Task 38670759

Name test_352-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND8359_0
Workunit 31612987
Created 25 Oct 2026, 18:30:42 UTC
Sent 25 Oct 2026, 18:30:47 UTC
Report deadline 30 Oct 2026, 18:30:47 UTC
Received 25 Oct 2026, 19:47:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643201
Run time 31 min 30 sec
CPU time 31 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 23,192.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.89 MB
Peak swap size 5.48 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:09:25 (24568): wrapper (7.9.26016): starting
20:09:25 (24568): 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
20:09:26 (24568): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:09:26 (24568): 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\1\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\1\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
20:44:48 (24568): C:/Windows/system32/cmd.exe exited; CPU time 1890.906250
20:44:48 (24568): 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: 43673693 bytes.
Dumping objects ->
{3835256} normal block at 0x00000184B4663BE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x00000184B2A05C30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x00000184B2A05BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x00000184B2A05A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000184B2A05A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x00000184B45D9810, 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) : {3835168} normal block at 0x00000184B29FFE10, 8 bytes long.
 Data: <  &#151;&#178;&#132;   > 00 00 97 B2 84 01 00 00 
{3833957} normal block at 0x00000184B2A00270, 8 bytes long.
 Data: < &#234;&#173;&#178;&#132;   > 90 EA AD B2 84 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000184B29F5EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000184B29F7810, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000184B2A06B80, 16 bytes long.
 Data: < v&#160;&#178;&#132;           > 18 76 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000184B2A06450, 16 bytes long.
 Data: <&#240;u&#160;&#178;&#132;           > F0 75 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000184B2A00990, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000184B2A06400, 16 bytes long.
 Data: <&#200;u&#160;&#178;&#132;           > C8 75 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000184B2A06B30, 16 bytes long.
 Data: <&#160;u&#160;&#178;&#132;           > A0 75 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000184B2A06950, 16 bytes long.
 Data: <xu&#160;&#178;&#132;           > 78 75 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000184B2A06270, 16 bytes long.
 Data: <Pu&#160;&#178;&#132;           > 50 75 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000184B2A05E60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000184B2A06860, 16 bytes long.
 Data: <8&#181;&#158;&#178;&#132;           > 38 B5 9E B2 84 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000184B2A007B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000184B2A06FE0, 16 bytes long.
 Data: < &#181;&#158;&#178;&#132;           > 10 B5 9E B2 84 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000184B2A066D0, 16 bytes long.
 Data: <&#232;&#180;&#158;&#178;&#132;           > E8 B4 9E B2 84 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000184B2A06810, 16 bytes long.
 Data: <&#192;&#180;&#158;&#178;&#132;           > C0 B4 9E B2 84 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000184B2A06540, 16 bytes long.
 Data: < &#180;&#158;&#178;&#132;           > 98 B4 9E B2 84 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000184B2A064F0, 16 bytes long.
 Data: <p&#180;&#158;&#178;&#132;           > 70 B4 9E B2 84 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000184B2A067C0, 16 bytes long.
 Data: <H&#180;&#158;&#178;&#132;           > 48 B4 9E B2 84 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000184B2A012F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000184B2A065E0, 16 bytes long.
 Data: < &#180;&#158;&#178;&#132;           > 20 B4 9E B2 84 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000184B29EB420, 320 bytes long.
 Data: <&#224;e&#160;&#178;&#132;   &#240; &#160;&#178;&#132;   > E0 65 A0 B2 84 01 00 00 F0 12 A0 B2 84 01 00 00 
{274} normal block at 0x00000184B2A06360, 16 bytes long.
 Data: <0u&#160;&#178;&#132;           > 30 75 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000184B2A06590, 16 bytes long.
 Data: < u&#160;&#178;&#132;           > 08 75 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000184B2A01410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000184B2A06D10, 16 bytes long.
 Data: <&#224;t&#160;&#178;&#132;           > E0 74 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000184B2A005D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000184B2A061D0, 16 bytes long.
 Data: <(t&#160;&#178;&#132;           > 28 74 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000184B2A063B0, 16 bytes long.
 Data: < t&#160;&#178;&#132;           > 00 74 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000184B2A06BD0, 16 bytes long.
 Data: <&#216;s&#160;&#178;&#132;           > D8 73 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000184B2A062C0, 16 bytes long.
 Data: <&#176;s&#160;&#178;&#132;           > B0 73 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000184B2A06A40, 16 bytes long.
 Data: < s&#160;&#178;&#132;           > 88 73 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000184B2A06180, 16 bytes long.
 Data: <`s&#160;&#178;&#132;           > 60 73 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000184B2A06720, 16 bytes long.
 Data: < ]&#160;&#178;&#132;           > 10 5D A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000184B2A05D10, 40 bytes long.
 Data: < g&#160;&#178;&#132;     ]&#180;&#132;   > 20 67 A0 B2 84 01 00 00 10 98 5D B4 84 01 00 00 
{260} normal block at 0x00000184B2A06F90, 16 bytes long.
 Data: <@s&#160;&#178;&#132;           > 40 73 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000184B2A07080, 16 bytes long.
 Data: < s&#160;&#178;&#132;           > 18 73 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000184B2A01050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000184B2A07030, 16 bytes long.
 Data: <&#240;r&#160;&#178;&#132;           > F0 72 A0 B2 84 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000184B2A072F0, 992 bytes long.
 Data: <0p&#160;&#178;&#132;   P &#160;&#178;&#132;   > 30 70 A0 B2 84 01 00 00 50 10 A0 B2 84 01 00 00 
{92} normal block at 0x00000184B2A01230, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000184B29FF7D0, 16 bytes long.
 Data: <`&#220;&#158;&#178;&#132;           > 60 DC 9E B2 84 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000184B29EDC60, 40 bytes long.
 Data: <&#208;&#247;&#159;&#178;&#132;   0 &#160;&#178;&#132;   > D0 F7 9F B2 84 01 00 00 30 12 A0 B2 84 01 00 00 
{69} normal block at 0x00000184B29FFA00, 16 bytes long.
 Data: < &#234;F7&#247;           > 80 EA 46 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000184B29FFD70, 16 bytes long.
 Data: <@&#233;F7&#247;           > 40 E9 46 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000184B29FF5F0, 16 bytes long.
 Data: <&#248;WC7&#247;           > F8 57 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000184B29FF5A0, 16 bytes long.
 Data: <&#216;WC7&#247;           > D8 57 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000184B29FFFA0, 16 bytes long.
 Data: <P C7&#247;           > 50 04 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000184B29FFDC0, 16 bytes long.
 Data: <0 C7&#247;           > 30 04 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000184B29FF730, 16 bytes long.
 Data: <&#224; C7&#247;           > E0 02 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000184B29FFAA0, 16 bytes long.
 Data: <  C7&#247;           > 10 04 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000184B2A00400, 16 bytes long.
 Data: <p C7&#247;           > 70 04 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000184B29FF550, 16 bytes long.
 Data: < &#192;A7&#247;           > 18 C0 41 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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