Task 38658786

Name test_1059-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND3432_0
Workunit 31602351
Created 24 Oct 2026, 13:00:42 UTC
Sent 24 Oct 2026, 14:04:05 UTC
Report deadline 29 Oct 2026, 14:04:05 UTC
Received 24 Oct 2026, 15:37:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648105
Run time 40 min 23 sec
CPU time 39 min 7 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,806.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 661.30 MB
Peak swap size 2.96 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
10:53:11 (34028): wrapper (7.9.26016): starting
10:53:11 (34028): 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
10:53:27 (34028): Library/usr/bin/tar.exe exited; CPU time 0.187500
10:53:27 (34028): 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\1\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\1\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
11:36:40 (34028): C:/Windows/system32/cmd.exe exited; CPU time 2347.375000
11:36:40 (34028): 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: 62297793 bytes.
Dumping objects ->
{3835277} normal block at 0x000001F4AB57C6A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001F4AB57CF60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000001F4AB57CB70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x000001F4AB57D0B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001F4AB57D040, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x000001F4AD1B4D40, 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) : {3835189} normal block at 0x000001F4AB54C1F0, 8 bytes long.
 Data: <  &#169;&#171;&#244;   > 00 00 A9 AB F4 01 00 00 
{3833987} normal block at 0x000001F4AB54C150, 8 bytes long.
 Data: < W &#173;&#244;   > 20 57 1B AD F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000001F4AB551D30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001F4AB540D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x000001F4AB558A40, 16 bytes long.
 Data: <H&#145;U&#171;&#244;           > 48 91 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001F4AB5584A0, 16 bytes long.
 Data: < &#145;U&#171;&#244;           > 20 91 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001F4AB5556D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x000001F4AB5587C0, 16 bytes long.
 Data: <&#248; U&#171;&#244;           > F8 90 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001F4AB557EB0, 16 bytes long.
 Data: <&#208; U&#171;&#244;           > D0 90 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001F4AB557FA0, 16 bytes long.
 Data: <&#168; U&#171;&#244;           > A8 90 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001F4AB5583B0, 16 bytes long.
 Data: <  U&#171;&#244;           > 80 90 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001F4AB5500C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x000001F4AB558D10, 16 bytes long.
 Data: <h T&#171;&#244;           > 68 8F 54 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F4AB555C70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x000001F4AB5589A0, 16 bytes long.
 Data: <@ T&#171;&#244;           > 40 8F 54 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F4AB558130, 16 bytes long.
 Data: <  T&#171;&#244;           > 18 8F 54 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F4AB558360, 16 bytes long.
 Data: <&#240;&#142;T&#171;&#244;           > F0 8E 54 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F4AB558770, 16 bytes long.
 Data: <&#200;&#142;T&#171;&#244;           > C8 8E 54 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F4AB557F00, 16 bytes long.
 Data: <&#160;&#142;T&#171;&#244;           > A0 8E 54 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F4AB558540, 16 bytes long.
 Data: <x&#142;T&#171;&#244;           > 78 8E 54 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F4AB5550D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x000001F4AB558310, 16 bytes long.
 Data: <P&#142;T&#171;&#244;           > 50 8E 54 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F4AB548E50, 320 bytes long.
 Data: < &#131;U&#171;&#244;   &#208;PU&#171;&#244;   > 10 83 55 AB F4 01 00 00 D0 50 55 AB F4 01 00 00 
{289} normal block at 0x000001F4AB558900, 16 bytes long.
 Data: <` U&#171;&#244;           > 60 90 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F4AB558B30, 16 bytes long.
 Data: <8 U&#171;&#244;           > 38 90 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F4AB5555B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x000001F4AB558720, 16 bytes long.
 Data: <  U&#171;&#244;           > 10 90 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F4AB555A90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x000001F4AB558450, 16 bytes long.
 Data: <X U&#171;&#244;           > 58 8F 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F4AB5586D0, 16 bytes long.
 Data: <0 U&#171;&#244;           > 30 8F 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F4AB5582C0, 16 bytes long.
 Data: <  U&#171;&#244;           > 08 8F 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F4AB557F50, 16 bytes long.
 Data: <&#224;&#142;U&#171;&#244;           > E0 8E 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F4AB558590, 16 bytes long.
 Data: <&#184;&#142;U&#171;&#244;           > B8 8E 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F4AB5588B0, 16 bytes long.
 Data: < &#142;U&#171;&#244;           > 90 8E 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F4AB558810, 16 bytes long.
 Data: <&#208; U&#171;&#244;           > D0 03 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F4AB5503D0, 40 bytes long.
 Data: <  U&#171;&#244;   @M &#173;&#244;   > 10 88 55 AB F4 01 00 00 40 4D 1B AD F4 01 00 00 
{275} normal block at 0x000001F4AB558950, 16 bytes long.
 Data: <p&#142;U&#171;&#244;           > 70 8E 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F4AB5589F0, 16 bytes long.
 Data: <H&#142;U&#171;&#244;           > 48 8E 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F4AB555250, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x000001F4AB558DB0, 16 bytes long.
 Data: < &#142;U&#171;&#244;           > 20 8E 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F4AB558E20, 992 bytes long.
 Data: <&#176; U&#171;&#244;   PRU&#171;&#244;   > B0 8D 55 AB F4 01 00 00 50 52 55 AB F4 01 00 00 
{107} normal block at 0x000001F4AB555010, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x000001F4AB54CAB0, 16 bytes long.
 Data: <0 U&#171;&#244;           > 30 01 55 AB F4 01 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000001F4AB550130, 40 bytes long.
 Data: <&#176;&#202;T&#171;&#244;    PU&#171;&#244;   > B0 CA 54 AB F4 01 00 00 10 50 55 AB F4 01 00 00 
{84} normal block at 0x000001F4AB54CD30, 16 bytes long.
 Data: < &#234;&#145;k&#247;           > 80 EA 91 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001F4AB54C5B0, 16 bytes long.
 Data: <@&#233;&#145;k&#247;           > 40 E9 91 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001F4AB54CCE0, 16 bytes long.
 Data: <&#248;W&#142;k&#247;           > F8 57 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001F4AB54C2E0, 16 bytes long.
 Data: <&#216;W&#142;k&#247;           > D8 57 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001F4AB54CEC0, 16 bytes long.
 Data: <P &#142;k&#247;           > 50 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001F4AB54CC90, 16 bytes long.
 Data: <0 &#142;k&#247;           > 30 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001F4AB54C600, 16 bytes long.
 Data: <&#224; &#142;k&#247;           > E0 02 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001F4AB54BFC0, 16 bytes long.
 Data: <  &#142;k&#247;           > 10 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001F4AB54CC40, 16 bytes long.
 Data: <p &#142;k&#247;           > 70 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001F4AB54C380, 16 bytes long.
 Data: < &#192;&#140;k&#247;           > 18 C0 8C 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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