Task 38659554

Name test_1537-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND4262_0
Workunit 31603099
Created 24 Oct 2026, 13:29:42 UTC
Sent 24 Oct 2026, 15:47:23 UTC
Report deadline 29 Oct 2026, 15:47:23 UTC
Received 25 Oct 2026, 12:42:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652152
Run time 1 hours 1 min 48 sec
CPU time 55 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,462.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.82 MB
Peak swap size 5.26 GB
Peak disk usage 4.13 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:43:38 (11732): wrapper (7.9.26016): starting
07:43:38 (11732): 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
07:43:40 (11732): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:43:40 (11732): 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
08:42:34 (11732): C:/Windows/system32/cmd.exe exited; CPU time 3340.828125
08:42:34 (11732): 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: 55169075 bytes.
Dumping objects ->
{3835310} normal block at 0x000002AD74371AB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000002AD74371650, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000002AD743718F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000002AD74371CE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000002AD74371340, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000002AD74463ED0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000002AD7447EF80, 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) : {3835221} normal block at 0x000002AD72878F10, 8 bytes long.
 Data: <  &#131;r&#173;   > 00 00 83 72 AD 02 00 00 
{3834583} normal block at 0x000002AD7447F190, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002AD72878AB0, 8 bytes long.
 Data: <@KOt&#173;   > 40 4B 4F 74 AD 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002AD72882BB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002AD7286BE00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002AD728843C0, 16 bytes long.
 Data: <8c r&#173;           > 38 63 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002AD72883C90, 16 bytes long.
 Data: < c r&#173;           > 10 63 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AD7287E880, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002AD72884370, 16 bytes long.
 Data: <&#232;b r&#173;           > E8 62 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AD72884B90, 16 bytes long.
 Data: <&#192;b r&#173;           > C0 62 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AD72884320, 16 bytes long.
 Data: < b r&#173;           > 98 62 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AD72884960, 16 bytes long.
 Data: <pb r&#173;           > 70 62 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AD7287DA80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002AD72884AF0, 16 bytes long.
 Data: <&#216;i&#134;r&#173;           > D8 69 86 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AD7287E7C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002AD72883F10, 16 bytes long.
 Data: <&#176;i&#134;r&#173;           > B0 69 86 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AD72884910, 16 bytes long.
 Data: < i&#134;r&#173;           > 88 69 86 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AD72884A00, 16 bytes long.
 Data: <`i&#134;r&#173;           > 60 69 86 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AD72884000, 16 bytes long.
 Data: <8i&#134;r&#173;           > 38 69 86 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AD728845F0, 16 bytes long.
 Data: < i&#134;r&#173;           > 10 69 86 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AD72883EC0, 16 bytes long.
 Data: <&#232;h&#134;r&#173;           > E8 68 86 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AD7287E760, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002AD72883D80, 16 bytes long.
 Data: <&#192;h&#134;r&#173;           > C0 68 86 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AD728668C0, 320 bytes long.
 Data: < = r&#173;   `&#231;&#135;r&#173;   > 80 3D 88 72 AD 02 00 00 60 E7 87 72 AD 02 00 00 
{277} normal block at 0x000002AD728848C0, 16 bytes long.
 Data: <Pb r&#173;           > 50 62 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AD72883C40, 16 bytes long.
 Data: <(b r&#173;           > 28 62 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AD7287E460, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002AD728842D0, 16 bytes long.
 Data: < b r&#173;           > 00 62 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AD7287E5E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002AD72884AA0, 16 bytes long.
 Data: <Ha r&#173;           > 48 61 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AD72883E70, 16 bytes long.
 Data: < a r&#173;           > 20 61 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AD728846E0, 16 bytes long.
 Data: <&#248;` r&#173;           > F8 60 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AD72884280, 16 bytes long.
 Data: <&#208;` r&#173;           > D0 60 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AD72884640, 16 bytes long.
 Data: <&#168;` r&#173;           > A8 60 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AD728845A0, 16 bytes long.
 Data: < ` r&#173;           > 80 60 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AD72884B40, 16 bytes long.
 Data: < &#218;&#135;r&#173;           > 10 DA 87 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AD7287DA10, 40 bytes long.
 Data: <@K r&#173;   &#208;>Ft&#173;   > 40 4B 88 72 AD 02 00 00 D0 3E 46 74 AD 02 00 00 
{263} normal block at 0x000002AD72884730, 16 bytes long.
 Data: <`` r&#173;           > 60 60 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AD72884550, 16 bytes long.
 Data: <8` r&#173;           > 38 60 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AD7287E0A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002AD728847D0, 16 bytes long.
 Data: < ` r&#173;           > 10 60 88 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AD72886010, 992 bytes long.
 Data: <&#208;G r&#173;   &#160;&#224;&#135;r&#173;   > D0 47 88 72 AD 02 00 00 A0 E0 87 72 AD 02 00 00 
{95} normal block at 0x000002AD7287E280, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002AD72878970, 16 bytes long.
 Data: <0&#217;&#135;r&#173;           > 30 D9 87 72 AD 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002AD7287D930, 40 bytes long.
 Data: <p&#137;&#135;r&#173;    &#226;&#135;r&#173;   > 70 89 87 72 AD 02 00 00 80 E2 87 72 AD 02 00 00 
{72} normal block at 0x000002AD728795A0, 16 bytes long.
 Data: < &#234;&#148;U&#246;           > 80 EA 94 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002AD72878790, 16 bytes long.
 Data: <@&#233;&#148;U&#246;           > 40 E9 94 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002AD72879460, 16 bytes long.
 Data: <&#248;W&#145;U&#246;           > F8 57 91 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AD72879410, 16 bytes long.
 Data: <&#216;W&#145;U&#246;           > D8 57 91 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AD72878EC0, 16 bytes long.
 Data: <P &#145;U&#246;           > 50 04 91 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AD72878F60, 16 bytes long.
 Data: <0 &#145;U&#246;           > 30 04 91 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AD72878CE0, 16 bytes long.
 Data: <&#224; &#145;U&#246;           > E0 02 91 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AD72878DD0, 16 bytes long.
 Data: <  &#145;U&#246;           > 10 04 91 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AD728788D0, 16 bytes long.
 Data: <p &#145;U&#246;           > 70 04 91 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AD728790A0, 16 bytes long.
 Data: < &#192; U&#246;           > 18 C0 8F 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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