Task 38672936

Name test_808-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND4946_0
Workunit 31615048
Created 26 Oct 2026, 0:56:42 UTC
Sent 26 Oct 2026, 0:56:44 UTC
Report deadline 31 Oct 2026, 0:56:44 UTC
Received 26 Oct 2026, 1:19:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648120
Run time 22 min 12 sec
CPU time 18 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 48,740.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 751.63 MB
Peak swap size 13.03 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:57:34 (46032): wrapper (7.9.26016): starting
01:57:34 (46032): 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
01:57:35 (46032): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:57:35 (46032): 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\0\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\0\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
02:19:06 (46032): C:/Windows/system32/cmd.exe exited; CPU time 1084.687500
02:19:06 (46032): 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: 33498099 bytes.
Dumping objects ->
{3835618} normal block at 0x0000020DB97ADF80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x0000020DB97AD2D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835596} normal block at 0x0000020DB7904B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835585} normal block at 0x0000020DB7904B20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835574} normal block at 0x0000020DB7904AB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835543} normal block at 0x0000020DB97FA280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x0000020DB980E470, 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) : {3835529} normal block at 0x0000020DB78FF1B0, 8 bytes long.
 Data: <  &#242;&#183;    > 00 00 F2 B7 0D 02 00 00 
{3834721} normal block at 0x0000020DB980E5D0, 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 0x0000020DB78FEF80, 8 bytes long.
 Data: < I&#133;&#185;    > 90 49 85 B9 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020DB7900730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020DB78EF580, 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 0x0000020DB79055D0, 16 bytes long.
 Data: <He &#183;            > 48 65 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020DB7906020, 16 bytes long.
 Data: < e &#183;            > 20 65 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020DB78FFE40, 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 0x0000020DB7905440, 16 bytes long.
 Data: <&#248;d &#183;            > F8 64 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020DB7905AD0, 16 bytes long.
 Data: <&#208;d &#183;            > D0 64 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020DB79054E0, 16 bytes long.
 Data: <&#168;d &#183;            > A8 64 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020DB7905580, 16 bytes long.
 Data: < d &#183;            > 80 64 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020DB7904C00, 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 0x0000020DB79053F0, 16 bytes long.
 Data: < &#229; &#183;            > 18 E5 8F B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020DB78FFA20, 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 0x0000020DB79057B0, 16 bytes long.
 Data: <&#240;&#228; &#183;            > F0 E4 8F B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020DB7905940, 16 bytes long.
 Data: <&#200;&#228; &#183;            > C8 E4 8F B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020DB7905350, 16 bytes long.
 Data: <&#160;&#228; &#183;            > A0 E4 8F B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020DB79052B0, 16 bytes long.
 Data: <x&#228; &#183;            > 78 E4 8F B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020DB7905FD0, 16 bytes long.
 Data: <P&#228; &#183;            > 50 E4 8F B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020DB7905D00, 16 bytes long.
 Data: <(&#228; &#183;            > 28 E4 8F B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020DB7900080, 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 0x0000020DB79058A0, 16 bytes long.
 Data: < &#228; &#183;            > 00 E4 8F B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020DB78FE400, 320 bytes long.
 Data: <&#160;X &#183;       &#183;    > A0 58 90 B7 0D 02 00 00 80 00 90 B7 0D 02 00 00 
{277} normal block at 0x0000020DB7905260, 16 bytes long.
 Data: <`d &#183;            > 60 64 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020DB7906070, 16 bytes long.
 Data: <8d &#183;            > 38 64 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020DB7900620, 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 0x0000020DB7905F30, 16 bytes long.
 Data: < d &#183;            > 10 64 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020DB78FFDE0, 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 0x0000020DB7905300, 16 bytes long.
 Data: <Xc &#183;            > 58 63 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020DB79053A0, 16 bytes long.
 Data: <0c &#183;            > 30 63 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020DB7905E40, 16 bytes long.
 Data: < c &#183;            > 08 63 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020DB79061B0, 16 bytes long.
 Data: <&#224;b &#183;            > E0 62 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020DB7905530, 16 bytes long.
 Data: <&#184;b &#183;            > B8 62 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020DB7905620, 16 bytes long.
 Data: < b &#183;            > 90 62 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020DB79056C0, 16 bytes long.
 Data: <PM &#183;            > 50 4D 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020DB7904D50, 40 bytes long.
 Data: <&#192;V &#183;     &#162; &#185;    > C0 56 90 B7 0D 02 00 00 80 A2 7F B9 0D 02 00 00 
{263} normal block at 0x0000020DB79060C0, 16 bytes long.
 Data: <pb &#183;            > 70 62 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020DB7905F80, 16 bytes long.
 Data: <Hb &#183;            > 48 62 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020DB7900140, 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 0x0000020DB7905C10, 16 bytes long.
 Data: < b &#183;            > 20 62 90 B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020DB7906220, 992 bytes long.
 Data: < \ &#183;    @  &#183;    > 10 5C 90 B7 0D 02 00 00 40 01 90 B7 0D 02 00 00 
{95} normal block at 0x0000020DB78FF960, 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 0x0000020DB78FF610, 16 bytes long.
 Data: <&#192;&#223;&#142;&#183;            > C0 DF 8E B7 0D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020DB78EDFC0, 40 bytes long.
 Data: < &#246; &#183;    `&#249; &#183;    > 10 F6 8F B7 0D 02 00 00 60 F9 8F B7 0D 02 00 00 
{72} normal block at 0x0000020DB78FEB20, 16 bytes long.
 Data: < &#234;&#134;&#200;&#246;           > 80 EA 86 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020DB78FED00, 16 bytes long.
 Data: <@&#233;&#134;&#200;&#246;           > 40 E9 86 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020DB78FF200, 16 bytes long.
 Data: <&#248;W&#131;&#200;&#246;           > F8 57 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020DB78FF430, 16 bytes long.
 Data: <&#216;W&#131;&#200;&#246;           > D8 57 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020DB78FEA80, 16 bytes long.
 Data: <P &#131;&#200;&#246;           > 50 04 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020DB78FEF30, 16 bytes long.
 Data: <0 &#131;&#200;&#246;           > 30 04 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020DB78FF4D0, 16 bytes long.
 Data: <&#224; &#131;&#200;&#246;           > E0 02 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020DB78FEBC0, 16 bytes long.
 Data: <  &#131;&#200;&#246;           > 10 04 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020DB78FE990, 16 bytes long.
 Data: <p &#131;&#200;&#246;           > 70 04 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020DB78FF5C0, 16 bytes long.
 Data: < &#192; &#200;&#246;           > 18 C0 81 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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