Task 38608382

Name MCL1_A19_A23_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND3862_1
Workunit 31559323
Created 14 Apr 2026, 15:50:55 UTC
Sent 14 Apr 2026, 15:51:03 UTC
Report deadline 19 Apr 2026, 15:51:03 UTC
Received 14 Apr 2026, 19:53:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647718
Run time 3 hours 53 min 54 sec
CPU time 3 hours 48 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,982.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 450.20 MB
Peak swap size 6.55 GB
Peak disk usage 3.46 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:00:37 (31728): wrapper (7.9.26016): starting
18:00:37 (31728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A23_0.pdb
QB_A19_A23_0.xml
QB_A19_A23.inpcrd
QB_A19_A23_input.yaml
QB_A19_A23.pdb
QB_A19_A23.prmtop
QB_A19_A23_sys.xml
run.bat
run.sh
18:00:38 (31728): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:00:38 (31728): 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 'E:\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 'E:\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
21:53:16 (31728): C:/Windows/system32/cmd.exe exited; CPU time 13683.234375
21:53:16 (31728): 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: 244203187 bytes.
Dumping objects ->
{3835241} normal block at 0x00000220CD336F80, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x00000220CD336EA0, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x00000220CD336E30, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835208} normal block at 0x00000220CD3371B0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x00000220CD336CE0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835166} normal block at 0x00000220CEECB440, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835153} normal block at 0x00000220CD32E0D0, 8 bytes long.
 Data: <  h&#205;    > 00 00 68 CD 20 02 00 00 
{3833969} normal block at 0x00000220CD32DA90, 8 bytes long.
 Data: <P&#164;5&#205;    > 50 A4 35 CD 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000220CD321210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000220CD322350, 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 0x00000220CD336030, 16 bytes long.
 Data: <Hj3&#205;            > 48 6A 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000220CD335400, 16 bytes long.
 Data: < j3&#205;            > 20 6A 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000220CD330020, 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 0x00000220CD335FE0, 16 bytes long.
 Data: <&#248;i3&#205;            > F8 69 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000220CD335E00, 16 bytes long.
 Data: <&#208;i3&#205;            > D0 69 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000220CD3357C0, 16 bytes long.
 Data: <&#168;i3&#205;            > A8 69 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000220CD335D60, 16 bytes long.
 Data: < i3&#205;            > 80 69 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000220CD3370D0, 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 0x00000220CD335770, 16 bytes long.
 Data: <  3&#205;            > 98 17 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000220CD32FBA0, 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 0x00000220CD3360D0, 16 bytes long.
 Data: <p 3&#205;            > 70 17 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000220CD335CC0, 16 bytes long.
 Data: <H 3&#205;            > 48 17 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000220CD3355E0, 16 bytes long.
 Data: <  3&#205;            > 20 17 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000220CD335F40, 16 bytes long.
 Data: <&#248; 3&#205;            > F8 16 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000220CD3354F0, 16 bytes long.
 Data: <&#208; 3&#205;            > D0 16 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000220CD335A40, 16 bytes long.
 Data: <&#168; 3&#205;            > A8 16 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000220CD32FCC0, 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 0x00000220CD335DB0, 16 bytes long.
 Data: <  3&#205;            > 80 16 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000220CD331680, 320 bytes long.
 Data: <&#176;]3&#205;    &#192;&#252;2&#205;    > B0 5D 33 CD 20 02 00 00 C0 FC 32 CD 20 02 00 00 
{280} normal block at 0x00000220CD3359F0, 16 bytes long.
 Data: <`i3&#205;            > 60 69 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000220CD335900, 16 bytes long.
 Data: <8i3&#205;            > 38 69 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000220CD32FA80, 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 0x00000220CD335860, 16 bytes long.
 Data: < i3&#205;            > 10 69 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000220CD330860, 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 0x00000220CD335C70, 16 bytes long.
 Data: <Xh3&#205;            > 58 68 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000220CD335C20, 16 bytes long.
 Data: <0h3&#205;            > 30 68 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000220CD335E50, 16 bytes long.
 Data: < h3&#205;            > 08 68 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000220CD335EF0, 16 bytes long.
 Data: <&#224;g3&#205;            > E0 67 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000220CD335810, 16 bytes long.
 Data: <&#184;g3&#205;            > B8 67 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000220CD335950, 16 bytes long.
 Data: < g3&#205;            > 90 67 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000220CD335BD0, 16 bytes long.
 Data: <0&#197;1&#205;            > 30 C5 31 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000220CD31C530, 40 bytes long.
 Data: <&#208;[3&#205;    @&#180;&#236;&#206;    > D0 5B 33 CD 20 02 00 00 40 B4 EC CE 20 02 00 00 
{266} normal block at 0x00000220CD335A90, 16 bytes long.
 Data: <pg3&#205;            > 70 67 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000220CD3359A0, 16 bytes long.
 Data: <Hg3&#205;            > 48 67 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000220CD32FFC0, 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 0x00000220CD3361C0, 16 bytes long.
 Data: < g3&#205;            > 20 67 33 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000220CD336720, 992 bytes long.
 Data: <&#192;a3&#205;    &#192;&#255;2&#205;    > C0 61 33 CD 20 02 00 00 C0 FF 32 CD 20 02 00 00 
{98} normal block at 0x00000220CD330200, 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 0x00000220CD32E120, 16 bytes long.
 Data: <&#224;&#242;1&#205;            > E0 F2 31 CD 20 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000220CD31F2E0, 40 bytes long.
 Data: < &#225;2&#205;      3&#205;    > 20 E1 32 CD 20 02 00 00 00 02 33 CD 20 02 00 00 
{75} normal block at 0x00000220CD32DB30, 16 bytes long.
 Data: < &#234; &#202;&#246;           > 80 EA 02 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000220CD32E580, 16 bytes long.
 Data: <@&#233; &#202;&#246;           > 40 E9 02 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000220CD32D950, 16 bytes long.
 Data: <&#248;W&#255;&#201;&#246;           > F8 57 FF C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000220CD32D7C0, 16 bytes long.
 Data: <&#216;W&#255;&#201;&#246;           > D8 57 FF C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000220CD32E080, 16 bytes long.
 Data: <P &#255;&#201;&#246;           > 50 04 FF C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000220CD32E530, 16 bytes long.
 Data: <0 &#255;&#201;&#246;           > 30 04 FF C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000220CD32DEA0, 16 bytes long.
 Data: <&#224; &#255;&#201;&#246;           > E0 02 FF C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000220CD32E1C0, 16 bytes long.
 Data: <  &#255;&#201;&#246;           > 10 04 FF C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000220CD32D720, 16 bytes long.
 Data: <p &#255;&#201;&#246;           > 70 04 FF C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000220CD32E4E0, 16 bytes long.
 Data: < &#192;&#253;&#201;&#246;           > 18 C0 FD C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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