Task 38610614

Name MCL1_A37_A11_r0_5-QUICO_ATM_OpenFF_MCL1-2-6-RND6995_1
Workunit 31563472
Created 15 Apr 2026, 11:36:12 UTC
Sent 15 Apr 2026, 11:36:19 UTC
Report deadline 20 Apr 2026, 11:36:19 UTC
Received 16 Apr 2026, 5:27:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630876
Run time 2 hours 42 min 49 sec
CPU time 2 hours 31 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,378.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 472.02 MB
Peak swap size 6.58 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:37:02 (16556): wrapper (7.9.26016): starting
07:37:02 (16556): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A11_0.pdb
QB_A37_A11_0.xml
QB_A37_A11.inpcrd
QB_A37_A11_input.yaml
QB_A37_A11.pdb
QB_A37_A11.prmtop
QB_A37_A11_sys.xml
run.bat
run.sh
07:37:03 (16556): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:37:03 (16556): 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) : {3835189} normal block at 0x000001F5153D8E10, 8 bytes long.
 Data: <        > 00 00 DC 16 F5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001F5153BD720, 1080 bytes long.
 Data: <Ta      H       > 54 61 00 00 CD CD CD CD 48 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F5153C09D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:02:02 (20324): wrapper (7.9.26016): starting
00:02:02 (20324): 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
01:26:55 (20324): C:/Windows/system32/cmd.exe exited; CPU time 4648.250000
01:26:55 (20324): 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: 76828214 bytes.
Dumping objects ->
{3849960} normal block at 0x000001C5700C38D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849949} normal block at 0x000001C5700C3E10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849938} normal block at 0x000001C56E239F70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849927} normal block at 0x000001C56E239F00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849916} normal block at 0x000001C56E23A130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849885} normal block at 0x000001C5700B0080, 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) : {3849872} normal block at 0x000001C56E239900, 8 bytes long.
 Data: <  &#211;o&#197;   > 00 00 D3 6F C5 01 00 00 
{3848646} normal block at 0x000001C56E238E60, 8 bytes long.
 Data: < &#215;!n&#197;   > 20 D7 21 6E C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C56E220D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C56E2219C0, 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 0x000001C56E2392C0, 16 bytes long.
 Data: < &#168;#n&#197;           > 88 A8 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C56E2395E0, 16 bytes long.
 Data: <`&#168;#n&#197;           > 60 A8 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C56E234250, 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 0x000001C56E238E10, 16 bytes long.
 Data: <8&#168;#n&#197;           > 38 A8 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C56E239770, 16 bytes long.
 Data: < &#168;#n&#197;           > 10 A8 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C56E239270, 16 bytes long.
 Data: <&#232;&#167;#n&#197;           > E8 A7 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C56E238DC0, 16 bytes long.
 Data: <&#192;&#167;#n&#197;           > C0 A7 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C56E23A1A0, 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 0x000001C56E239220, 16 bytes long.
 Data: <&#248;>#n&#197;           > F8 3E 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C56E234850, 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 0x000001C56E2391D0, 16 bytes long.
 Data: <&#208;>#n&#197;           > D0 3E 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C56E239180, 16 bytes long.
 Data: <&#168;>#n&#197;           > A8 3E 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C56E238D70, 16 bytes long.
 Data: < >#n&#197;           > 80 3E 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C56E2394A0, 16 bytes long.
 Data: <X>#n&#197;           > 58 3E 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C56E238D20, 16 bytes long.
 Data: <0>#n&#197;           > 30 3E 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C56E239720, 16 bytes long.
 Data: < >#n&#197;           > 08 3E 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C56E2341F0, 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 0x000001C56E2399F0, 16 bytes long.
 Data: <&#224;=#n&#197;           > E0 3D 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C56E233DE0, 320 bytes long.
 Data: <&#240; #n&#197;   &#240;A#n&#197;   > F0 99 23 6E C5 01 00 00 F0 41 23 6E C5 01 00 00 
{277} normal block at 0x000001C56E239AE0, 16 bytes long.
 Data: <&#160;&#167;#n&#197;           > A0 A7 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C56E2390E0, 16 bytes long.
 Data: <x&#167;#n&#197;           > 78 A7 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C56E2347F0, 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 0x000001C56E239400, 16 bytes long.
 Data: <P&#167;#n&#197;           > 50 A7 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C56E235030, 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 0x000001C56E239B30, 16 bytes long.
 Data: < &#166;#n&#197;           > 98 A6 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C56E239810, 16 bytes long.
 Data: <p&#166;#n&#197;           > 70 A6 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C56E2396D0, 16 bytes long.
 Data: <H&#166;#n&#197;           > 48 A6 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C56E239590, 16 bytes long.
 Data: < &#166;#n&#197;           > 20 A6 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C56E239040, 16 bytes long.
 Data: <&#248;&#165;#n&#197;           > F8 A5 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C56E239A90, 16 bytes long.
 Data: <&#208;&#165;#n&#197;           > D0 A5 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C56E238CD0, 16 bytes long.
 Data: <&#208;&#156;#n&#197;           > D0 9C 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C56E239CD0, 40 bytes long.
 Data: <&#208;&#140;#n&#197;      p&#197;   > D0 8C 23 6E C5 01 00 00 80 00 0B 70 C5 01 00 00 
{263} normal block at 0x000001C56E239A40, 16 bytes long.
 Data: <&#176;&#165;#n&#197;           > B0 A5 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C56E2393B0, 16 bytes long.
 Data: < &#165;#n&#197;           > 88 A5 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C56E234C10, 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 0x000001C56E2398B0, 16 bytes long.
 Data: <`&#165;#n&#197;           > 60 A5 23 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C56E23A560, 992 bytes long.
 Data: <&#176; #n&#197;    L#n&#197;   > B0 98 23 6E C5 01 00 00 10 4C 23 6E C5 01 00 00 
{95} normal block at 0x000001C56E234A90, 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 0x000001C56E239630, 16 bytes long.
 Data: <`("n&#197;           > 60 28 22 6E C5 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001C56E222860, 40 bytes long.
 Data: <0&#150;#n&#197;    J#n&#197;   > 30 96 23 6E C5 01 00 00 90 4A 23 6E C5 01 00 00 
{72} normal block at 0x000001C56E22D8F0, 16 bytes long.
 Data: < &#234;&#194;&#244;&#247;           > 80 EA C2 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C56E22D8A0, 16 bytes long.
 Data: <@&#233;&#194;&#244;&#247;           > 40 E9 C2 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C56E22D800, 16 bytes long.
 Data: <&#248;W&#191;&#244;&#247;           > F8 57 BF F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C56E22D7B0, 16 bytes long.
 Data: <&#216;W&#191;&#244;&#247;           > D8 57 BF F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C56E22D620, 16 bytes long.
 Data: <P &#191;&#244;&#247;           > 50 04 BF F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C56E22D990, 16 bytes long.
 Data: <0 &#191;&#244;&#247;           > 30 04 BF F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C56E22DD50, 16 bytes long.
 Data: <&#224; &#191;&#244;&#247;           > E0 02 BF F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C56E22D710, 16 bytes long.
 Data: <  &#191;&#244;&#247;           > 10 04 BF F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C56E22D580, 16 bytes long.
 Data: <p &#191;&#244;&#247;           > 70 04 BF F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C56E22D6C0, 16 bytes long.
 Data: < &#192;&#189;&#244;&#247;           > 18 C0 BD F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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