Task 38608405

Name p38_A27_A06_r0_4-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND2462_1
Workunit 31561730
Created 14 Apr 2026, 15:57:41 UTC
Sent 14 Apr 2026, 15:57:47 UTC
Report deadline 19 Apr 2026, 15:57:47 UTC
Received 15 Apr 2026, 0:55:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644265
Run time 4 hours 14 min 44 sec
CPU time 4 hours 14 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,073.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 642.31 MB
Peak swap size 6.89 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:36:00 (29764): wrapper (7.9.26016): starting
16:36:00 (29764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A06_0.pdb
QB_A27_A06_0.xml
QB_A27_A06.inpcrd
QB_A27_A06_input.yaml
QB_A27_A06.pdb
QB_A27_A06.prmtop
QB_A27_A06_sys.xml
run.bat
run.sh
16:36:01 (29764): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:36:01 (29764): 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: Exiting with failure status due to previous errors
20:50:04 (29764): C:/Windows/system32/cmd.exe exited; CPU time 15258.500000
20:50:04 (29764): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 308803041 bytes.
Dumping objects ->
{3835593} normal block at 0x000002DEC70742E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835582} normal block at 0x000002DEC7074AC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835571} normal block at 0x000002DEC70740B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835560} normal block at 0x000002DEC5424BA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x000002DEC5424B30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835518} normal block at 0x000002DEC6FE5080, 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) : {3835505} normal block at 0x000002DEC541D580, 8 bytes long.
 Data: <  x&#197;&#222;   > 00 00 78 C5 DE 02 00 00 
{3833967} normal block at 0x000002DEC541DBC0, 8 bytes long.
 Data: <@&#217;@&#197;&#222;   > 40 D9 40 C5 DE 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002DEC5411800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002DEC540EC10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002DEC5425F20, 16 bytes long.
 Data: <xkB&#197;&#222;           > 78 6B 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002DEC5425B10, 16 bytes long.
 Data: <PkB&#197;&#222;           > 50 6B 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002DEC5420250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002DEC5425D90, 16 bytes long.
 Data: <(kB&#197;&#222;           > 28 6B 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002DEC54264C0, 16 bytes long.
 Data: < kB&#197;&#222;           > 00 6B 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002DEC5425D40, 16 bytes long.
 Data: <&#216;jB&#197;&#222;           > D8 6A 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002DEC5425E30, 16 bytes long.
 Data: <&#176;jB&#197;&#222;           > B0 6A 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002DEC5424CF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002DEC5425930, 16 bytes long.
 Data: <  A&#197;&#222;           > 98 03 41 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002DEC5420070, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002DEC5425980, 16 bytes long.
 Data: <p A&#197;&#222;           > 70 03 41 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002DEC54259D0, 16 bytes long.
 Data: <H A&#197;&#222;           > 48 03 41 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002DEC5425CF0, 16 bytes long.
 Data: <  A&#197;&#222;           > 20 03 41 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002DEC5425CA0, 16 bytes long.
 Data: <&#248; A&#197;&#222;           > F8 02 41 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002DEC54258E0, 16 bytes long.
 Data: <&#208; A&#197;&#222;           > D0 02 41 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002DEC5425A70, 16 bytes long.
 Data: <&#168; A&#197;&#222;           > A8 02 41 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002DEC541F7D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002DEC5425C50, 16 bytes long.
 Data: <  A&#197;&#222;           > 80 02 41 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002DEC5410280, 320 bytes long.
 Data: <P\B&#197;&#222;   &#208;&#247;A&#197;&#222;   > 50 5C 42 C5 DE 02 00 00 D0 F7 41 C5 DE 02 00 00 
{279} normal block at 0x000002DEC54266F0, 16 bytes long.
 Data: < jB&#197;&#222;           > 90 6A 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002DEC54261A0, 16 bytes long.
 Data: <hjB&#197;&#222;           > 68 6A 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002DEC54202B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002DEC5426100, 16 bytes long.
 Data: <@jB&#197;&#222;           > 40 6A 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002DEC54201F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002DEC5425C00, 16 bytes long.
 Data: < iB&#197;&#222;           > 88 69 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002DEC54261F0, 16 bytes long.
 Data: <`iB&#197;&#222;           > 60 69 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002DEC5425ED0, 16 bytes long.
 Data: <8iB&#197;&#222;           > 38 69 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002DEC5425DE0, 16 bytes long.
 Data: < iB&#197;&#222;           > 10 69 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002DEC5426740, 16 bytes long.
 Data: <&#232;hB&#197;&#222;           > E8 68 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002DEC5426150, 16 bytes long.
 Data: <&#192;hB&#197;&#222;           > C0 68 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002DEC5425890, 16 bytes long.
 Data: < LB&#197;&#222;           > 80 4C 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002DEC5424C80, 40 bytes long.
 Data: < XB&#197;&#222;    P&#254;&#198;&#222;   > 90 58 42 C5 DE 02 00 00 80 50 FE C6 DE 02 00 00 
{265} normal block at 0x000002DEC5426290, 16 bytes long.
 Data: <&#160;hB&#197;&#222;           > A0 68 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002DEC5426470, 16 bytes long.
 Data: <xhB&#197;&#222;           > 78 68 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002DEC541F890, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002DEC5425BB0, 16 bytes long.
 Data: <PhB&#197;&#222;           > 50 68 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002DEC5426850, 992 bytes long.
 Data: <&#176;[B&#197;&#222;    &#248;A&#197;&#222;   > B0 5B 42 C5 DE 02 00 00 90 F8 41 C5 DE 02 00 00 
{97} normal block at 0x000002DEC541F770, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002DEC541E070, 16 bytes long.
 Data: < OB&#197;&#222;           > 20 4F 42 C5 DE 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002DEC5424F20, 40 bytes long.
 Data: <p&#224;A&#197;&#222;   p&#247;A&#197;&#222;   > 70 E0 41 C5 DE 02 00 00 70 F7 41 C5 DE 02 00 00 
{74} normal block at 0x000002DEC541DF30, 16 bytes long.
 Data: < &#234;&#205;#&#247;           > 80 EA CD 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002DEC541E110, 16 bytes long.
 Data: <@&#233;&#205;#&#247;           > 40 E9 CD 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002DEC541DEE0, 16 bytes long.
 Data: <&#248;W&#202;#&#247;           > F8 57 CA 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002DEC541E0C0, 16 bytes long.
 Data: <&#216;W&#202;#&#247;           > D8 57 CA 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002DEC541D6C0, 16 bytes long.
 Data: <P &#202;#&#247;           > 50 04 CA 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002DEC541DE90, 16 bytes long.
 Data: <0 &#202;#&#247;           > 30 04 CA 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002DEC541D9E0, 16 bytes long.
 Data: <&#224; &#202;#&#247;           > E0 02 CA 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002DEC541D940, 16 bytes long.
 Data: <  &#202;#&#247;           > 10 04 CA 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002DEC541D3F0, 16 bytes long.
 Data: <p &#202;#&#247;           > 70 04 CA 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002DEC541DE40, 16 bytes long.
 Data: < &#192;&#200;#&#247;           > 18 C0 C8 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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