Task 38630642

Name MCL1_RE_A06_A16_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND1764_2
Workunit 31578797
Created 25 Apr 2026, 15:02:41 UTC
Sent 25 Apr 2026, 15:02:46 UTC
Report deadline 30 Apr 2026, 15:02:46 UTC
Received 25 Apr 2026, 19:58:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643562
Run time 4 hours 48 min 25 sec
CPU time 4 hours 42 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,951.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 437.39 MB
Peak swap size 6.48 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:10:30 (18700): wrapper (7.9.26016): starting
17:10:30 (18700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A16_0.pdb
QB_A06_A16_0.xml
QB_A06_A16.inpcrd
QB_A06_A16_input.yaml
QB_A06_A16.pdb
QB_A06_A16.prmtop
QB_A06_A16_sys.xml
run.bat
run.sh
17:10:31 (18700): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:10:31 (18700): 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
21:58:00 (18700): C:/Windows/system32/cmd.exe exited; CPU time 16939.640625
21:58:00 (18700): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 238561647 bytes.
Dumping objects ->
{3835262} normal block at 0x00000165B931FD90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x00000165B931F2A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000165B931FCB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x00000165B931F8C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000165B7604A60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x00000165B9397940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x00000165B766AAD0, 140 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) : {3835173} normal block at 0x00000165B75FDBD0, 8 bytes long.
 Data: <  &#172;&#183;e   > 00 00 AC B7 65 01 00 00 
{3834566} normal block at 0x00000165B7669F70, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x00000165B75FDA40, 8 bytes long.
 Data: <`SB&#185;e   > 60 53 42 B9 65 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000165B75F16D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000165B75F1D30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000165B7605F50, 16 bytes long.
 Data: < g`&#183;e           > 98 67 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000165B7605550, 16 bytes long.
 Data: <pg`&#183;e           > 70 67 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000165B76003C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000165B7606090, 16 bytes long.
 Data: <Hg`&#183;e           > 48 67 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000165B7605A50, 16 bytes long.
 Data: < g`&#183;e           > 20 67 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000165B7605B40, 16 bytes long.
 Data: <&#248;f`&#183;e           > F8 66 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000165B7605A00, 16 bytes long.
 Data: <&#208;f`&#183;e           > D0 66 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000165B7604AD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000165B7605780, 16 bytes long.
 Data: <8&#244;^&#183;e           > 38 F4 5E B7 65 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000165B75FF520, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000165B7605E10, 16 bytes long.
 Data: < &#244;^&#183;e           > 10 F4 5E B7 65 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000165B7605CD0, 16 bytes long.
 Data: <&#232;&#243;^&#183;e           > E8 F3 5E B7 65 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000165B76063B0, 16 bytes long.
 Data: <&#192;&#243;^&#183;e           > C0 F3 5E B7 65 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000165B7606220, 16 bytes long.
 Data: < &#243;^&#183;e           > 98 F3 5E B7 65 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000165B76059B0, 16 bytes long.
 Data: <p&#243;^&#183;e           > 70 F3 5E B7 65 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000165B7605910, 16 bytes long.
 Data: <H&#243;^&#183;e           > 48 F3 5E B7 65 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000165B75FF880, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000165B7605500, 16 bytes long.
 Data: < &#243;^&#183;e           > 20 F3 5E B7 65 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000165B75EF320, 320 bytes long.
 Data: < U`&#183;e    &#248;_&#183;e   > 00 55 60 B7 65 01 00 00 80 F8 5F B7 65 01 00 00 
{280} normal block at 0x00000165B76062C0, 16 bytes long.
 Data: <&#176;f`&#183;e           > B0 66 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000165B7605690, 16 bytes long.
 Data: < f`&#183;e           > 88 66 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000165B75FFC40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000165B7605D20, 16 bytes long.
 Data: <`f`&#183;e           > 60 66 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000165B75FFD00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000165B7605F00, 16 bytes long.
 Data: <&#168;e`&#183;e           > A8 65 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000165B7606270, 16 bytes long.
 Data: < e`&#183;e           > 80 65 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000165B7605BE0, 16 bytes long.
 Data: <Xe`&#183;e           > 58 65 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000165B7605640, 16 bytes long.
 Data: <0e`&#183;e           > 30 65 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000165B7605960, 16 bytes long.
 Data: < e`&#183;e           > 08 65 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000165B7605B90, 16 bytes long.
 Data: <&#224;d`&#183;e           > E0 64 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000165B7605AA0, 16 bytes long.
 Data: < L`&#183;e           > 20 4C 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000165B7604C20, 40 bytes long.
 Data: <&#160;Z`&#183;e   @y9&#185;e   > A0 5A 60 B7 65 01 00 00 40 79 39 B9 65 01 00 00 
{266} normal block at 0x00000165B76055F0, 16 bytes long.
 Data: <&#192;d`&#183;e           > C0 64 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000165B7605730, 16 bytes long.
 Data: < d`&#183;e           > 98 64 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000165B75FF760, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000165B76054B0, 16 bytes long.
 Data: <pd`&#183;e           > 70 64 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000165B7606470, 992 bytes long.
 Data: <&#176;T`&#183;e   `&#247;_&#183;e   > B0 54 60 B7 65 01 00 00 60 F7 5F B7 65 01 00 00 
{98} normal block at 0x00000165B75FFBE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000165B75FD9F0, 16 bytes long.
 Data: <0O`&#183;e           > 30 4F 60 B7 65 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000165B7604F30, 40 bytes long.
 Data: <&#240;&#217;_&#183;e   &#224;&#251;_&#183;e   > F0 D9 5F B7 65 01 00 00 E0 FB 5F B7 65 01 00 00 
{75} normal block at 0x00000165B75FD3B0, 16 bytes long.
 Data: < &#234;&#204;&#211;&#247;           > 80 EA CC D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000165B75FE120, 16 bytes long.
 Data: <@&#233;&#204;&#211;&#247;           > 40 E9 CC D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000165B75FDB30, 16 bytes long.
 Data: <&#248;W&#201;&#211;&#247;           > F8 57 C9 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000165B75FDA90, 16 bytes long.
 Data: <&#216;W&#201;&#211;&#247;           > D8 57 C9 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000165B75FD9A0, 16 bytes long.
 Data: <P &#201;&#211;&#247;           > 50 04 C9 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000165B75FE030, 16 bytes long.
 Data: <0 &#201;&#211;&#247;           > 30 04 C9 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000165B75FDEA0, 16 bytes long.
 Data: <&#224; &#201;&#211;&#247;           > E0 02 C9 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000165B75FD630, 16 bytes long.
 Data: <  &#201;&#211;&#247;           > 10 04 C9 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000165B75FD590, 16 bytes long.
 Data: <p &#201;&#211;&#247;           > 70 04 C9 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000165B75FD540, 16 bytes long.
 Data: < &#192;&#199;&#211;&#247;           > 18 C0 C7 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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