410, 16 bytes long.
 Data: <@y&#197; ]           > 40 79 C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025D90C4F500, 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 0x0000025D90C56F10, 16 bytes long.
 Data: < x&#197; ]           > 88 78 C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025D90C56B50, 16 bytes long.
 Data: <`x&#197; ]           > 60 78 C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025D90C574B0, 16 bytes long.
 Data: <8x&#197; ]           > 38 78 C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025D90C57320, 16 bytes long.
 Data: < x&#197; ]           > 10 78 C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025D90C567E0, 16 bytes long.
 Data: <&#232;w&#197; ]           > E8 77 C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025D90C56880, 16 bytes long.
 Data: <&#192;w&#197; ]           > C0 77 C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025D90C570F0, 16 bytes long.
 Data: <p_&#197; ]           > 70 5F C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025D90C55F70, 40 bytes long.
 Data: <&#240;p&#197; ]   &#176;]&#197; ]   > F0 70 C5 90 5D 02 00 00 B0 5D C5 90 5D 02 00 00 
{277} normal block at 0x0000025D90C573C0, 16 bytes long.
 Data: <&#160;w&#197; ]           > A0 77 C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025D90C56830, 16 bytes long.
 Data: <xw&#197; ]           > 78 77 C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025D90C4FE00, 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 0x0000025D90C56A10, 16 bytes long.
 Data: <Pw&#197; ]           > 50 77 C5 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025D90C57750, 992 bytes long.
 Data: < j&#197; ]    &#254;&#196; ]   > 10 6A C5 90 5D 02 00 00 00 FE C4 90 5D 02 00 00 
{109} normal block at 0x0000025D90C4FB60, 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 0x0000025D90C4B080, 16 bytes long.
 Data: < &#222;&#195; ]           > 90 DE C3 90 5D 02 00 00 00 00 00 00 00 00 00 00 
{107} normal block at 0x0000025D90C3DE90, 40 bytes long.
 Data: < &#176;&#196; ]   `&#251;&#196; ]   > 80 B0 C4 90 5D 02 00 00 60 FB C4 90 5D 02 00 00 
{86} normal block at 0x0000025D90C4B5D0, 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 0x0000025D90C4BB70, 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 0x0000025D90C4BAD0, 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 0x0000025D90C4B670, 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 0x0000025D90C4B7B0, 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 0x0000025D90C4AF90, 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 0x0000025D90C4BD00, 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 0x0000025D90C4BBC0, 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 0x0000025D90C4BDF0, 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 0x0000025D90C4AFE0, 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>
]]>


©2026 Universitat Pompeu Fabra