Task 38631323

Name MCL1_RE_A10_A33_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND5151_2
Workunit 31578161
Created 25 Apr 2026, 21:46:23 UTC
Sent 25 Apr 2026, 21:46:28 UTC
Report deadline 30 Apr 2026, 21:46:28 UTC
Received 26 Apr 2026, 2:34:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648534
Run time 1 hours 51 min 2 sec
CPU time 1 hours 49 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,779.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 515.09 MB
Peak swap size 8.18 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:44:07 (5180): wrapper (7.9.26016): starting
02:44:07 (5180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A33_0.pdb
QB_A10_A33_0.xml
QB_A10_A33.inpcrd
QB_A10_A33_input.yaml
QB_A10_A33.pdb
QB_A10_A33.prmtop
QB_A10_A33_sys.xml
run.bat
run.sh
02:44:08 (5180): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:44:08 (5180): 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\3\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\3\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
04:34:25 (5180): C:/Windows/system32/cmd.exe exited; CPU time 6568.703125
04:34:25 (5180): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 102669773 bytes.
Dumping objects ->
{3835245} normal block at 0x00000253ECF81230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x00000253ECF81380, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x00000253ECF82110, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835212} normal block at 0x00000253ECF81620, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x00000253ECF81EE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835170} normal block at 0x00000253ECFACE80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x00000253ED00E5C0, 102 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) : {3835156} normal block at 0x00000253EB28DC70, 8 bytes long.
 Data: <   &#235;S   > 00 00 8D EB 53 02 00 00 
{3834549} normal block at 0x00000253ED00E880, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x00000253EB28D450, 8 bytes long.
 Data: <&#224;&#218;'&#235;S   > E0 DA 27 EB 53 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000253EB280F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000253EB281C40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000253EB2958B0, 16 bytes long.
 Data: < k)&#235;S           > 98 6B 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000253EB2965D0, 16 bytes long.
 Data: <pk)&#235;S           > 70 6B 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000253EB2911D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000253EB296620, 16 bytes long.
 Data: <Hk)&#235;S           > 48 6B 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000253EB295AE0, 16 bytes long.
 Data: < k)&#235;S           > 20 6B 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000253EB295D10, 16 bytes long.
 Data: <&#248;j)&#235;S           > F8 6A 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000253EB295EF0, 16 bytes long.
 Data: <&#208;j)&#235;S           > D0 6A 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000253EB294450, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000253EB296800, 16 bytes long.
 Data: <&#184;&#253;'&#235;S           > B8 FD 27 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000253EB290CF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000253EB295A40, 16 bytes long.
 Data: < &#253;'&#235;S           > 90 FD 27 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000253EB295950, 16 bytes long.
 Data: <h&#253;'&#235;S           > 68 FD 27 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000253EB295F90, 16 bytes long.
 Data: <@&#253;'&#235;S           > 40 FD 27 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000253EB296670, 16 bytes long.
 Data: < &#253;'&#235;S           > 18 FD 27 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000253EB2962B0, 16 bytes long.
 Data: <&#240;&#252;'&#235;S           > F0 FC 27 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000253EB2966C0, 16 bytes long.
 Data: <&#200;&#252;'&#235;S           > C8 FC 27 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000253EB291890, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000253EB295EA0, 16 bytes long.
 Data: <&#160;&#252;'&#235;S           > A0 FC 27 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000253EB27FCA0, 320 bytes long.
 Data: <&#160;^)&#235;S     )&#235;S   > A0 5E 29 EB 53 02 00 00 90 18 29 EB 53 02 00 00 
{278} normal block at 0x00000253EB296580, 16 bytes long.
 Data: <&#176;j)&#235;S           > B0 6A 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000253EB296210, 16 bytes long.
 Data: < j)&#235;S           > 88 6A 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000253EB291710, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000253EB296710, 16 bytes long.
 Data: <`j)&#235;S           > 60 6A 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000253EB290FF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000253EB295900, 16 bytes long.
 Data: <&#168;i)&#235;S           > A8 69 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000253EB295E50, 16 bytes long.
 Data: < i)&#235;S           > 80 69 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000253EB295E00, 16 bytes long.
 Data: <Xi)&#235;S           > 58 69 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000253EB296760, 16 bytes long.
 Data: <0i)&#235;S           > 30 69 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000253EB2961C0, 16 bytes long.
 Data: < i)&#235;S           > 08 69 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000253EB296530, 16 bytes long.
 Data: <&#224;h)&#235;S           > E0 68 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000253EB295CC0, 16 bytes long.
 Data: <0E)&#235;S           > 30 45 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000253EB294530, 40 bytes long.
 Data: <&#192;\)&#235;S    &#206;&#250;&#236;S   > C0 5C 29 EB 53 02 00 00 80 CE FA EC 53 02 00 00 
{264} normal block at 0x00000253EB296170, 16 bytes long.
 Data: <&#192;h)&#235;S           > C0 68 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000253EB295A90, 16 bytes long.
 Data: < h)&#235;S           > 98 68 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000253EB290F30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000253EB2959F0, 16 bytes long.
 Data: <ph)&#235;S           > 70 68 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000253EB296870, 992 bytes long.
 Data: <&#240;Y)&#235;S   0 )&#235;S   > F0 59 29 EB 53 02 00 00 30 0F 29 EB 53 02 00 00 
{96} normal block at 0x00000253EB291B30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000253EB28DC20, 16 bytes long.
 Data: < F)&#235;S           > 10 46 29 EB 53 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000253EB294610, 40 bytes long.
 Data: < &#220;(&#235;S   0 )&#235;S   > 20 DC 28 EB 53 02 00 00 30 1B 29 EB 53 02 00 00 
{73} normal block at 0x00000253EB28E1C0, 16 bytes long.
 Data: < &#234;&#160;&#145;&#247;           > 80 EA A0 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000253EB28DDB0, 16 bytes long.
 Data: <@&#233;&#160;&#145;&#247;           > 40 E9 A0 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000253EB28DB30, 16 bytes long.
 Data: <&#248;W &#145;&#247;           > F8 57 9D 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000253EB28E030, 16 bytes long.
 Data: <&#216;W &#145;&#247;           > D8 57 9D 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000253EB28D950, 16 bytes long.
 Data: <P  &#145;&#247;           > 50 04 9D 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000253EB28E170, 16 bytes long.
 Data: <0  &#145;&#247;           > 30 04 9D 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000253EB28DD10, 16 bytes long.
 Data: <&#224;  &#145;&#247;           > E0 02 9D 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000253EB28E120, 16 bytes long.
 Data: <   &#145;&#247;           > 10 04 9D 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000253EB28DEA0, 16 bytes long.
 Data: <p  &#145;&#247;           > 70 04 9D 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000253EB28D360, 16 bytes long.
 Data: < &#192;&#155;&#145;&#247;           > 18 C0 9B 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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