Task 38611881

Name MCL1_A26_A08_r0_3-QUICO_ATM_OpenFF_MCL1-3-6-RND0889_1
Workunit 31563719
Created 16 Apr 2026, 0:32:16 UTC
Sent 16 Apr 2026, 0:32:23 UTC
Report deadline 21 Apr 2026, 0:32:23 UTC
Received 16 Apr 2026, 5:12:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 163955
Run time 1 hours 58 min 32 sec
CPU time 1 hours 58 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,720.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 506.61 MB
Peak swap size 8.10 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:15:19 (17476): wrapper (7.9.26016): starting
05:15:19 (17476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
05:15:20 (17476): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:15:20 (17476): 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 'G:\PROGRAM1\BOINC\DATA\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 'G:\PROGRAM1\BOINC\DATA\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
07:12:27 (17476): C:/Windows/system32/cmd.exe exited; CPU time 7112.765625
07:12:27 (17476): 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: 115396949 bytes.
Dumping objects ->
{3835280} normal block at 0x000001D6744FCCB0, 48 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835269} normal block at 0x000001D6744FCFC0, 48 bytes long.
 Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835258} normal block at 0x000001D672735280, 48 bytes long.
 Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C 
{3835247} normal block at 0x000001D672735210, 48 bytes long.
 Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835236} normal block at 0x000001D6727350C0, 48 bytes long.
 Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41 
{3835205} normal block at 0x000001D674549F60, 64 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835194} normal block at 0x000001D67455EB30, 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) : {3835191} normal block at 0x000001D67272D560, 8 bytes long.
 Data: <  &#208;r&#214;   > 00 00 D0 72 D6 01 00 00 
{3834568} normal block at 0x000001D67455EC90, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001D67272DB50, 8 bytes long.
 Data: <&#160;FZt&#214;   > A0 46 5A 74 D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D6727217A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D672721FB0, 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 0x000001D672735B40, 16 bytes long.
 Data: < msr&#214;           > 88 6D 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D672735BE0, 16 bytes long.
 Data: <`msr&#214;           > 60 6D 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D672730570, 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 0x000001D672735FF0, 16 bytes long.
 Data: <8msr&#214;           > 38 6D 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D672735AF0, 16 bytes long.
 Data: < msr&#214;           > 10 6D 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D672735E60, 16 bytes long.
 Data: <&#232;lsr&#214;           > E8 6C 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D6727369A0, 16 bytes long.
 Data: <&#192;lsr&#214;           > C0 6C 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D6727352F0, 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 0x000001D672736270, 16 bytes long.
 Data: < &#245;qr&#214;           > 08 F5 71 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D67272FB50, 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 0x000001D672735D70, 16 bytes long.
 Data: <&#224;&#244;qr&#214;           > E0 F4 71 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D672736770, 16 bytes long.
 Data: <&#184;&#244;qr&#214;           > B8 F4 71 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D672736220, 16 bytes long.
 Data: < &#244;qr&#214;           > 90 F4 71 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D672736720, 16 bytes long.
 Data: <h&#244;qr&#214;           > 68 F4 71 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D6727361D0, 16 bytes long.
 Data: <@&#244;qr&#214;           > 40 F4 71 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D6727366D0, 16 bytes long.
 Data: < &#244;qr&#214;           > 18 F4 71 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D67272F6D0, 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 0x000001D672736950, 16 bytes long.
 Data: <&#240;&#243;qr&#214;           > F0 F3 71 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D67271F3F0, 320 bytes long.
 Data: <Pisr&#214;   &#208;&#246;rr&#214;   > 50 69 73 72 D6 01 00 00 D0 F6 72 72 D6 01 00 00 
{277} normal block at 0x000001D6727368B0, 16 bytes long.
 Data: <&#160;lsr&#214;           > A0 6C 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D6727365E0, 16 bytes long.
 Data: <xlsr&#214;           > 78 6C 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D67272FBB0, 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 0x000001D672736680, 16 bytes long.
 Data: <Plsr&#214;           > 50 6C 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D6727300F0, 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 0x000001D672736180, 16 bytes long.
 Data: < ksr&#214;           > 98 6B 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D672736130, 16 bytes long.
 Data: <pksr&#214;           > 70 6B 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D672736450, 16 bytes long.
 Data: <Hksr&#214;           > 48 6B 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D672736900, 16 bytes long.
 Data: < ksr&#214;           > 20 6B 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D672736860, 16 bytes long.
 Data: <&#248;jsr&#214;           > F8 6A 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D672735AA0, 16 bytes long.
 Data: <&#208;jsr&#214;           > D0 6A 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D6727369F0, 16 bytes long.
 Data: < Osr&#214;           > 00 4F 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D672734F00, 40 bytes long.
 Data: <&#240;isr&#214;   `&#159;Tt&#214;   > F0 69 73 72 D6 01 00 00 60 9F 54 74 D6 01 00 00 
{263} normal block at 0x000001D672735EB0, 16 bytes long.
 Data: <&#176;jsr&#214;           > B0 6A 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D672736540, 16 bytes long.
 Data: < jsr&#214;           > 88 6A 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D6727303F0, 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 0x000001D6727367C0, 16 bytes long.
 Data: <`jsr&#214;           > 60 6A 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D672736A60, 992 bytes long.
 Data: <&#192;gsr&#214;   &#240; sr&#214;   > C0 67 73 72 D6 01 00 00 F0 03 73 72 D6 01 00 00 
{95} normal block at 0x000001D67272FFD0, 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 0x000001D67272DD30, 16 bytes long.
 Data: <0 sr&#214;           > 30 0F 73 72 D6 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001D672730F30, 40 bytes long.
 Data: <0&#221;rr&#214;   &#208;&#255;rr&#214;   > 30 DD 72 72 D6 01 00 00 D0 FF 72 72 D6 01 00 00 
{72} normal block at 0x000001D67272D4C0, 16 bytes long.
 Data: < &#234;&#192;&#181;&#246;           > 80 EA C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D67272D6A0, 16 bytes long.
 Data: <@&#233;&#192;&#181;&#246;           > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D67272DAB0, 16 bytes long.
 Data: <&#248;W&#189;&#181;&#246;           > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D67272D420, 16 bytes long.
 Data: <&#216;W&#189;&#181;&#246;           > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D67272D830, 16 bytes long.
 Data: <P &#189;&#181;&#246;           > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D67272D650, 16 bytes long.
 Data: <0 &#189;&#181;&#246;           > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D67272DA10, 16 bytes long.
 Data: <&#224; &#189;&#181;&#246;           > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D67272DE20, 16 bytes long.
 Data: <  &#189;&#181;&#246;           > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D67272D3D0, 16 bytes long.
 Data: <p &#189;&#181;&#246;           > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D67272D470, 16 bytes long.
 Data: < &#192;&#187;&#181;&#246;           > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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