Task 38666468

Name test_1462-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND1481_1
Workunit 31609055
Created 25 Oct 2026, 3:23:21 UTC
Sent 25 Oct 2026, 3:52:06 UTC
Report deadline 30 Oct 2026, 3:52:06 UTC
Received 25 Oct 2026, 5:23:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628467
Run time 1 hours 10 min 31 sec
CPU time 1 hours 10 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,210.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.33 MB
Peak swap size 12.91 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:08:51 (2620): wrapper (7.9.26016): starting
21:08:51 (2620): 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
21:08:55 (2620): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:08:55 (2620): 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
22:22:09 (2620): C:/Windows/system32/cmd.exe exited; CPU time 4231.656250
22:22:09 (2620): 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: 55336293 bytes.
Dumping objects ->
{3835553} normal block at 0x000001C86B004930, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001C86B004700, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x000001C86B004690, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835520} normal block at 0x000001C86B0048C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x000001C86B0047E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835478} normal block at 0x000001C86CDBB4F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x000001C86CDCE290, 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) : {3835464} normal block at 0x000001C86AFFE1B0, 8 bytes long.
 Data: <  &#249;j&#200;   > 00 00 F9 6A C8 01 00 00 
{3834683} normal block at 0x000001C86CDCDBB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001C86AFFEDE0, 8 bytes long.
 Data: < &#216;&#254;j&#200;   > 00 D8 FE 6A C8 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C86B000CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C86AFF54F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001C86B005830, 16 bytes long.
 Data: <&#232;^ k&#200;           > E8 5E 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C86B0056F0, 16 bytes long.
 Data: <&#192;^ k&#200;           > C0 5E 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C86AFFF3F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001C86B005920, 16 bytes long.
 Data: < ^ k&#200;           > 98 5E 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C86B0056A0, 16 bytes long.
 Data: <p^ k&#200;           > 70 5E 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C86B005650, 16 bytes long.
 Data: <H^ k&#200;           > 48 5E 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C86B004F70, 16 bytes long.
 Data: < ^ k&#200;           > 20 5E 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C86B004540, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001C86B0055B0, 16 bytes long.
 Data: <(&#255;&#254;j&#200;           > 28 FF FE 6A C8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C86AFFF870, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001C86B0052E0, 16 bytes long.
 Data: < &#255;&#254;j&#200;           > 00 FF FE 6A C8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C86B005A10, 16 bytes long.
 Data: <&#216;&#254;&#254;j&#200;           > D8 FE FE 6A C8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C86B005AB0, 16 bytes long.
 Data: <&#176;&#254;&#254;j&#200;           > B0 FE FE 6A C8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C86B0059C0, 16 bytes long.
 Data: < &#254;&#254;j&#200;           > 88 FE FE 6A C8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C86B0053D0, 16 bytes long.
 Data: <`&#254;&#254;j&#200;           > 60 FE FE 6A C8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C86B004E30, 16 bytes long.
 Data: <8&#254;&#254;j&#200;           > 38 FE FE 6A C8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C86AFFF390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001C86B004CF0, 16 bytes long.
 Data: < &#254;&#254;j&#200;           > 10 FE FE 6A C8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C86AFEFE10, 320 bytes long.
 Data: <&#240;L k&#200;    &#243;&#255;j&#200;   > F0 4C 00 6B C8 01 00 00 90 F3 FF 6A C8 01 00 00 
{273} normal block at 0x000001C86B005970, 16 bytes long.
 Data: < ^ k&#200;           > 00 5E 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C86B005560, 16 bytes long.
 Data: <&#216;] k&#200;           > D8 5D 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C86AFFF4B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001C86B005470, 16 bytes long.
 Data: <&#176;] k&#200;           > B0 5D 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C86AFFFAB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001C86B005510, 16 bytes long.
 Data: <&#248;\ k&#200;           > F8 5C 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C86B005290, 16 bytes long.
 Data: <&#208;\ k&#200;           > D0 5C 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C86B005100, 16 bytes long.
 Data: <&#168;\ k&#200;           > A8 5C 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C86B004D90, 16 bytes long.
 Data: < \ k&#200;           > 80 5C 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C86B005240, 16 bytes long.
 Data: <X\ k&#200;           > 58 5C 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C86B0054C0, 16 bytes long.
 Data: <0\ k&#200;           > 30 5C 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C86B004C50, 16 bytes long.
 Data: <pG k&#200;           > 70 47 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C86B004770, 40 bytes long.
 Data: <PL k&#200;   &#240;&#180;&#219;l&#200;   > 50 4C 00 6B C8 01 00 00 F0 B4 DB 6C C8 01 00 00 
{259} normal block at 0x000001C86B005600, 16 bytes long.
 Data: < \ k&#200;           > 10 5C 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C86B0058D0, 16 bytes long.
 Data: <&#232;[ k&#200;           > E8 5B 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C86AFFF330, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001C86B0051F0, 16 bytes long.
 Data: <&#192;[ k&#200;           > C0 5B 00 6B C8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C86B005BC0, 992 bytes long.
 Data: <&#240;Q k&#200;   0&#243;&#255;j&#200;   > F0 51 00 6B C8 01 00 00 30 F3 FF 6A C8 01 00 00 
{91} normal block at 0x000001C86AFFF7B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001C86AFFE160, 16 bytes long.
 Data: < &#229;&#254;j&#200;           > 90 E5 FE 6A C8 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001C86AFEE590, 40 bytes long.
 Data: <`&#225;&#255;j&#200;   &#176;&#247;&#255;j&#200;   > 60 E1 FF 6A C8 01 00 00 B0 F7 FF 6A C8 01 00 00 
{68} normal block at 0x000001C86AFFE570, 16 bytes long.
 Data: < &#234;3&#178;&#247;           > 80 EA 33 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C86AFFE020, 16 bytes long.
 Data: <@&#233;3&#178;&#247;           > 40 E9 33 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C86AFFEA20, 16 bytes long.
 Data: <&#248;W0&#178;&#247;           > F8 57 30 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C86AFFED40, 16 bytes long.
 Data: <&#216;W0&#178;&#247;           > D8 57 30 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C86AFFEE80, 16 bytes long.
 Data: <P 0&#178;&#247;           > 50 04 30 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C86AFFE7A0, 16 bytes long.
 Data: <0 0&#178;&#247;           > 30 04 30 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C86AFFE610, 16 bytes long.
 Data: <&#224; 0&#178;&#247;           > E0 02 30 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C86AFFEF70, 16 bytes long.
 Data: <  0&#178;&#247;           > 10 04 30 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C86AFFECF0, 16 bytes long.
 Data: <p 0&#178;&#247;           > 70 04 30 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C86AFFE7F0, 16 bytes long.
 Data: < &#192;.&#178;&#247;           > 18 C0 2E B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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