Task 38678889

Name test_450-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND3840_0
Workunit 31620693
Created 26 Oct 2026, 18:49:39 UTC
Sent 26 Oct 2026, 18:49:40 UTC
Report deadline 31 Oct 2026, 18:49:40 UTC
Received 26 Oct 2026, 19:20:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597137
Run time 29 min 52 sec
CPU time 27 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.29 MB
Peak swap size 8.46 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:51:06 (10828): wrapper (7.9.26016): starting
13:51:06 (10828): 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
13:51:08 (10828): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:51:08 (10828): 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\20\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\20\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
14:19:50 (10828): C:/Windows/system32/cmd.exe exited; CPU time 1660.531250
14:19:50 (10828): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 34168931 bytes.
Dumping objects ->
{3835239} normal block at 0x0000020A0C901CD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000020A0C901B80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000020A0C901B10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835206} normal block at 0x0000020A0C901AA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x0000020A0C901C60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835164} normal block at 0x0000020A0E54B800, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x0000020A0C8EF450, 255 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) : {3835150} normal block at 0x0000020A0C8FC550, 8 bytes long.
 Data: <  5     > 00 00 35 0E 0A 02 00 00 
{3834551} normal block at 0x0000020A0C8EEE10, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000020A0C8FCA00, 8 bytes long.
 Data: <@0f     > 40 30 66 0E 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000020A0C8EF1D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020A0C8EA1F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000020A0C902920, 16 bytes long.
 Data: < 6              > 18 36 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020A0C902420, 16 bytes long.
 Data: <&#240;5              > F0 35 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020A0C8FD500, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000020A0C903190, 16 bytes long.
 Data: <&#200;5              > C8 35 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020A0C902E20, 16 bytes long.
 Data: <&#160;5              > A0 35 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020A0C9030F0, 16 bytes long.
 Data: <x5              > 78 35 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020A0C902F60, 16 bytes long.
 Data: <P5              > 50 35 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020A0C9018E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000020A0C902C90, 16 bytes long.
 Data: <&#248;&#215;&#142;             > F8 D7 8E 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020A0C8FD980, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000020A0C902830, 16 bytes long.
 Data: <&#208;&#215;&#142;             > D0 D7 8E 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020A0C9027E0, 16 bytes long.
 Data: <&#168;&#215;&#142;             > A8 D7 8E 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020A0C9023D0, 16 bytes long.
 Data: < &#215;&#142;             > 80 D7 8E 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020A0C902790, 16 bytes long.
 Data: <X&#215;&#142;             > 58 D7 8E 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020A0C902A10, 16 bytes long.
 Data: <0&#215;&#142;             > 30 D7 8E 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020A0C902650, 16 bytes long.
 Data: < &#215;&#142;             > 08 D7 8E 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020A0C8FD8C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000020A0C902F10, 16 bytes long.
 Data: <&#224;&#214;&#142;             > E0 D6 8E 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020A0C8ED6E0, 320 bytes long.
 Data: < /      &#192;&#216;      > 10 2F 90 0C 0A 02 00 00 C0 D8 8F 0C 0A 02 00 00 
{269} normal block at 0x0000020A0C9028D0, 16 bytes long.
 Data: <05              > 30 35 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020A0C902D80, 16 bytes long.
 Data: < 5              > 08 35 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020A0C8FD620, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000020A0C902740, 16 bytes long.
 Data: <&#224;4              > E0 34 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020A0C8FD4A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000020A0C9029C0, 16 bytes long.
 Data: <(4              > 28 34 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020A0C9026F0, 16 bytes long.
 Data: < 4              > 00 34 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020A0C902A60, 16 bytes long.
 Data: <&#216;3              > D8 33 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020A0C902880, 16 bytes long.
 Data: <&#176;3              > B0 33 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020A0C902380, 16 bytes long.
 Data: < 3              > 88 33 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020A0C902600, 16 bytes long.
 Data: <`3              > 60 33 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020A0C903280, 16 bytes long.
 Data: <&#240;               > F0 1B 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020A0C901BF0, 40 bytes long.
 Data: < 2       &#184;T     > 80 32 90 0C 0A 02 00 00 00 B8 54 0E 0A 02 00 00 
{255} normal block at 0x0000020A0C902E70, 16 bytes long.
 Data: <@3              > 40 33 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020A0C903050, 16 bytes long.
 Data: < 3              > 18 33 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020A0C8FE0A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000020A0C902B00, 16 bytes long.
 Data: <&#240;2              > F0 32 90 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000020A0C9032F0, 992 bytes long.
 Data: < +      &#160;&#224;      > 00 2B 90 0C 0A 02 00 00 A0 E0 8F 0C 0A 02 00 00 
{87} normal block at 0x0000020A0C8FE040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000020A0C8FCE60, 16 bytes long.
 Data: <&#160;&#174;&#142;             > A0 AE 8E 0C 0A 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000020A0C8EAEA0, 40 bytes long.
 Data: <`&#206;      @&#224;      > 60 CE 8F 0C 0A 02 00 00 40 E0 8F 0C 0A 02 00 00 
{64} normal block at 0x0000020A0C8FCA50, 16 bytes long.
 Data: < &#234; &#138;&#247;           > 80 EA 81 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020A0C8FCDC0, 16 bytes long.
 Data: <@&#233; &#138;&#247;           > 40 E9 81 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020A0C8FD130, 16 bytes long.
 Data: <&#248;W~&#138;&#247;           > F8 57 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020A0C8FCD70, 16 bytes long.
 Data: <&#216;W~&#138;&#247;           > D8 57 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020A0C8FD180, 16 bytes long.
 Data: <P ~&#138;&#247;           > 50 04 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020A0C8FCCD0, 16 bytes long.
 Data: <0 ~&#138;&#247;           > 30 04 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020A0C8FCC80, 16 bytes long.
 Data: <&#224; ~&#138;&#247;           > E0 02 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020A0C8FC9B0, 16 bytes long.
 Data: <  ~&#138;&#247;           > 10 04 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020A0C8FCFA0, 16 bytes long.
 Data: <p ~&#138;&#247;           > 70 04 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020A0C8FC5F0, 16 bytes long.
 Data: < &#192;|&#138;&#247;           > 18 C0 7C 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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