Task 38682360

Name test_117-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND9487_0
Workunit 31623978
Created 27 Oct 2026, 7:29:45 UTC
Sent 27 Oct 2026, 7:29:49 UTC
Report deadline 1 Nov 2026, 7:29:49 UTC
Received 27 Oct 2026, 10:22:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629467
Run time 1 hours 19 min 18 sec
CPU time 1 hours 9 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 8,189.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.61 MB
Peak swap size 5.24 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:05:49 (3864): wrapper (7.9.26016): starting
02:05:49 (3864): 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
02:05:53 (3864): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:05:53 (3864): 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\12\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\12\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
03:21:40 (3864): C:/Windows/system32/cmd.exe exited; CPU time 4178.468750
03:21:40 (3864): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 80298759 bytes.
Dumping objects ->
{3835230} normal block at 0x000001D935994540, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001D933BA4FB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001D933BA4D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x000001D933BA4A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001D933BA4CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x000001D9359092D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x000001D933BFCEE0, 141 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) : {3835141} normal block at 0x000001D933B9EEC0, 8 bytes long.
 Data: <   4&#217;   > 00 00 08 34 D9 01 00 00 
{3834541} normal block at 0x000001D933BFCD40, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001D933B9F1E0, 8 bytes long.
 Data: <@;&#150;5&#217;   > 40 3B 96 35 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D933B9DE90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D933B8EAB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001D933BA5F90, 16 bytes long.
 Data: < X&#186;3&#217;           > 08 58 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D933BA6800, 16 bytes long.
 Data: <&#224;W&#186;3&#217;           > E0 57 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D933B9FAE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001D933BA67B0, 16 bytes long.
 Data: <&#184;W&#186;3&#217;           > B8 57 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D933BA6530, 16 bytes long.
 Data: < W&#186;3&#217;           > 90 57 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D933BA5EA0, 16 bytes long.
 Data: <hW&#186;3&#217;           > 68 57 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D933BA65D0, 16 bytes long.
 Data: <@W&#186;3&#217;           > 40 57 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D933BA4B50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001D933BA5B30, 16 bytes long.
 Data: < &#233;&#185;3&#217;           > 08 E9 B9 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D933BA0020, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001D933BA6670, 16 bytes long.
 Data: <&#224;&#232;&#185;3&#217;           > E0 E8 B9 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D933BA5EF0, 16 bytes long.
 Data: <&#184;&#232;&#185;3&#217;           > B8 E8 B9 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D933BA68A0, 16 bytes long.
 Data: < &#232;&#185;3&#217;           > 90 E8 B9 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D933BA6760, 16 bytes long.
 Data: <h&#232;&#185;3&#217;           > 68 E8 B9 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D933BA62B0, 16 bytes long.
 Data: <@&#232;&#185;3&#217;           > 40 E8 B9 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D933BA6440, 16 bytes long.
 Data: < &#232;&#185;3&#217;           > 18 E8 B9 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D933B9FF00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001D933BA64E0, 16 bytes long.
 Data: <&#240;&#231;&#185;3&#217;           > F0 E7 B9 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D933B9E7F0, 320 bytes long.
 Data: <&#224;d&#186;3&#217;    &#255;&#185;3&#217;   > E0 64 BA 33 D9 01 00 00 00 FF B9 33 D9 01 00 00 
{275} normal block at 0x000001D933BA6490, 16 bytes long.
 Data: < W&#186;3&#217;           > 20 57 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D933BA6620, 16 bytes long.
 Data: <&#248;V&#186;3&#217;           > F8 56 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D933B9FF60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001D933BA66C0, 16 bytes long.
 Data: <&#208;V&#186;3&#217;           > D0 56 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D933B9FEA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001D933BA6710, 16 bytes long.
 Data: < V&#186;3&#217;           > 18 56 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D933BA6580, 16 bytes long.
 Data: <&#240;U&#186;3&#217;           > F0 55 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D933BA5950, 16 bytes long.
 Data: <&#200;U&#186;3&#217;           > C8 55 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D933BA5E50, 16 bytes long.
 Data: <&#160;U&#186;3&#217;           > A0 55 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D933BA5D60, 16 bytes long.
 Data: <xU&#186;3&#217;           > 78 55 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D933B9EE70, 16 bytes long.
 Data: <PU&#186;3&#217;           > 50 55 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D933B9EE20, 16 bytes long.
 Data: <&#208;N&#186;3&#217;           > D0 4E BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D933BA4ED0, 40 bytes long.
 Data: < &#238;&#185;3&#217;   &#208;&#146; 5&#217;   > 20 EE B9 33 D9 01 00 00 D0 92 90 35 D9 01 00 00 
{261} normal block at 0x000001D933B9ED30, 16 bytes long.
 Data: <0U&#186;3&#217;           > 30 55 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D933B9EC90, 16 bytes long.
 Data: < U&#186;3&#217;           > 08 55 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D933BA0860, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001D933B9F820, 16 bytes long.
 Data: <&#224;T&#186;3&#217;           > E0 54 BA 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D933BA54E0, 992 bytes long.
 Data: < &#248;&#185;3&#217;   ` &#186;3&#217;   > 20 F8 B9 33 D9 01 00 00 60 08 BA 33 D9 01 00 00 
{93} normal block at 0x000001D933BA0380, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001D933B9F7D0, 16 bytes long.
 Data: < &#248;&#184;3&#217;           > 10 F8 B8 33 D9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D933B8F810, 40 bytes long.
 Data: <&#208;&#247;&#185;3&#217;     &#186;3&#217;   > D0 F7 B9 33 D9 01 00 00 80 03 BA 33 D9 01 00 00 
{70} normal block at 0x000001D933B9EB50, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D933B9F3C0, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D933B9F910, 16 bytes long.
 Data: <&#248;W&#253; &#247;           > F8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D933B9F5A0, 16 bytes long.
 Data: <&#216;W&#253; &#247;           > D8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D933B9F8C0, 16 bytes long.
 Data: <P &#253; &#247;           > 50 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D933B9ED80, 16 bytes long.
 Data: <0 &#253; &#247;           > 30 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D933B9EDD0, 16 bytes long.
 Data: <&#224; &#253; &#247;           > E0 02 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D933B9F2D0, 16 bytes long.
 Data: <  &#253; &#247;           > 10 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D933B9F370, 16 bytes long.
 Data: <p &#253; &#247;           > 70 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D933B9F730, 16 bytes long.
 Data: < &#192;&#251; &#247;           > 18 C0 FB 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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