Task 38628793

Name MCL1_RE_A18_A23_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-3-6-RND8559_0
Workunit 31578375
Created 24 Apr 2026, 21:58:06 UTC
Sent 24 Apr 2026, 21:58:12 UTC
Report deadline 29 Apr 2026, 21:58:12 UTC
Received 25 Apr 2026, 2:41:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629115
Run time 4 hours 42 min 24 sec
CPU time 4 hours 22 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 500.89 MB
Peak swap size 2.02 GB
Peak disk usage 4.17 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:59:12 (21544): wrapper (7.9.26016): starting
06:59:12 (21544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A23_0.pdb
QB_A18_A23_0.xml
QB_A18_A23.inpcrd
QB_A18_A23_input.yaml
QB_A18_A23.pdb
QB_A18_A23.prmtop
QB_A18_A23_sys.xml
run.bat
run.sh
06:59:13 (21544): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:59:13 (21544): 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
11:40:46 (21544): C:/Windows/system32/cmd.exe exited; CPU time 15720.421875
11:40:46 (21544): 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: 256784457 bytes.
Dumping objects ->
{3835552} normal block at 0x0000013715C14C20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x0000013713D25880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x0000013713D25490, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x0000013713D25260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x0000013713D258F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x0000013715BB42E0, 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) : {3835464} normal block at 0x0000013713D1DEA0, 8 bytes long.
 Data: <  &#205; 7   > 00 00 CD 13 37 01 00 00 
{3834073} normal block at 0x0000013713D1E210, 8 bytes long.
 Data: < &#223;&#208; 7   > 10 DF D0 13 37 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000013713D10C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000013713D12AC0, 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 0x0000013713D26170, 16 bytes long.
 Data: < p&#210; 7           > E8 70 D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000013713D268F0, 16 bytes long.
 Data: <&#192;p&#210; 7           > C0 70 D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000013713D207B0, 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 0x0000013713D25EF0, 16 bytes long.
 Data: < p&#210; 7           > 98 70 D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000013713D26C60, 16 bytes long.
 Data: <pp&#210; 7           > 70 70 D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000013713D265D0, 16 bytes long.
 Data: <Hp&#210; 7           > 48 70 D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013713D25EA0, 16 bytes long.
 Data: < p&#210; 7           > 20 70 D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013713D25730, 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 0x0000013713D25E50, 16 bytes long.
 Data: <&#200;&#188;&#208; 7           > C8 BC D0 13 37 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013713D1FD30, 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 0x0000013713D26580, 16 bytes long.
 Data: < &#188;&#208; 7           > A0 BC D0 13 37 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013713D26260, 16 bytes long.
 Data: <x&#188;&#208; 7           > 78 BC D0 13 37 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013713D26940, 16 bytes long.
 Data: <P&#188;&#208; 7           > 50 BC D0 13 37 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013713D26530, 16 bytes long.
 Data: <(&#188;&#208; 7           > 28 BC D0 13 37 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013713D26440, 16 bytes long.
 Data: < &#188;&#208; 7           > 00 BC D0 13 37 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013713D25F90, 16 bytes long.
 Data: <&#216;&#187;&#208; 7           > D8 BB D0 13 37 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013713D203F0, 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 0x0000013713D264E0, 16 bytes long.
 Data: <&#176;&#187;&#208; 7           > B0 BB D0 13 37 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013713D0BBB0, 320 bytes long.
 Data: < d&#210; 7     &#210; 7   > E0 64 D2 13 37 01 00 00 F0 03 D2 13 37 01 00 00 
{280} normal block at 0x0000013713D26BC0, 16 bytes long.
 Data: < p&#210; 7           > 00 70 D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013713D263A0, 16 bytes long.
 Data: <&#216;o&#210; 7           > D8 6F D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013713D1FDF0, 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 0x0000013713D269E0, 16 bytes long.
 Data: <&#176;o&#210; 7           > B0 6F D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013713D206F0, 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 0x0000013713D260D0, 16 bytes long.
 Data: < n&#210; 7           > F8 6E D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013713D26760, 16 bytes long.
 Data: <&#208;n&#210; 7           > D0 6E D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013713D26350, 16 bytes long.
 Data: <&#168;n&#210; 7           > A8 6E D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013713D26A30, 16 bytes long.
 Data: < n&#210; 7           > 80 6E D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013713D26CB0, 16 bytes long.
 Data: <Xn&#210; 7           > 58 6E D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013713D26080, 16 bytes long.
 Data: <0n&#210; 7           > 30 6E D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013713D25E00, 16 bytes long.
 Data: < T&#210; 7           > 20 54 D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013713D25420, 40 bytes long.
 Data: < ^&#210; 7    B&#187; 7   > 00 5E D2 13 37 01 00 00 E0 42 BB 15 37 01 00 00 
{266} normal block at 0x0000013713D262B0, 16 bytes long.
 Data: < n&#210; 7           > 10 6E D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013713D263F0, 16 bytes long.
 Data: < m&#210; 7           > E8 6D D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013713D20330, 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 0x0000013713D26490, 16 bytes long.
 Data: <&#192;m&#210; 7           > C0 6D D2 13 37 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013713D26DC0, 992 bytes long.
 Data: < d&#210; 7   0 &#210; 7   > 90 64 D2 13 37 01 00 00 30 03 D2 13 37 01 00 00 
{98} normal block at 0x0000013713D20210, 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 0x0000013713D1E490, 16 bytes long.
 Data: <&#176;&#200;&#208; 7           > B0 C8 D0 13 37 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000013713D0C8B0, 40 bytes long.
 Data: <  &#209; 7     &#210; 7   > 90 E4 D1 13 37 01 00 00 10 02 D2 13 37 01 00 00 
{73} normal block at 0x0000013713D1D860, 16 bytes long.
 Data: <  T&#164;            > 80 EA 54 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000013713D1DC70, 16 bytes long.
 Data: <@ T&#164;            > 40 E9 54 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000013713D1E080, 16 bytes long.
 Data: < WQ&#164;            > F8 57 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013713D1DE00, 16 bytes long.
 Data: <&#216;WQ&#164;            > D8 57 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013713D1D9F0, 16 bytes long.
 Data: <P Q&#164;            > 50 04 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013713D1E1C0, 16 bytes long.
 Data: <0 Q&#164;            > 30 04 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013713D1E7B0, 16 bytes long.
 Data: <  Q&#164;            > E0 02 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013713D1E530, 16 bytes long.
 Data: <  Q&#164;            > 10 04 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013713D1E760, 16 bytes long.
 Data: <p Q&#164;            > 70 04 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013713D1DC20, 16 bytes long.
 Data: < &#192;O&#164;            > 18 C0 4F A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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