Task 38665996

Name test_893-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND8503_0
Workunit 31609030
Created 25 Oct 2026, 1:54:05 UTC
Sent 25 Oct 2026, 3:37:49 UTC
Report deadline 30 Oct 2026, 3:37:49 UTC
Received 25 Oct 2026, 20:06:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654134
Run time 6 hours 47 min 33 sec
CPU time 6 hours 31 min 45 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 13,827.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 641.83 MB
Peak swap size 6.89 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:21:39 (17604): wrapper (7.9.26016): starting
05:21:39 (17604): 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
05:21:41 (17604): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:21:41 (17604): 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\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\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
12:07:55 (17604): C:/Windows/system32/cmd.exe exited; CPU time 23505.031250
12:07:55 (17604): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 584580531 bytes.
Dumping objects ->
{3835490} normal block at 0x0000020FA08A55F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x0000020FA08A5350, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x0000020FA08A5190, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835457} normal block at 0x0000020FA08A5430, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x0000020FA08A5580, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835415} normal block at 0x0000020FA25D9270, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835402} normal block at 0x0000020FA089E3C0, 8 bytes long.
 Data: <  &#212;&#160;    > 00 00 D4 A0 0F 02 00 00 
{3833961} normal block at 0x0000020FA089D880, 8 bytes long.
 Data: <`L&#138;&#160;    > 60 4C 8A A0 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020FA08A2290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020FA0896840, 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 0x0000020FA08A64F0, 16 bytes long.
 Data: <8r&#138;&#160;            > 38 72 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020FA08A67C0, 16 bytes long.
 Data: < r&#138;&#160;            > 10 72 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020FA089F940, 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 0x0000020FA08A64A0, 16 bytes long.
 Data: <&#232;q&#138;&#160;            > E8 71 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020FA08A6270, 16 bytes long.
 Data: <&#192;q&#138;&#160;            > C0 71 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020FA08A6720, 16 bytes long.
 Data: < q&#138;&#160;            > 98 71 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020FA08A6130, 16 bytes long.
 Data: <pq&#138;&#160;            > 70 71 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020FA08A57B0, 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 0x0000020FA08A60E0, 16 bytes long.
 Data: <X&#249; &#160;            > 58 F9 88 A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020FA08A0060, 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 0x0000020FA08A6450, 16 bytes long.
 Data: <0&#249; &#160;            > 30 F9 88 A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020FA08A6EA0, 16 bytes long.
 Data: < &#249; &#160;            > 08 F9 88 A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020FA08A6400, 16 bytes long.
 Data: <&#224;&#248; &#160;            > E0 F8 88 A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020FA08A63B0, 16 bytes long.
 Data: <&#184;&#248; &#160;            > B8 F8 88 A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020FA08A6D60, 16 bytes long.
 Data: < &#248; &#160;            > 90 F8 88 A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020FA08A6040, 16 bytes long.
 Data: <h&#248; &#160;            > 68 F8 88 A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020FA089FC40, 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 0x0000020FA08A6220, 16 bytes long.
 Data: <@&#248; &#160;            > 40 F8 88 A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020FA088F840, 320 bytes long.
 Data: < b&#138;&#160;    @&#252;&#137;&#160;    > 20 62 8A A0 0F 02 00 00 40 FC 89 A0 0F 02 00 00 
{276} normal block at 0x0000020FA08A5FF0, 16 bytes long.
 Data: <Pq&#138;&#160;            > 50 71 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020FA08A6D10, 16 bytes long.
 Data: <(q&#138;&#160;            > 28 71 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020FA089F7C0, 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 0x0000020FA08A66D0, 16 bytes long.
 Data: < q&#138;&#160;            > 00 71 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020FA08A03C0, 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 0x0000020FA08A6B80, 16 bytes long.
 Data: <Hp&#138;&#160;            > 48 70 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020FA08A6770, 16 bytes long.
 Data: < p&#138;&#160;            > 20 70 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020FA08A6310, 16 bytes long.
 Data: <&#248;o&#138;&#160;            > F8 6F 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020FA08A65E0, 16 bytes long.
 Data: <&#208;o&#138;&#160;            > D0 6F 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020FA08A6C20, 16 bytes long.
 Data: <&#168;o&#138;&#160;            > A8 6F 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020FA08A6090, 16 bytes long.
 Data: < o&#138;&#160;            > 80 6F 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020FA08A6540, 16 bytes long.
 Data: <@W&#138;&#160;            > 40 57 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020FA08A5740, 40 bytes long.
 Data: <@e&#138;&#160;    p&#146;]&#162;    > 40 65 8A A0 0F 02 00 00 70 92 5D A2 0F 02 00 00 
{262} normal block at 0x0000020FA08A6590, 16 bytes long.
 Data: <`o&#138;&#160;            > 60 6F 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020FA08A5FA0, 16 bytes long.
 Data: <8o&#138;&#160;            > 38 6F 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020FA08A05A0, 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 0x0000020FA08A6680, 16 bytes long.
 Data: < o&#138;&#160;            > 10 6F 8A A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020FA08A6F10, 992 bytes long.
 Data: < f&#138;&#160;    &#160; &#138;&#160;    > 80 66 8A A0 0F 02 00 00 A0 05 8A A0 0F 02 00 00 
{94} normal block at 0x0000020FA089FA60, 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 0x0000020FA089DBA0, 16 bytes long.
 Data: <&#192;&#240; &#160;            > C0 F0 88 A0 0F 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000020FA088F0C0, 40 bytes long.
 Data: <&#160;&#219;&#137;&#160;    `&#250;&#137;&#160;    > A0 DB 89 A0 0F 02 00 00 60 FA 89 A0 0F 02 00 00 
{71} normal block at 0x0000020FA089DC90, 16 bytes long.
 Data: < &#234;aP&#246;           > 80 EA 61 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020FA089E2D0, 16 bytes long.
 Data: <@&#233;aP&#246;           > 40 E9 61 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020FA089DD80, 16 bytes long.
 Data: <&#248;W^P&#246;           > F8 57 5E 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020FA089E500, 16 bytes long.
 Data: <&#216;W^P&#246;           > D8 57 5E 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020FA089E230, 16 bytes long.
 Data: <P ^P&#246;           > 50 04 5E 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020FA089DFB0, 16 bytes long.
 Data: <0 ^P&#246;           > 30 04 5E 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020FA089E730, 16 bytes long.
 Data: <&#224; ^P&#246;           > E0 02 5E 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020FA089E190, 16 bytes long.
 Data: <  ^P&#246;           > 10 04 5E 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020FA089E0F0, 16 bytes long.
 Data: <p ^P&#246;           > 70 04 5E 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020FA089E1E0, 16 bytes long.
 Data: < &#192;\P&#246;           > 18 C0 5C 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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