Task 38680010

Name test_236-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND2740_0
Workunit 31621756
Created 26 Oct 2026, 22:29:27 UTC
Sent 26 Oct 2026, 22:29:38 UTC
Report deadline 31 Oct 2026, 22:29:38 UTC
Received 26 Oct 2026, 22:58:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630349
Run time 17 min 40 sec
CPU time 16 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 52,227.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 756.04 MB
Peak swap size 11.54 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:41:13 (1196): wrapper (7.9.26016): starting
15:41:13 (1196): 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
15:41:14 (1196): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:41:14 (1196): 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\5\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\5\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
15:58:16 (1196): C:/Windows/system32/cmd.exe exited; CPU time 986.390625
15:58:16 (1196): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 25347233 bytes.
Dumping objects ->
{3835512} normal block at 0x000001F8001452F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835501} normal block at 0x000001F800145210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835490} normal block at 0x000001F800145130, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835479} normal block at 0x000001F8001450C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000001F800144E90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835437} normal block at 0x000001F801F752B0, 64 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 0x000001F801F8F680, 102 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) : {3835423} normal block at 0x000001F80013F020, 8 bytes long.
 Data: <    &#248;   > 00 00 0F 00 F8 01 00 00 
{3834678} normal block at 0x000001F801F8EC30, 102 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 0x000001F80013FD90, 8 bytes long.
 Data: <&#160;&#218;  &#248;   > A0 DA 12 00 F8 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F80013E050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F800136200, 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 0x000001F800146370, 16 bytes long.
 Data: <&#168;l  &#248;           > A8 6C 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F800145CE0, 16 bytes long.
 Data: < l  &#248;           > 80 6C 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F800140AB0, 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 0x000001F8001459C0, 16 bytes long.
 Data: <Xl  &#248;           > 58 6C 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F800145B50, 16 bytes long.
 Data: <0l  &#248;           > 30 6C 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F8001467D0, 16 bytes long.
 Data: < l  &#248;           > 08 6C 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F800145BA0, 16 bytes long.
 Data: <&#224;k  &#248;           > E0 6B 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F800144E20, 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 0x000001F800146050, 16 bytes long.
 Data: <&#248;&#245;  &#248;           > F8 F5 12 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F80013FF70, 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 0x000001F800146780, 16 bytes long.
 Data: <&#208;&#245;  &#248;           > D0 F5 12 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F800146730, 16 bytes long.
 Data: <&#168;&#245;  &#248;           > A8 F5 12 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F800145D80, 16 bytes long.
 Data: < &#245;  &#248;           > 80 F5 12 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F800145F60, 16 bytes long.
 Data: <X&#245;  &#248;           > 58 F5 12 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F800145EC0, 16 bytes long.
 Data: <0&#245;  &#248;           > 30 F5 12 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F800146910, 16 bytes long.
 Data: < &#245;  &#248;           > 08 F5 12 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F80013FE50, 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 0x000001F8001468C0, 16 bytes long.
 Data: <&#224;&#244;  &#248;           > E0 F4 12 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F80012F4E0, 320 bytes long.
 Data: <&#192;h  &#248;   P&#254;  &#248;   > C0 68 14 00 F8 01 00 00 50 FE 13 00 F8 01 00 00 
{275} normal block at 0x000001F800145E70, 16 bytes long.
 Data: <&#192;k  &#248;           > C0 6B 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F8001460A0, 16 bytes long.
 Data: < k  &#248;           > 98 6B 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F800140B70, 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 0x000001F800146320, 16 bytes long.
 Data: <pk  &#248;           > 70 6B 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F800140630, 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 0x000001F800145F10, 16 bytes long.
 Data: <&#184;j  &#248;           > B8 6A 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F8001466E0, 16 bytes long.
 Data: < j  &#248;           > 90 6A 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F800146230, 16 bytes long.
 Data: <hj  &#248;           > 68 6A 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F8001465A0, 16 bytes long.
 Data: <@j  &#248;           > 40 6A 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F800146000, 16 bytes long.
 Data: < j  &#248;           > 18 6A 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F8001462D0, 16 bytes long.
 Data: <&#240;i  &#248;           > F0 69 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F800146870, 16 bytes long.
 Data: <&#160;Q  &#248;           > A0 51 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F8001451A0, 40 bytes long.
 Data: <ph  &#248;   &#176;R&#247; &#248;   > 70 68 14 00 F8 01 00 00 B0 52 F7 01 F8 01 00 00 
{261} normal block at 0x000001F800146190, 16 bytes long.
 Data: <&#208;i  &#248;           > D0 69 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F8001460F0, 16 bytes long.
 Data: <&#168;i  &#248;           > A8 69 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F800140B10, 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 0x000001F800145B00, 16 bytes long.
 Data: < i  &#248;           > 80 69 14 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F800146980, 992 bytes long.
 Data: < [  &#248;       &#248;   > 00 5B 14 00 F8 01 00 00 10 0B 14 00 F8 01 00 00 
{93} normal block at 0x000001F8001407B0, 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 0x000001F80013F8E0, 16 bytes long.
 Data: < &#232;  &#248;           > 90 E8 12 00 F8 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F80012E890, 40 bytes long.
 Data: <&#224;&#248;  &#248;   &#176;   &#248;   > E0 F8 13 00 F8 01 00 00 B0 07 14 00 F8 01 00 00 
{70} normal block at 0x000001F80013F9D0, 16 bytes long.
 Data: < &#234;&#193;d&#246;           > 80 EA C1 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F80013F250, 16 bytes long.
 Data: <@&#233;&#193;d&#246;           > 40 E9 C1 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F80013F340, 16 bytes long.
 Data: <&#248;W&#190;d&#246;           > F8 57 BE 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F80013F890, 16 bytes long.
 Data: <&#216;W&#190;d&#246;           > D8 57 BE 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F80013F0C0, 16 bytes long.
 Data: <P &#190;d&#246;           > 50 04 BE 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F80013FCF0, 16 bytes long.
 Data: <0 &#190;d&#246;           > 30 04 BE 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F80013F840, 16 bytes long.
 Data: <&#224; &#190;d&#246;           > E0 02 BE 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F80013FCA0, 16 bytes long.
 Data: <  &#190;d&#246;           > 10 04 BE 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F80013F7F0, 16 bytes long.
 Data: <p &#190;d&#246;           > 70 04 BE 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F80013F5C0, 16 bytes long.
 Data: < &#192;&#188;d&#246;           > 18 C0 BC 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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