Task 38681430

Name test_357-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND3219_0
Workunit 31623095
Created 27 Oct 2026, 3:57:19 UTC
Sent 27 Oct 2026, 3:57:38 UTC
Report deadline 1 Nov 2026, 3:57:38 UTC
Received 27 Oct 2026, 5:18:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609406
Run time 1 hours 4 min 30 sec
CPU time 1 hours 0 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,072.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.37 MB
Peak swap size 9.75 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:14:40 (35808): wrapper (7.9.26016): starting
21:14:40 (35808): 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
21:14:42 (35808): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:14:42 (35808): 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
22:16:52 (35808): C:/Windows/system32/cmd.exe exited; CPU time 3636.156250
22:16:52 (35808): 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: 75468411 bytes.
Dumping objects ->
{3835195} normal block at 0x00000235BD654CB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x00000235BD6550A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x00000235BD654D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x00000235BB936780, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x00000235BB9366A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x00000235BD5FC1F0, 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) : {3835107} normal block at 0x00000235BB92EBA0, 8 bytes long.
 Data: <   &#187;5   > 00 00 90 BB 35 02 00 00 
{3833957} normal block at 0x00000235BB92F050, 8 bytes long.
 Data: < Zh&#189;5   > 10 5A 68 BD 35 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000235BB931110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000235BB926820, 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 0x00000235BB9377A0, 16 bytes long.
 Data: <8s&#147;&#187;5           > 38 73 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000235BB937A70, 16 bytes long.
 Data: < s&#147;&#187;5           > 10 73 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000235BB92FB80, 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 0x00000235BB9382E0, 16 bytes long.
 Data: <&#232;r&#147;&#187;5           > E8 72 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000235BB938290, 16 bytes long.
 Data: <&#192;r&#147;&#187;5           > C0 72 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000235BB9379D0, 16 bytes long.
 Data: < r&#147;&#187;5           > 98 72 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000235BB938240, 16 bytes long.
 Data: <pr&#147;&#187;5           > 70 72 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000235BB936B00, 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 0x00000235BB937750, 16 bytes long.
 Data: <&#232; &#146;&#187;5           > E8 8F 92 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000235BB930540, 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 0x00000235BB937480, 16 bytes long.
 Data: <&#192; &#146;&#187;5           > C0 8F 92 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000235BB938150, 16 bytes long.
 Data: <  &#146;&#187;5           > 98 8F 92 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000235BB937E80, 16 bytes long.
 Data: <p &#146;&#187;5           > 70 8F 92 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000235BB937700, 16 bytes long.
 Data: <H &#146;&#187;5           > 48 8F 92 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000235BB9381F0, 16 bytes long.
 Data: <  &#146;&#187;5           > 20 8F 92 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000235BB9383D0, 16 bytes long.
 Data: <&#248;&#142;&#146;&#187;5           > F8 8E 92 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000235BB92FD60, 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 0x00000235BB937E30, 16 bytes long.
 Data: <&#208;&#142;&#146;&#187;5           > D0 8E 92 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000235BB928ED0, 320 bytes long.
 Data: <0~&#147;&#187;5   `&#253;&#146;&#187;5   > 30 7E 93 BB 35 02 00 00 60 FD 92 BB 35 02 00 00 
{274} normal block at 0x00000235BB937610, 16 bytes long.
 Data: <Pr&#147;&#187;5           > 50 72 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000235BB937C00, 16 bytes long.
 Data: <(r&#147;&#187;5           > 28 72 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000235BB930420, 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 0x00000235BB937FC0, 16 bytes long.
 Data: < r&#147;&#187;5           > 00 72 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000235BB92F940, 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 0x00000235BB9381A0, 16 bytes long.
 Data: <Hq&#147;&#187;5           > 48 71 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000235BB937890, 16 bytes long.
 Data: < q&#147;&#187;5           > 20 71 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000235BB937F70, 16 bytes long.
 Data: <&#248;p&#147;&#187;5           > F8 70 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000235BB9376B0, 16 bytes long.
 Data: <&#208;p&#147;&#187;5           > D0 70 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000235BB9378E0, 16 bytes long.
 Data: <&#168;p&#147;&#187;5           > A8 70 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000235BB92F280, 16 bytes long.
 Data: < p&#147;&#187;5           > 80 70 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000235BB92ED80, 16 bytes long.
 Data: <`h&#147;&#187;5           > 60 68 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000235BB936860, 40 bytes long.
 Data: < &#237;&#146;&#187;5   &#240;&#193;_&#189;5   > 80 ED 92 BB 35 02 00 00 F0 C1 5F BD 35 02 00 00 
{260} normal block at 0x00000235BB92ECE0, 16 bytes long.
 Data: <`p&#147;&#187;5           > 60 70 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000235BB92E970, 16 bytes long.
 Data: <8p&#147;&#187;5           > 38 70 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000235BB92FB20, 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 0x00000235BB92E920, 16 bytes long.
 Data: < p&#147;&#187;5           > 10 70 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000235BB937010, 992 bytes long.
 Data: < &#233;&#146;&#187;5    &#251;&#146;&#187;5   > 20 E9 92 BB 35 02 00 00 20 FB 92 BB 35 02 00 00 
{92} normal block at 0x00000235BB92FBE0, 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 0x00000235BB92EF60, 16 bytes long.
 Data: <&#240;g&#147;&#187;5           > F0 67 93 BB 35 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000235BB9367F0, 40 bytes long.
 Data: <`&#239;&#146;&#187;5   &#224;&#251;&#146;&#187;5   > 60 EF 92 BB 35 02 00 00 E0 FB 92 BB 35 02 00 00 
{69} normal block at 0x00000235BB92EB50, 16 bytes long.
 Data: < &#234;{&#199;&#247;           > 80 EA 7B C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000235BB92EB00, 16 bytes long.
 Data: <@&#233;{&#199;&#247;           > 40 E9 7B C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000235BB92F460, 16 bytes long.
 Data: <&#248;Wx&#199;&#247;           > F8 57 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000235BB92EFB0, 16 bytes long.
 Data: <&#216;Wx&#199;&#247;           > D8 57 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000235BB92F320, 16 bytes long.
 Data: <P x&#199;&#247;           > 50 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000235BB92EA10, 16 bytes long.
 Data: <0 x&#199;&#247;           > 30 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000235BB92E9C0, 16 bytes long.
 Data: <&#224; x&#199;&#247;           > E0 02 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000235BB92EE70, 16 bytes long.
 Data: <  x&#199;&#247;           > 10 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000235BB92EA60, 16 bytes long.
 Data: <p x&#199;&#247;           > 70 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000235BB92E740, 16 bytes long.
 Data: < &#192;v&#199;&#247;           > 18 C0 76 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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