Task 38694896

Name test_429-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND7557_0
Workunit 31635624
Created 31 Oct 2026, 3:44:37 UTC
Sent 31 Oct 2026, 3:44:38 UTC
Report deadline 5 Nov 2026, 3:44:38 UTC
Received 31 Oct 2026, 4:59:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643465
Run time 1 hours 14 min 11 sec
CPU time 1 hours 7 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,231.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.80 MB
Peak swap size 3.71 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:46:34 (7256): wrapper (7.9.26016): starting
04:46:34 (7256): 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
04:46:36 (7256): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:46:36 (7256): 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\2\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\2\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
05:59:02 (7256): C:/Windows/system32/cmd.exe exited; CPU time 4043.093750
05:59:02 (7256): 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: 49335103 bytes.
Dumping objects ->
{3835404} normal block at 0x00000170103CF850, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835393} normal block at 0x00000170103CFAF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x0000017010381EF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835371} normal block at 0x0000017010381DA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835360} normal block at 0x0000017010381CC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835329} normal block at 0x0000017011F6C3D0, 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) : {3835316} normal block at 0x00000170103774D0, 8 bytes long.
 Data: <  &#213; p   > 00 00 D5 11 70 01 00 00 
{3833941} normal block at 0x0000017010377B10, 8 bytes long.
 Data: <@&#233;< p   > 40 E9 3C 10 70 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000017010382380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001701037D3D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x0000017010383E10, 16 bytes long.
 Data: <(J8 p           > 28 4A 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000170103835A0, 16 bytes long.
 Data: < J8 p           > 00 4A 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001701037D8D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000017010383500, 16 bytes long.
 Data: <&#216;I8 p           > D8 49 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017010383C30, 16 bytes long.
 Data: <&#176;I8 p           > B0 49 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017010383460, 16 bytes long.
 Data: < I8 p           > 88 49 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017010383230, 16 bytes long.
 Data: <`I8 p           > 60 49 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017010381D30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x0000017010383960, 16 bytes long.
 Data: <h&#211;7 p           > 68 D3 37 10 70 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001701037E350, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000017010383370, 16 bytes long.
 Data: <@&#211;7 p           > 40 D3 37 10 70 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017010383AA0, 16 bytes long.
 Data: < &#211;7 p           > 18 D3 37 10 70 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017010383320, 16 bytes long.
 Data: <&#240;&#210;7 p           > F0 D2 37 10 70 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000170103838C0, 16 bytes long.
 Data: <&#200;&#210;7 p           > C8 D2 37 10 70 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017010383BE0, 16 bytes long.
 Data: <&#160;&#210;7 p           > A0 D2 37 10 70 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017010383A50, 16 bytes long.
 Data: <x&#210;7 p           > 78 D2 37 10 70 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001701037D810, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x00000170103831E0, 16 bytes long.
 Data: <P&#210;7 p           > 50 D2 37 10 70 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001701037D250, 320 bytes long.
 Data: <&#224;18 p    &#216;7 p   > E0 31 38 10 70 01 00 00 10 D8 37 10 70 01 00 00 
{266} normal block at 0x00000170103840E0, 16 bytes long.
 Data: <@I8 p           > 40 49 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017010383AF0, 16 bytes long.
 Data: < I8 p           > 18 49 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001701037D690, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x00000170103836E0, 16 bytes long.
 Data: <&#240;H8 p           > F0 48 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001701037D6F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000017010383F50, 16 bytes long.
 Data: <8H8 p           > 38 48 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017010383410, 16 bytes long.
 Data: < H8 p           > 10 48 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017010383640, 16 bytes long.
 Data: <&#232;G8 p           > E8 47 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017010383910, 16 bytes long.
 Data: <&#192;G8 p           > C0 47 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017010384090, 16 bytes long.
 Data: < G8 p           > 98 47 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017010383F00, 16 bytes long.
 Data: <pG8 p           > 70 47 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000017010383FF0, 16 bytes long.
 Data: <&#224; 8 p           > E0 1B 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000017010381BE0, 40 bytes long.
 Data: <&#240;?8 p   &#208;&#195;&#246; p   > F0 3F 38 10 70 01 00 00 D0 C3 F6 11 70 01 00 00 
{252} normal block at 0x00000170103835F0, 16 bytes long.
 Data: <PG8 p           > 50 47 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000170103832D0, 16 bytes long.
 Data: <(G8 p           > 28 47 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001701037DED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000017010383B90, 16 bytes long.
 Data: < G8 p           > 00 47 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000017010384700, 992 bytes long.
 Data: < ;8 p   &#208;&#222;7 p   > 90 3B 38 10 70 01 00 00 D0 DE 37 10 70 01 00 00 
{84} normal block at 0x000001701037D870, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x0000017010377F70, 16 bytes long.
 Data: <@ 8 p           > 40 20 38 10 70 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000017010382040, 40 bytes long.
 Data: <p 7 p   p&#216;7 p   > 70 7F 37 10 70 01 00 00 70 D8 37 10 70 01 00 00 
{61} normal block at 0x0000017010377980, 16 bytes long.
 Data: < &#234;p &#246;           > 80 EA 70 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017010377F20, 16 bytes long.
 Data: <@&#233;p &#246;           > 40 E9 70 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017010377700, 16 bytes long.
 Data: <&#248;Wm &#246;           > F8 57 6D 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017010378290, 16 bytes long.
 Data: <&#216;Wm &#246;           > D8 57 6D 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000017010377930, 16 bytes long.
 Data: <P m &#246;           > 50 04 6D 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000170103778E0, 16 bytes long.
 Data: <0 m &#246;           > 30 04 6D 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000017010377E30, 16 bytes long.
 Data: <&#224; m &#246;           > E0 02 6D 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000017010377B60, 16 bytes long.
 Data: <  m &#246;           > 10 04 6D 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000017010377840, 16 bytes long.
 Data: <p m &#246;           > 70 04 6D 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000017010377D90, 16 bytes long.
 Data: < &#192;k &#246;           > 18 C0 6B 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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