Task 38676913

Name test_978-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND2983_0
Workunit 31618804
Created 26 Oct 2026, 12:42:56 UTC
Sent 26 Oct 2026, 12:42:56 UTC
Report deadline 31 Oct 2026, 12:42:56 UTC
Received 26 Oct 2026, 17:02:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654638
Run time 47 min 9 sec
CPU time 43 min 32 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,725.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 687.91 MB
Peak swap size 5.43 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:15:17 (4676): wrapper (7.9.26016): starting
17:15:17 (4676): 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
17:15:19 (4676): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:15:19 (4676): 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\13\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\13\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
18:00:52 (4676): C:/Windows/system32/cmd.exe exited; CPU time 2612.546875
18:00:52 (4676): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 62545757 bytes.
Dumping objects ->
{3835437} normal block at 0x000002297887B040, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835426} normal block at 0x000002297887A5C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835415} normal block at 0x000002297887AFD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835404} normal block at 0x00000229788558F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835393} normal block at 0x0000022978855880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835362} normal block at 0x000002297A519D70, 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) : {3835349} normal block at 0x000002297884D930, 8 bytes long.
 Data: <  &#206;x)   > 00 00 CE 78 29 02 00 00 
{3833967} normal block at 0x000002297884E420, 8 bytes long.
 Data: <&#240;PZz)   > F0 50 5A 7A 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000022978852300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000229788471D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000022978856540, 16 bytes long.
 Data: <8r&#133;x)           > 38 72 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022978856E00, 16 bytes long.
 Data: < r&#133;x)           > 10 72 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002297884FA90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000022978856860, 16 bytes long.
 Data: <&#232;q&#133;x)           > E8 71 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022978855FA0, 16 bytes long.
 Data: <&#192;q&#133;x)           > C0 71 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000229788561D0, 16 bytes long.
 Data: < q&#133;x)           > 98 71 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000229788568B0, 16 bytes long.
 Data: <pq&#133;x)           > 70 71 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000229788557A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000022978856B80, 16 bytes long.
 Data: <X&#250;&#131;x)           > 58 FA 83 78 29 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002297884FB50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000022978856720, 16 bytes long.
 Data: <0&#250;&#131;x)           > 30 FA 83 78 29 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022978856810, 16 bytes long.
 Data: < &#250;&#131;x)           > 08 FA 83 78 29 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022978856CC0, 16 bytes long.
 Data: <&#224;&#249;&#131;x)           > E0 F9 83 78 29 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022978856E50, 16 bytes long.
 Data: <&#184;&#249;&#131;x)           > B8 F9 83 78 29 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000229788564F0, 16 bytes long.
 Data: < &#249;&#131;x)           > 90 F9 83 78 29 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000229788562C0, 16 bytes long.
 Data: <h&#249;&#131;x)           > 68 F9 83 78 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002297884F9D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000022978856950, 16 bytes long.
 Data: <@&#249;&#131;x)           > 40 F9 83 78 29 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002297883F940, 320 bytes long.
 Data: <Pi&#133;x)   &#208;&#249;&#132;x)   > 50 69 85 78 29 02 00 00 D0 F9 84 78 29 02 00 00 
{279} normal block at 0x0000022978856770, 16 bytes long.
 Data: <Pq&#133;x)           > 50 71 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022978856A40, 16 bytes long.
 Data: <(q&#133;x)           > 28 71 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002297884F8B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000022978856900, 16 bytes long.
 Data: < q&#133;x)           > 00 71 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000229788506F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000022978856450, 16 bytes long.
 Data: <Hp&#133;x)           > 48 70 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022978856220, 16 bytes long.
 Data: < p&#133;x)           > 20 70 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022978856310, 16 bytes long.
 Data: <&#248;o&#133;x)           > F8 6F 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022978856C70, 16 bytes long.
 Data: <&#208;o&#133;x)           > D0 6F 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022978856180, 16 bytes long.
 Data: <&#168;o&#133;x)           > A8 6F 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000229788567C0, 16 bytes long.
 Data: < o&#133;x)           > 80 6F 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000229788569F0, 16 bytes long.
 Data: <&#208;Y&#133;x)           > D0 59 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000229788559D0, 40 bytes long.
 Data: <&#240;i&#133;x)   p Qz)   > F0 69 85 78 29 02 00 00 70 9D 51 7A 29 02 00 00 
{265} normal block at 0x00000229788566D0, 16 bytes long.
 Data: <`o&#133;x)           > 60 6F 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022978856C20, 16 bytes long.
 Data: <8o&#133;x)           > 38 6F 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022978850630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000022978856DB0, 16 bytes long.
 Data: < o&#133;x)           > 10 6F 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022978856F10, 992 bytes long.
 Data: <&#176;m&#133;x)   0 &#133;x)   > B0 6D 85 78 29 02 00 00 30 06 85 78 29 02 00 00 
{97} normal block at 0x00000229788507B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002297884E600, 16 bytes long.
 Data: <@S&#133;x)           > 40 53 85 78 29 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000022978855340, 40 bytes long.
 Data: < &#230;&#132;x)   &#176; &#133;x)   > 00 E6 84 78 29 02 00 00 B0 07 85 78 29 02 00 00 
{74} normal block at 0x000002297884DD40, 16 bytes long.
 Data: < &#234;@&#249;&#246;           > 80 EA 40 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002297884DD90, 16 bytes long.
 Data: <@&#233;@&#249;&#246;           > 40 E9 40 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002297884E510, 16 bytes long.
 Data: <&#248;W=&#249;&#246;           > F8 57 3D F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002297884E380, 16 bytes long.
 Data: <&#216;W=&#249;&#246;           > D8 57 3D F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002297884E7E0, 16 bytes long.
 Data: <P =&#249;&#246;           > 50 04 3D F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002297884DB10, 16 bytes long.
 Data: <0 =&#249;&#246;           > 30 04 3D F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002297884DE80, 16 bytes long.
 Data: <&#224; =&#249;&#246;           > E0 02 3D F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002297884E240, 16 bytes long.
 Data: <  =&#249;&#246;           > 10 04 3D F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002297884E290, 16 bytes long.
 Data: <p =&#249;&#246;           > 70 04 3D F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002297884E2E0, 16 bytes long.
 Data: < &#192;;&#249;&#246;           > 18 C0 3B F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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