Task 38610568

Name MCL1_A26_A40_r0_3-QUICO_ATM_OpenFF_MCL1-1-6-RND7033_1
Workunit 31561971
Created 15 Apr 2026, 11:13:24 UTC
Sent 15 Apr 2026, 11:13:26 UTC
Report deadline 20 Apr 2026, 11:13:26 UTC
Received 15 Apr 2026, 21:07:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648183
Run time 2 hours 45 min 32 sec
CPU time 2 hours 45 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,863.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 478.46 MB
Peak swap size 6.57 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:23:21 (585140): wrapper (7.9.26016): starting
14:23:21 (585140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A40_0.pdb
QB_A26_A40_0.xml
QB_A26_A40.inpcrd
QB_A26_A40_input.yaml
QB_A26_A40.pdb
QB_A26_A40.prmtop
QB_A26_A40_sys.xml
run.bat
run.sh
14:23:22 (585140): Library/usr/bin/tar.exe exited; CPU time 0.109375
14:23:22 (585140): 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
17:07:28 (585140): C:/Windows/system32/cmd.exe exited; CPU time 9932.453125
17:07:28 (585140): 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: 150996815 bytes.
Dumping objects ->
{3835190} normal block at 0x000001A9BB0B8FC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000001A9BB0B93B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x000001A9BB0B9880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835157} normal block at 0x000001A9BB0B8E00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x000001A9BB0B9260, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835115} normal block at 0x000001A9BCCF4F70, 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) : {3835102} normal block at 0x000001A9BB08DB30, 8 bytes long.
 Data: <  ^&#187;&#169;   > 00 00 5E BB A9 01 00 00 
{3833963} normal block at 0x000001A9BB08D310, 8 bytes long.
 Data: < &#216; &#187;&#169;   > 20 D8 07 BB A9 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A9BB080FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A9BB082180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001A9BB095CB0, 16 bytes long.
 Data: <&#232;j	&#187;&#169;           > E8 6A 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A9BB0959E0, 16 bytes long.
 Data: <&#192;j	&#187;&#169;           > C0 6A 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A9BB08FAD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001A9BB096340, 16 bytes long.
 Data: < j	&#187;&#169;           > 98 6A 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A9BB095D00, 16 bytes long.
 Data: <pj	&#187;&#169;           > 70 6A 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A9BB095E40, 16 bytes long.
 Data: <Hj	&#187;&#169;           > 48 6A 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A9BB095940, 16 bytes long.
 Data: < j	&#187;&#169;           > 20 6A 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A9BB091430, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001A9BB0962F0, 16 bytes long.
 Data: <X  &#187;&#169;           > 58 08 08 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A9BB0901F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001A9BB095B20, 16 bytes long.
 Data: <0  &#187;&#169;           > 30 08 08 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A9BB0963E0, 16 bytes long.
 Data: <   &#187;&#169;           > 08 08 08 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A9BB0962A0, 16 bytes long.
 Data: <&#224;  &#187;&#169;           > E0 07 08 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A9BB0961B0, 16 bytes long.
 Data: <&#184;  &#187;&#169;           > B8 07 08 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A9BB095850, 16 bytes long.
 Data: <   &#187;&#169;           > 90 07 08 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A9BB0965C0, 16 bytes long.
 Data: <h  &#187;&#169;           > 68 07 08 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A9BB08FB90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001A9BB096200, 16 bytes long.
 Data: <@  &#187;&#169;           > 40 07 08 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A9BB080740, 320 bytes long.
 Data: < b	&#187;&#169;    &#251; &#187;&#169;   > 00 62 09 BB A9 01 00 00 90 FB 08 BB A9 01 00 00 
{277} normal block at 0x000001A9BB096070, 16 bytes long.
 Data: < j	&#187;&#169;           > 00 6A 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A9BB095FD0, 16 bytes long.
 Data: <&#216;i	&#187;&#169;           > D8 69 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A9BB08F890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001A9BB096700, 16 bytes long.
 Data: <&#176;i	&#187;&#169;           > B0 69 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A9BB08F650, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001A9BB096570, 16 bytes long.
 Data: <&#248;h	&#187;&#169;           > F8 68 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A9BB096160, 16 bytes long.
 Data: <&#208;h	&#187;&#169;           > D0 68 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A9BB095800, 16 bytes long.
 Data: <&#168;h	&#187;&#169;           > A8 68 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A9BB095A80, 16 bytes long.
 Data: < h	&#187;&#169;           > 80 68 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A9BB096480, 16 bytes long.
 Data: <Xh	&#187;&#169;           > 58 68 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A9BB096020, 16 bytes long.
 Data: <0h	&#187;&#169;           > 30 68 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A9BB095DF0, 16 bytes long.
 Data: <  	&#187;&#169;           > 80 0E 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A9BB090E80, 40 bytes long.
 Data: <&#240;]	&#187;&#169;   pO&#207;&#188;&#169;   > F0 5D 09 BB A9 01 00 00 70 4F CF BC A9 01 00 00 
{263} normal block at 0x000001A9BB096250, 16 bytes long.
 Data: < h	&#187;&#169;           > 10 68 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A9BB096660, 16 bytes long.
 Data: <&#232;g	&#187;&#169;           > E8 67 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A9BB08F5F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001A9BB096610, 16 bytes long.
 Data: <&#192;g	&#187;&#169;           > C0 67 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A9BB0967C0, 992 bytes long.
 Data: < f	&#187;&#169;   &#240;&#245; &#187;&#169;   > 10 66 09 BB A9 01 00 00 F0 F5 08 BB A9 01 00 00 
{95} normal block at 0x000001A9BB08FD10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001A9BB08D2C0, 16 bytes long.
 Data: <&#240; 	&#187;&#169;           > F0 0E 09 BB A9 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A9BB090EF0, 40 bytes long.
 Data: <&#192;&#210; &#187;&#169;    &#253; &#187;&#169;   > C0 D2 08 BB A9 01 00 00 10 FD 08 BB A9 01 00 00 
{72} normal block at 0x000001A9BB08DC20, 16 bytes long.
 Data: < &#234;]&#235;&#247;           > 80 EA 5D EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A9BB08DEF0, 16 bytes long.
 Data: <@&#233;]&#235;&#247;           > 40 E9 5D EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A9BB08DA40, 16 bytes long.
 Data: <&#248;WZ&#235;&#247;           > F8 57 5A EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A9BB08D3B0, 16 bytes long.
 Data: <&#216;WZ&#235;&#247;           > D8 57 5A EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A9BB08D9F0, 16 bytes long.
 Data: <P Z&#235;&#247;           > 50 04 5A EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A9BB08D270, 16 bytes long.
 Data: <0 Z&#235;&#247;           > 30 04 5A EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A9BB08D180, 16 bytes long.
 Data: <&#224; Z&#235;&#247;           > E0 02 5A EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A9BB08D220, 16 bytes long.
 Data: <  Z&#235;&#247;           > 10 04 5A EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A9BB08DE00, 16 bytes long.
 Data: <p Z&#235;&#247;           > 70 04 5A EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A9BB08D450, 16 bytes long.
 Data: < &#192;X&#235;&#247;           > 18 C0 58 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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