Task 38678517

Name test_762-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND7027_0
Workunit 31620332
Created 26 Oct 2026, 17:39:49 UTC
Sent 26 Oct 2026, 17:39:54 UTC
Report deadline 31 Oct 2026, 17:39:54 UTC
Received 26 Oct 2026, 18:04:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641471
Run time 23 min 12 sec
CPU time 21 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,609.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.08 MB
Peak swap size 8.48 GB
Peak disk usage 3.93 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:41:13 (7672): wrapper (7.9.26016): starting
17:41:13 (7672): 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
17:41:14 (7672): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:41:14 (7672): 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
18:03:23 (7672): C:/Windows/system32/cmd.exe exited; CPU time 1286.203125
18:03:23 (7672): 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: 22434079 bytes.
Dumping objects ->
{3835253} normal block at 0x000001E525ADCE00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000001E523DF4A30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001E523DF4F00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835220} normal block at 0x000001E523DF4F70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001E523DF4E90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835178} normal block at 0x000001E525B260D0, 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) : {3835165} normal block at 0x000001E523DF0780, 8 bytes long.
 Data: <   $&#229;   > 00 00 1B 24 E5 01 00 00 
{3833961} normal block at 0x000001E523DEFDD0, 8 bytes long.
 Data: <&#160;<&#184;%&#229;   > A0 3C B8 25 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E523DF0B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E523DE6C20, 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 0x000001E523DF5BF0, 16 bytes long.
 Data: < Y&#223;#&#229;           > 18 59 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E523DF6870, 16 bytes long.
 Data: <&#240;X&#223;#&#229;           > F0 58 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E523DEF690, 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 0x000001E523DF6230, 16 bytes long.
 Data: <&#200;X&#223;#&#229;           > C8 58 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E523DF5CE0, 16 bytes long.
 Data: <&#160;X&#223;#&#229;           > A0 58 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E523DF5AB0, 16 bytes long.
 Data: <xX&#223;#&#229;           > 78 58 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E523DF5E70, 16 bytes long.
 Data: <PX&#223;#&#229;           > 50 58 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E523DF4FE0, 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 0x000001E523DF5FB0, 16 bytes long.
 Data: <h&#232;&#222;#&#229;           > 68 E8 DE 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E523DEEE50, 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 0x000001E523DF6140, 16 bytes long.
 Data: <@&#232;&#222;#&#229;           > 40 E8 DE 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E523DF69B0, 16 bytes long.
 Data: < &#232;&#222;#&#229;           > 18 E8 DE 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E523DF60F0, 16 bytes long.
 Data: <&#240;&#231;&#222;#&#229;           > F0 E7 DE 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E523DF6910, 16 bytes long.
 Data: <&#200;&#231;&#222;#&#229;           > C8 E7 DE 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E523DF5C90, 16 bytes long.
 Data: <&#160;&#231;&#222;#&#229;           > A0 E7 DE 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E523DF6730, 16 bytes long.
 Data: <x&#231;&#222;#&#229;           > 78 E7 DE 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E523DEF2D0, 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 0x000001E523DF5A60, 16 bytes long.
 Data: <P&#231;&#222;#&#229;           > 50 E7 DE 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E523DEE750, 320 bytes long.
 Data: <`Z&#223;#&#229;   &#208;&#242;&#222;#&#229;   > 60 5A DF 23 E5 01 00 00 D0 F2 DE 23 E5 01 00 00 
{276} normal block at 0x000001E523DF61E0, 16 bytes long.
 Data: <0X&#223;#&#229;           > 30 58 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E523DF5F10, 16 bytes long.
 Data: < X&#223;#&#229;           > 08 58 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E523DEF090, 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 0x000001E523DF6820, 16 bytes long.
 Data: <&#224;W&#223;#&#229;           > E0 57 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E523DEF270, 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 0x000001E523DF6960, 16 bytes long.
 Data: <(W&#223;#&#229;           > 28 57 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E523DF6690, 16 bytes long.
 Data: < W&#223;#&#229;           > 00 57 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E523DF6370, 16 bytes long.
 Data: <&#216;V&#223;#&#229;           > D8 56 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E523DF66E0, 16 bytes long.
 Data: <&#176;V&#223;#&#229;           > B0 56 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E523DF0910, 16 bytes long.
 Data: < V&#223;#&#229;           > 88 56 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E523DF06E0, 16 bytes long.
 Data: <`V&#223;#&#229;           > 60 56 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E523DF0690, 16 bytes long.
 Data: <&#160;J&#223;#&#229;           > A0 4A DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E523DF4AA0, 40 bytes long.
 Data: <  &#223;#&#229;   &#208;`&#178;%&#229;   > 90 06 DF 23 E5 01 00 00 D0 60 B2 25 E5 01 00 00 
{262} normal block at 0x000001E523DF0640, 16 bytes long.
 Data: <@V&#223;#&#229;           > 40 56 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E523DF0460, 16 bytes long.
 Data: < V&#223;#&#229;           > 18 56 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E523DEF330, 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 0x000001E523DF0280, 16 bytes long.
 Data: <&#240;U&#223;#&#229;           > F0 55 DF 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E523DF55F0, 992 bytes long.
 Data: <  &#223;#&#229;   0&#243;&#222;#&#229;   > 80 02 DF 23 E5 01 00 00 30 F3 DE 23 E5 01 00 00 
{94} normal block at 0x000001E523DEEC10, 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 0x000001E523DEFD80, 16 bytes long.
 Data: <&#224;&#240;&#221;#&#229;           > E0 F0 DD 23 E5 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E523DDF0E0, 40 bytes long.
 Data: < &#253;&#222;#&#229;    &#236;&#222;#&#229;   > 80 FD DE 23 E5 01 00 00 10 EC DE 23 E5 01 00 00 
{71} normal block at 0x000001E523DEFE20, 16 bytes long.
 Data: < &#234;tx&#247;           > 80 EA 74 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E523DEFCE0, 16 bytes long.
 Data: <@&#233;tx&#247;           > 40 E9 74 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E523DF0050, 16 bytes long.
 Data: <&#248;Wqx&#247;           > F8 57 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E523DEFB50, 16 bytes long.
 Data: <&#216;Wqx&#247;           > D8 57 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E523DF03C0, 16 bytes long.
 Data: <P qx&#247;           > 50 04 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E523DEFC90, 16 bytes long.
 Data: <0 qx&#247;           > 30 04 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E523DF0370, 16 bytes long.
 Data: <&#224; qx&#247;           > E0 02 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E523DF0960, 16 bytes long.
 Data: <  qx&#247;           > 10 04 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E523DF07D0, 16 bytes long.
 Data: <p qx&#247;           > 70 04 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E523DF0000, 16 bytes long.
 Data: < &#192;ox&#247;           > 18 C0 6F 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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