Task 38630138

Name MCL1_RE_A39_A24_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND4113_0
Workunit 31579476
Created 25 Apr 2026, 10:46:00 UTC
Sent 25 Apr 2026, 10:46:07 UTC
Report deadline 30 Apr 2026, 10:46:07 UTC
Received 25 Apr 2026, 18:48:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625863
Run time 3 hours 19 min 38 sec
CPU time 3 hours 19 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,037.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 496.52 MB
Peak swap size 12.72 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
13:52:53 (27604): wrapper (7.9.26016): starting
13:52:53 (27604): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A24_0.pdb
QB_A39_A24_0.xml
QB_A39_A24.inpcrd
QB_A39_A24_input.yaml
QB_A39_A24.pdb
QB_A39_A24.prmtop
QB_A39_A24_sys.xml
run.bat
run.sh
13:52:54 (27604): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:52:54 (27604): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835561} normal block at 0x000002814B34B830, 8 bytes long.
 Data: <   K    > 00 00 91 4B 81 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x000002814D1FB710, 1080 bytes long.
 Data: <                > 8C AE 00 00 CD CD CD CD F8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002814B343210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:13:02 (38624): wrapper (7.9.26016): starting
17:13:02 (38624): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850244} normal block at 0x0000023C6EE5A3B0, 8 bytes long.
 Data: <  /o<   > 00 00 2F 6F 3C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x0000023C70CF8A90, 1080 bytes long.
 Data: <                > C0 BA 00 00 CD CD CD CD 10 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000023C6EE50DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:53:30 (40116): wrapper (7.9.26016): starting
19:53:30 (40116): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850244} normal block at 0x000001E8F2639D30, 8 bytes long.
 Data: <  Z     > 00 00 5A F2 E8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x000001E8F4289BA0, 1080 bytes long.
 Data: <        T       > 0C B4 00 00 CD CD CD CD 54 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001E8F2632590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:07:51 (21256): wrapper (7.9.26016): starting
20:07:51 (21256): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
21:48:38 (21256): C:/Windows/system32/cmd.exe exited; CPU time 6156.609375
21:48:38 (21256): 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: 109783892 bytes.
Dumping objects ->
{3850333} normal block at 0x000001EC1EB88230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850322} normal block at 0x000001EC1EB88690, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850311} normal block at 0x000001EC1EB87DD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850300} normal block at 0x000001EC1EB88380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850289} normal block at 0x000001EC1CE052C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850258} normal block at 0x000001EC1EB360B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850247} normal block at 0x000001EC1CE5DA70, 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) : {3850244} normal block at 0x000001EC1CDF9D10, 8 bytes long.
 Data: <  &#216; &#236;   > 00 00 D8 1C EC 01 00 00 
{3849421} normal block at 0x000001EC1CE5DCE0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848656} normal block at 0x000001EC1CDF95E0, 8 bytes long.
 Data: <&#224; &#167; &#236;   > E0 10 A7 1E EC 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001EC1CDF10F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001EC1CDF24B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001EC1CE06740, 16 bytes long.
 Data: < o&#224; &#236;           > 88 6F E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001EC1CE06BA0, 16 bytes long.
 Data: <`o&#224; &#236;           > 60 6F E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001EC1CDFFF00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001EC1CE069C0, 16 bytes long.
 Data: <8o&#224; &#236;           > 38 6F E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001EC1CE06650, 16 bytes long.
 Data: < o&#224; &#236;           > 10 6F E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EC1CE06600, 16 bytes long.
 Data: <&#232;n&#224; &#236;           > E8 6E E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EC1CE063D0, 16 bytes long.
 Data: <&#192;n&#224; &#236;           > C0 6E E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EC1CE05560, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001EC1CE06380, 16 bytes long.
 Data: <x &#224; &#236;           > 78 16 E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EC1CE00320, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001EC1CE06330, 16 bytes long.
 Data: <P &#224; &#236;           > 50 16 E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EC1CE06420, 16 bytes long.
 Data: <( &#224; &#236;           > 28 16 E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EC1CE062E0, 16 bytes long.
 Data: <  &#224; &#236;           > 00 16 E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EC1CE06290, 16 bytes long.
 Data: <&#216; &#224; &#236;           > D8 15 E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EC1CE06240, 16 bytes long.
 Data: <&#176; &#224; &#236;           > B0 15 E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EC1CE066F0, 16 bytes long.
 Data: <  &#224; &#236;           > 88 15 E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EC1CE00380, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001EC1CE06A60, 16 bytes long.
 Data: <` &#224; &#236;           > 60 15 E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EC1CE01560, 320 bytes long.
 Data: <`j&#224; &#236;     &#224; &#236;   > 60 6A E0 1C EC 01 00 00 80 03 E0 1C EC 01 00 00 
{282} normal block at 0x000001EC1CE06560, 16 bytes long.
 Data: <&#160;n&#224; &#236;           > A0 6E E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EC1CE06BF0, 16 bytes long.
 Data: <xn&#224; &#236;           > 78 6E E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EC1CE004A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001EC1CE066A0, 16 bytes long.
 Data: <Pn&#224; &#236;           > 50 6E E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EC1CDFFEA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001EC1CE061F0, 16 bytes long.
 Data: < m&#224; &#236;           > 98 6D E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EC1CE06510, 16 bytes long.
 Data: <pm&#224; &#236;           > 70 6D E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EC1CE06B50, 16 bytes long.
 Data: <Hm&#224; &#236;           > 48 6D E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EC1CE061A0, 16 bytes long.
 Data: < m&#224; &#236;           > 20 6D E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EC1CE06830, 16 bytes long.
 Data: <&#248;l&#224; &#236;           > F8 6C E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EC1CE05E80, 16 bytes long.
 Data: <&#208;l&#224; &#236;           > D0 6C E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EC1CE05FC0, 16 bytes long.
 Data: < T&#224; &#236;           > 10 54 E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EC1CE05410, 40 bytes long.
 Data: <&#192;_&#224; &#236;   &#176;`&#179; &#236;   > C0 5F E0 1C EC 01 00 00 B0 60 B3 1E EC 01 00 00 
{268} normal block at 0x000001EC1CE06150, 16 bytes long.
 Data: <&#176;l&#224; &#236;           > B0 6C E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EC1CE05E30, 16 bytes long.
 Data: < l&#224; &#236;           > 88 6C E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EC1CE006E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001EC1CE05DE0, 16 bytes long.
 Data: <`l&#224; &#236;           > 60 6C E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EC1CE06C60, 992 bytes long.
 Data: <&#224;]&#224; &#236;   &#224; &#224; &#236;   > E0 5D E0 1C EC 01 00 00 E0 06 E0 1C EC 01 00 00 
{100} normal block at 0x000001EC1CE00620, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001EC1CDF9C20, 16 bytes long.
 Data: <0S&#224; &#236;           > 30 53 E0 1C EC 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001EC1CE05330, 40 bytes long.
 Data: < &#156;&#223; &#236;     &#224; &#236;   > 20 9C DF 1C EC 01 00 00 20 06 E0 1C EC 01 00 00 
{77} normal block at 0x000001EC1CDF9860, 16 bytes long.
 Data: < &#234;&#139;&#235;&#247;           > 80 EA 8B EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001EC1CDFA3A0, 16 bytes long.
 Data: <@&#233;&#139;&#235;&#247;           > 40 E9 8B EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001EC1CDF98B0, 16 bytes long.
 Data: <&#248;W &#235;&#247;           > F8 57 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001EC1CDF9B80, 16 bytes long.
 Data: <&#216;W &#235;&#247;           > D8 57 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001EC1CDF9770, 16 bytes long.
 Data: <P  &#235;&#247;           > 50 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001EC1CDF9AE0, 16 bytes long.
 Data: <0  &#235;&#247;           > 30 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EC1CDF9B30, 16 bytes long.
 Data: <&#224;  &#235;&#247;           > E0 02 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EC1CDFA260, 16 bytes long.
 Data: <   &#235;&#247;           > 10 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EC1CDF9F90, 16 bytes long.
 Data: <p  &#235;&#247;           > 70 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EC1CDFA1C0, 16 bytes long.
 Data: < &#192;&#134;&#235;&#247;           > 18 C0 86 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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