Task 38666678

Name test_1976-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND8760_1
Workunit 31606367
Created 25 Oct 2026, 4:21:15 UTC
Sent 25 Oct 2026, 4:47:08 UTC
Report deadline 30 Oct 2026, 4:47:08 UTC
Received 25 Oct 2026, 18:39:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654590
Run time 1 hours 6 min 36 sec
CPU time 1 hours 0 min 16 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,317.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.96 MB
Peak swap size 6.93 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:34:36 (12452): wrapper (7.9.26016): starting
10:34:36 (12452): 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
10:34:44 (12452): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:34:44 (12452): 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
11:39:36 (12452): C:/Windows/system32/cmd.exe exited; CPU time 3616.859375
11:39:36 (12452): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 61142997 bytes.
Dumping objects ->
{3835449} normal block at 0x000001D45FBEAFF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x000001D45FBC3F50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x000001D45FBC43B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835416} normal block at 0x000001D45FBC42D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835405} normal block at 0x000001D45FBC4570, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835374} normal block at 0x000001D46198C8A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835363} normal block at 0x000001D45FC1CC20, 140 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) : {3835360} normal block at 0x000001D45FBBEFE0, 8 bytes long.
 Data: <   `&#212;   > 00 00 11 60 D4 01 00 00 
{3834646} normal block at 0x000001D45FC1CF60, 140 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 0x000001D45FBBF030, 8 bytes long.
 Data: <`&#150;&#190;_&#212;   > 60 96 BE 5F D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D45FBC0400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D45FBB5860, 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 0x000001D45FBC52B0, 16 bytes long.
 Data: <xK&#188;_&#212;           > 78 4B BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D45FBC5800, 16 bytes long.
 Data: <PK&#188;_&#212;           > 50 4B BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D45FBBE3C0, 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 0x000001D45FBC58A0, 16 bytes long.
 Data: <(K&#188;_&#212;           > 28 4B BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D45FBC4F90, 16 bytes long.
 Data: < K&#188;_&#212;           > 00 4B BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D45FBC51C0, 16 bytes long.
 Data: <&#216;J&#188;_&#212;           > D8 4A BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D45FBC5580, 16 bytes long.
 Data: <&#176;J&#188;_&#212;           > B0 4A BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D45FBC45E0, 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 0x000001D45FBC5C10, 16 bytes long.
 Data: <h&#133;&#187;_&#212;           > 68 85 BB 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D45FBBDE80, 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 0x000001D45FBC5850, 16 bytes long.
 Data: <@&#133;&#187;_&#212;           > 40 85 BB 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D45FBC56C0, 16 bytes long.
 Data: < &#133;&#187;_&#212;           > 18 85 BB 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D45FBC5A30, 16 bytes long.
 Data: <&#240;&#132;&#187;_&#212;           > F0 84 BB 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D45FBC5BC0, 16 bytes long.
 Data: <&#200;&#132;&#187;_&#212;           > C8 84 BB 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D45FBC54E0, 16 bytes long.
 Data: <&#160;&#132;&#187;_&#212;           > A0 84 BB 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D45FBC5260, 16 bytes long.
 Data: <x&#132;&#187;_&#212;           > 78 84 BB 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D45FBBDEE0, 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 0x000001D45FBC5210, 16 bytes long.
 Data: <P&#132;&#187;_&#212;           > 50 84 BB 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D45FBB8450, 320 bytes long.
 Data: < R&#188;_&#212;   &#224;&#222;&#187;_&#212;   > 10 52 BC 5F D4 01 00 00 E0 DE BB 5F D4 01 00 00 
{272} normal block at 0x000001D45FBC59E0, 16 bytes long.
 Data: < J&#188;_&#212;           > 90 4A BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D45FBC5B70, 16 bytes long.
 Data: <hJ&#188;_&#212;           > 68 4A BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D45FBBE300, 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 0x000001D45FBC5530, 16 bytes long.
 Data: <@J&#188;_&#212;           > 40 4A BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D45FBBDD00, 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 0x000001D45FBC5670, 16 bytes long.
 Data: < I&#188;_&#212;           > 88 49 BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D45FBC5B20, 16 bytes long.
 Data: <`I&#188;_&#212;           > 60 49 BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D45FBC53F0, 16 bytes long.
 Data: <8I&#188;_&#212;           > 38 49 BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D45FBBF170, 16 bytes long.
 Data: < I&#188;_&#212;           > 10 49 BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D45FBBEDB0, 16 bytes long.
 Data: <&#232;H&#188;_&#212;           > E8 48 BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D45FBBED60, 16 bytes long.
 Data: <&#192;H&#188;_&#212;           > C0 48 BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D45FBBF9E0, 16 bytes long.
 Data: <&#160;@&#188;_&#212;           > A0 40 BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D45FBC40A0, 40 bytes long.
 Data: <&#224;&#249;&#187;_&#212;   &#160;&#200; a&#212;   > E0 F9 BB 5F D4 01 00 00 A0 C8 98 61 D4 01 00 00 
{258} normal block at 0x000001D45FBBEBD0, 16 bytes long.
 Data: <&#160;H&#188;_&#212;           > A0 48 BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D45FBBF940, 16 bytes long.
 Data: <xH&#188;_&#212;           > 78 48 BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D45FBBE780, 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 0x000001D45FBBF0D0, 16 bytes long.
 Data: <PH&#188;_&#212;           > 50 48 BC 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D45FBC4850, 992 bytes long.
 Data: <&#208;&#240;&#187;_&#212;    &#231;&#187;_&#212;   > D0 F0 BB 5F D4 01 00 00 80 E7 BB 5F D4 01 00 00 
{90} normal block at 0x000001D45FBBE900, 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 0x000001D45FBBF580, 16 bytes long.
 Data: < &#246;&#186;_&#212;           > 20 F6 BA 5F D4 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D45FBAF620, 40 bytes long.
 Data: < &#245;&#187;_&#212;    &#233;&#187;_&#212;   > 80 F5 BB 5F D4 01 00 00 00 E9 BB 5F D4 01 00 00 
{67} normal block at 0x000001D45FBBEEA0, 16 bytes long.
 Data: < &#234;\7&#247;           > 80 EA 5C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D45FBBEC20, 16 bytes long.
 Data: <@&#233;\7&#247;           > 40 E9 5C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D45FBBF2B0, 16 bytes long.
 Data: <&#248;WY7&#247;           > F8 57 59 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D45FBBF760, 16 bytes long.
 Data: <&#216;WY7&#247;           > D8 57 59 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D45FBBF710, 16 bytes long.
 Data: <P Y7&#247;           > 50 04 59 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D45FBBF260, 16 bytes long.
 Data: <0 Y7&#247;           > 30 04 59 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D45FBBF210, 16 bytes long.
 Data: <&#224; Y7&#247;           > E0 02 59 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D45FBBEF40, 16 bytes long.
 Data: <  Y7&#247;           > 10 04 59 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D45FBBF8A0, 16 bytes long.
 Data: <p Y7&#247;           > 70 04 59 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D45FBBF5D0, 16 bytes long.
 Data: < &#192;W7&#247;           > 18 C0 57 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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