Task 38681078

Name test_399-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND4608_0
Workunit 31622763
Created 27 Oct 2026, 2:33:03 UTC
Sent 27 Oct 2026, 2:33:08 UTC
Report deadline 1 Nov 2026, 2:33:08 UTC
Received 27 Oct 2026, 4:27:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 562809
Run time 1 hours 51 min 18 sec
CPU time 1 hours 45 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,255.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 646.09 MB
Peak swap size 5.20 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:38:42 (11716): wrapper (7.9.26016): starting
20:38:42 (11716): 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
20:38:45 (11716): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:38:45 (11716): 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\8\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\8\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
22:26:19 (11716): C:/Windows/system32/cmd.exe exited; CPU time 6320.234375
22:26:19 (11716): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 73748935 bytes.
Dumping objects ->
{3835249} normal block at 0x000001F965CA96E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001F965CA9910, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001F965CAA0F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x000001F965CA9830, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000001F965CA9EC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x000001F965B9B640, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x000001F963F91E10, 235 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) : {3835160} normal block at 0x000001F963F86350, 8 bytes long.
 Data: <  &#245;c&#249;   > 00 00 F5 63 F9 01 00 00 
{3834553} normal block at 0x000001F963F92660, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000001F963F86BC0, 8 bytes long.
 Data: <  &#200;e&#249;   > 00 88 C8 65 F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001F963F8FD90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F963F75AF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001F963F91870, 16 bytes long.
 Data: < 2&#249;c&#249;           > 98 32 F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F963F91A00, 16 bytes long.
 Data: <p2&#249;c&#249;           > 70 32 F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F963F8C420, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001F963F916E0, 16 bytes long.
 Data: <H2&#249;c&#249;           > 48 32 F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F963F90FB0, 16 bytes long.
 Data: < 2&#249;c&#249;           > 20 32 F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F963F91690, 16 bytes long.
 Data: <&#248;1&#249;c&#249;           > F8 31 F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F963F91730, 16 bytes long.
 Data: <&#208;1&#249;c&#249;           > D0 31 F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F963F8B280, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001F963F91640, 16 bytes long.
 Data: < Z&#247;c&#249;           > 88 5A F7 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F963F8C540, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001F963F915A0, 16 bytes long.
 Data: <`Z&#247;c&#249;           > 60 5A F7 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F963F91320, 16 bytes long.
 Data: <8Z&#247;c&#249;           > 38 5A F7 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F963F91AA0, 16 bytes long.
 Data: < Z&#247;c&#249;           > 10 5A F7 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F963F90F60, 16 bytes long.
 Data: <&#232;Y&#247;c&#249;           > E8 59 F7 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F963F91000, 16 bytes long.
 Data: <&#192;Y&#247;c&#249;           > C0 59 F7 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F963F911E0, 16 bytes long.
 Data: < Y&#247;c&#249;           > 98 59 F7 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F963F8CF00, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{269} normal block at 0x000001F963F91550, 16 bytes long.
 Data: <pY&#247;c&#249;           > 70 59 F7 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F963F75970, 320 bytes long.
 Data: <P &#249;c&#249;    &#207;&#248;c&#249;   > 50 15 F9 63 F9 01 00 00 00 CF F8 63 F9 01 00 00 
{267} normal block at 0x000001F963F91190, 16 bytes long.
 Data: <&#176;1&#249;c&#249;           > B0 31 F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F963F90E70, 16 bytes long.
 Data: < 1&#249;c&#249;           > 88 31 F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F963F8C300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001F963F914B0, 16 bytes long.
 Data: <`1&#249;c&#249;           > 60 31 F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F963F8C3C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001F963F910F0, 16 bytes long.
 Data: <&#168;0&#249;c&#249;           > A8 30 F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F963F90D30, 16 bytes long.
 Data: < 0&#249;c&#249;           > 80 30 F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F963F912D0, 16 bytes long.
 Data: <X0&#249;c&#249;           > 58 30 F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F963F90E20, 16 bytes long.
 Data: <00&#249;c&#249;           > 30 30 F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F963F91A50, 16 bytes long.
 Data: < 0&#249;c&#249;           > 08 30 F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F963F91460, 16 bytes long.
 Data: <&#224;/&#249;c&#249;           > E0 2F F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F963F91280, 16 bytes long.
 Data: < &#182;&#248;c&#249;           > 00 B6 F8 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F963F8B600, 40 bytes long.
 Data: <  &#249;c&#249;   @&#182;&#185;e&#249;   > 80 12 F9 63 F9 01 00 00 40 B6 B9 65 F9 01 00 00 
{253} normal block at 0x000001F963F90F10, 16 bytes long.
 Data: <&#192;/&#249;c&#249;           > C0 2F F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F963F90D80, 16 bytes long.
 Data: < /&#249;c&#249;           > 98 2F F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001F963F8C360, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001F963F918C0, 16 bytes long.
 Data: <p/&#249;c&#249;           > 70 2F F9 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001F963F92F70, 992 bytes long.
 Data: <&#192; &#249;c&#249;   `&#195;&#248;c&#249;   > C0 18 F9 63 F9 01 00 00 60 C3 F8 63 F9 01 00 00 
{85} normal block at 0x000001F963F8C480, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001F963F867B0, 16 bytes long.
 Data: <@&#180;&#248;c&#249;           > 40 B4 F8 63 F9 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001F963F8B440, 40 bytes long.
 Data: <&#176;g&#248;c&#249;    &#196;&#248;c&#249;   > B0 67 F8 63 F9 01 00 00 80 C4 F8 63 F9 01 00 00 
{62} normal block at 0x000001F963F86670, 16 bytes long.
 Data: < &#234;&&#243;&#247;           > 80 EA 26 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F963F86440, 16 bytes long.
 Data: <@&#233;&&#243;&#247;           > 40 E9 26 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F963F86620, 16 bytes long.
 Data: <&#248;W#&#243;&#247;           > F8 57 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F963F865D0, 16 bytes long.
 Data: <&#216;W#&#243;&#247;           > D8 57 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F963F86530, 16 bytes long.
 Data: <P #&#243;&#247;           > 50 04 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F963F868F0, 16 bytes long.
 Data: <0 #&#243;&#247;           > 30 04 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F963F86DF0, 16 bytes long.
 Data: <&#224; #&#243;&#247;           > E0 02 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F963F87070, 16 bytes long.
 Data: <  #&#243;&#247;           > 10 04 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F963F86C60, 16 bytes long.
 Data: <p #&#243;&#247;           > 70 04 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001F963F868A0, 16 bytes long.
 Data: < &#192;!&#243;&#247;           > 18 C0 21 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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