Task 38672854

Name test_546-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND0521_0
Workunit 31614969
Created 26 Oct 2026, 0:41:27 UTC
Sent 26 Oct 2026, 0:41:28 UTC
Report deadline 31 Oct 2026, 0:41:28 UTC
Received 26 Oct 2026, 3:09:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549940
Run time 48 min 25 sec
CPU time 46 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,073.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.65 MB
Peak swap size 5.25 GB
Peak disk usage 3.77 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:22:11 (8668): wrapper (7.9.26016): starting
19:22:11 (8668): 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
19:22:14 (8668): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:22:14 (8668): 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 'E:\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 'E:\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
20:08:35 (8668): C:/Windows/system32/cmd.exe exited; CPU time 2805.234375
20:08:35 (8668): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 32340249 bytes.
Dumping objects ->
{3835223} normal block at 0x0000027F96AC1400, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000027F96AC1320, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x0000027F96AC12B0, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x0000027F96AC1240, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x0000027F96AC1390, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x0000027F985C4990, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835137} normal block at 0x0000027F984DEB70, 160 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) : {3835134} normal block at 0x0000027F96AB6F00, 8 bytes long.
 Data: <  &#166;&#150;    > 00 00 A6 96 7F 02 00 00 
{3834539} normal block at 0x0000027F984DEA90, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000027F96AB6D70, 8 bytes long.
 Data: <&#208;&#189;]     > D0 BD 5D 98 7F 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000027F96ABFFF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027F96AA5DB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000027F96AC20B0, 16 bytes long.
 Data: < ;&#172;&#150;            > 88 3B AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027F96AC2290, 16 bytes long.
 Data: <`;&#172;&#150;            > 60 3B AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027F96ABD610, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000027F96AC21A0, 16 bytes long.
 Data: <8;&#172;&#150;            > 38 3B AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027F96AC1F20, 16 bytes long.
 Data: < ;&#172;&#150;            > 10 3B AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027F96AC1B10, 16 bytes long.
 Data: <&#232;:&#172;&#150;            > E8 3A AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027F96AC2240, 16 bytes long.
 Data: <&#192;:&#172;&#150;            > C0 3A AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027F96AC16A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000027F96AC2330, 16 bytes long.
 Data: <H]&#170;&#150;            > 48 5D AA 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027F96ABCFB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000027F96AC1FC0, 16 bytes long.
 Data: < ]&#170;&#150;            > 20 5D AA 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027F96AC2600, 16 bytes long.
 Data: <&#248;\&#170;&#150;            > F8 5C AA 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027F96AC1A70, 16 bytes long.
 Data: <&#208;\&#170;&#150;            > D0 5C AA 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027F96AC1D90, 16 bytes long.
 Data: <&#168;\&#170;&#150;            > A8 5C AA 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027F96AC25B0, 16 bytes long.
 Data: < \&#170;&#150;            > 80 5C AA 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027F96AC1F70, 16 bytes long.
 Data: <X\&#170;&#150;            > 58 5C AA 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027F96ABD6D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000027F96AC1A20, 16 bytes long.
 Data: <0\&#170;&#150;            > 30 5C AA 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027F96AA5C30, 320 bytes long.
 Data: <  &#172;&#150;    &#208;&#214;&#171;&#150;    > 20 1A AC 96 7F 02 00 00 D0 D6 AB 96 7F 02 00 00 
{272} normal block at 0x0000027F96AC19D0, 16 bytes long.
 Data: <&#160;:&#172;&#150;            > A0 3A AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027F96AC18E0, 16 bytes long.
 Data: <x:&#172;&#150;            > 78 3A AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027F96ABD9D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000027F96AC1CF0, 16 bytes long.
 Data: <P:&#172;&#150;            > 50 3A AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027F96ABD730, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000027F96AC21F0, 16 bytes long.
 Data: < 9&#172;&#150;            > 98 39 AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027F96AC2100, 16 bytes long.
 Data: <p9&#172;&#150;            > 70 39 AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027F96AC1D40, 16 bytes long.
 Data: <H9&#172;&#150;            > 48 39 AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027F96AC1ED0, 16 bytes long.
 Data: < 9&#172;&#150;            > 20 39 AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027F96AC2060, 16 bytes long.
 Data: <&#248;8&#172;&#150;            > F8 38 AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027F96AC2010, 16 bytes long.
 Data: <&#208;8&#172;&#150;            > D0 38 AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027F96AC1E80, 16 bytes long.
 Data: <&#224; &#172;&#150;            > E0 14 AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027F96AC14E0, 40 bytes long.
 Data: <  &#172;&#150;     I\     > 80 1E AC 96 7F 02 00 00 90 49 5C 98 7F 02 00 00 
{258} normal block at 0x0000027F96AC2470, 16 bytes long.
 Data: <&#176;8&#172;&#150;            > B0 38 AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027F96AC2790, 16 bytes long.
 Data: < 8&#172;&#150;            > 88 38 AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027F96ABCB90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000027F96AC2510, 16 bytes long.
 Data: <`8&#172;&#150;            > 60 38 AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000027F96AC3860, 992 bytes long.
 Data: < %&#172;&#150;     &#203;&#171;&#150;    > 10 25 AC 96 7F 02 00 00 90 CB AB 96 7F 02 00 00 
{90} normal block at 0x0000027F96ABD970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000027F96AB7400, 16 bytes long.
 Data: <  &#172;&#150;            > 10 17 AC 96 7F 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000027F96AC1710, 40 bytes long.
 Data: < t&#171;&#150;    p&#217;&#171;&#150;    > 00 74 AB 96 7F 02 00 00 70 D9 AB 96 7F 02 00 00 
{67} normal block at 0x0000027F96AB7360, 16 bytes long.
 Data: < &#234; P&#246;           > 80 EA 8D 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027F96AB66E0, 16 bytes long.
 Data: <@&#233; P&#246;           > 40 E9 8D 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027F96AB7270, 16 bytes long.
 Data: <&#248;W&#138;P&#246;           > F8 57 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027F96AB6CD0, 16 bytes long.
 Data: <&#216;W&#138;P&#246;           > D8 57 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027F96AB71D0, 16 bytes long.
 Data: <P &#138;P&#246;           > 50 04 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027F96AB6A50, 16 bytes long.
 Data: <0 &#138;P&#246;           > 30 04 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027F96AB7450, 16 bytes long.
 Data: <&#224; &#138;P&#246;           > E0 02 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027F96AB7310, 16 bytes long.
 Data: <  &#138;P&#246;           > 10 04 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027F96AB72C0, 16 bytes long.
 Data: <p &#138;P&#246;           > 70 04 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027F96AB7180, 16 bytes long.
 Data: < &#192; P&#246;           > 18 C0 88 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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