Task 38674556

Name test_92-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND3868_0
Workunit 31616587
Created 26 Oct 2026, 5:38:47 UTC
Sent 26 Oct 2026, 5:38:51 UTC
Report deadline 31 Oct 2026, 5:38:51 UTC
Received 26 Oct 2026, 8:11:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645421
Run time 2 hours 31 min 43 sec
CPU time 2 hours 28 min 54 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 1,390.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.13 MB
Peak swap size 5.19 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:38:19 (17752): wrapper (7.9.26016): starting
22:38:19 (17752): 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
22:38:21 (17752): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:38:21 (17752): 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
01:08:46 (17752): C:/Windows/system32/cmd.exe exited; CPU time 8934.750000
01:08:46 (17752): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 152371771 bytes.
Dumping objects ->
{3835203} normal block at 0x000001E2EFA5D0D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001E2EDD94730, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001E2EDD946C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x000001E2EDD94650, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x000001E2EDD94500, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x000001E2EFAA95F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835115} normal block at 0x000001E2EDD903F0, 8 bytes long.
 Data: <   &#238;&#226;   > 00 00 1C EE E2 01 00 00 
{3833963} normal block at 0x000001E2EDD903A0, 8 bytes long.
 Data: < [&#179;&#239;&#226;   > 80 5B B3 EF E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E2EDD908C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E2EDD85F40, 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 0x000001E2EDD95EE0, 16 bytes long.
 Data: <&#232;S&#217;&#237;&#226;           > E8 53 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E2EDD95A30, 16 bytes long.
 Data: <&#192;S&#217;&#237;&#226;           > C0 53 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E2EDD8F320, 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 0x000001E2EDD96430, 16 bytes long.
 Data: < S&#217;&#237;&#226;           > 98 53 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E2EDD96390, 16 bytes long.
 Data: <pS&#217;&#237;&#226;           > 70 53 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E2EDD95800, 16 bytes long.
 Data: <HS&#217;&#237;&#226;           > 48 53 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E2EDD962F0, 16 bytes long.
 Data: < S&#217;&#237;&#226;           > 20 53 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E2EDD94810, 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 0x000001E2EDD95E90, 16 bytes long.
 Data: <&#184;&#242;&#215;&#237;&#226;           > B8 F2 D7 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E2EDD8F260, 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 0x000001E2EDD95710, 16 bytes long.
 Data: < &#242;&#215;&#237;&#226;           > 90 F2 D7 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E2EDD95760, 16 bytes long.
 Data: <h&#242;&#215;&#237;&#226;           > 68 F2 D7 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E2EDD959E0, 16 bytes long.
 Data: <@&#242;&#215;&#237;&#226;           > 40 F2 D7 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E2EDD95BC0, 16 bytes long.
 Data: < &#242;&#215;&#237;&#226;           > 18 F2 D7 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E2EDD95620, 16 bytes long.
 Data: <&#240;&#241;&#215;&#237;&#226;           > F0 F1 D7 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E2EDD95C10, 16 bytes long.
 Data: <&#200;&#241;&#215;&#237;&#226;           > C8 F1 D7 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E2EDD8E900, 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 0x000001E2EDD96020, 16 bytes long.
 Data: <&#160;&#241;&#215;&#237;&#226;           > A0 F1 D7 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E2EDD7F1A0, 320 bytes long.
 Data: < `&#217;&#237;&#226;    &#233;&#216;&#237;&#226;   > 20 60 D9 ED E2 01 00 00 00 E9 D8 ED E2 01 00 00 
{277} normal block at 0x000001E2EDD962A0, 16 bytes long.
 Data: < S&#217;&#237;&#226;           > 00 53 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E2EDD96340, 16 bytes long.
 Data: <&#216;R&#217;&#237;&#226;           > D8 52 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E2EDD8EA80, 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 0x000001E2EDD960C0, 16 bytes long.
 Data: <&#176;R&#217;&#237;&#226;           > B0 52 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E2EDD8EEA0, 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 0x000001E2EDD95670, 16 bytes long.
 Data: <&#248;Q&#217;&#237;&#226;           > F8 51 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E2EDD95F80, 16 bytes long.
 Data: <&#208;Q&#217;&#237;&#226;           > D0 51 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E2EDD963E0, 16 bytes long.
 Data: <&#168;Q&#217;&#237;&#226;           > A8 51 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E2EDD95530, 16 bytes long.
 Data: < Q&#217;&#237;&#226;           > 80 51 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E2EDD95F30, 16 bytes long.
 Data: <XQ&#217;&#237;&#226;           > 58 51 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E2EDD8FA40, 16 bytes long.
 Data: <0Q&#217;&#237;&#226;           > 30 51 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E2EDD90120, 16 bytes long.
 Data: <&#240;H&#217;&#237;&#226;           > F0 48 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E2EDD948F0, 40 bytes long.
 Data: <  &#217;&#237;&#226;   &#240;&#149;&#170;&#239;&#226;   > 20 01 D9 ED E2 01 00 00 F0 95 AA EF E2 01 00 00 
{263} normal block at 0x000001E2EDD8FEF0, 16 bytes long.
 Data: < Q&#217;&#237;&#226;           > 10 51 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E2EDD8FEA0, 16 bytes long.
 Data: <&#232;P&#217;&#237;&#226;           > E8 50 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E2EDD8F140, 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 0x000001E2EDD8FD60, 16 bytes long.
 Data: <&#192;P&#217;&#237;&#226;           > C0 50 D9 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E2EDD950C0, 992 bytes long.
 Data: <`&#253;&#216;&#237;&#226;   @&#241;&#216;&#237;&#226;   > 60 FD D8 ED E2 01 00 00 40 F1 D8 ED E2 01 00 00 
{95} normal block at 0x000001E2EDD8EDE0, 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 0x000001E2EDD90300, 16 bytes long.
 Data: <&#192;&#238;&#215;&#237;&#226;           > C0 EE D7 ED E2 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E2EDD7EEC0, 40 bytes long.
 Data: <  &#217;&#237;&#226;   &#224;&#237;&#216;&#237;&#226;   > 00 03 D9 ED E2 01 00 00 E0 ED D8 ED E2 01 00 00 
{72} normal block at 0x000001E2EDD8F9F0, 16 bytes long.
 Data: < &#234;&#145;&#188;&#246;           > 80 EA 91 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E2EDD90350, 16 bytes long.
 Data: <@&#233;&#145;&#188;&#246;           > 40 E9 91 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E2EDD8FC20, 16 bytes long.
 Data: <&#248;W&#142;&#188;&#246;           > F8 57 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E2EDD90210, 16 bytes long.
 Data: <&#216;W&#142;&#188;&#246;           > D8 57 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E2EDD901C0, 16 bytes long.
 Data: <P &#142;&#188;&#246;           > 50 04 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E2EDD8FE50, 16 bytes long.
 Data: <0 &#142;&#188;&#246;           > 30 04 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E2EDD90260, 16 bytes long.
 Data: <&#224; &#142;&#188;&#246;           > E0 02 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E2EDD8F9A0, 16 bytes long.
 Data: <  &#142;&#188;&#246;           > 10 04 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E2EDD8F7C0, 16 bytes long.
 Data: <p &#142;&#188;&#246;           > 70 04 8E BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E2EDD8F6D0, 16 bytes long.
 Data: < &#192;&#140;&#188;&#246;           > 18 C0 8C BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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