Task 38608745

Name MCL1_A28_A25_r0_2-QUICO_ATM_OpenFF_MCL1-2-6-RND4706_0
Workunit 31561964
Created 14 Apr 2026, 18:12:06 UTC
Sent 14 Apr 2026, 18:12:08 UTC
Report deadline 19 Apr 2026, 18:12:08 UTC
Received 15 Apr 2026, 19:45:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651975
Run time 2 hours 49 min 13 sec
CPU time 2 hours 37 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,685.94 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 531.20 MB
Peak swap size 12.73 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:39:55 (20956): wrapper (7.9.26016): starting
18:39:55 (20956): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A25_0.pdb
QB_A28_A25_0.xml
QB_A28_A25.inpcrd
QB_A28_A25_input.yaml
QB_A28_A25.pdb
QB_A28_A25.prmtop
QB_A28_A25_sys.xml
run.bat
run.sh
18:39:56 (20956): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:39:56 (20956): 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:\Boinc\004\slots\1\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:\Boinc\004\slots\1\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
21:28:32 (20956): C:/Windows/system32/cmd.exe exited; CPU time 9448.453125
21:28:32 (20956): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 339478663 bytes.
Dumping objects ->
{3835553} normal block at 0x000002DE20474BB0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835542} normal block at 0x000002DE2225FDE0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835531} normal block at 0x000002DE2225F540, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835520} normal block at 0x000002DE2225F000, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835509} normal block at 0x000002DE22260500, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835478} normal block at 0x000002DE20474B40, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835467} normal block at 0x000002DE204D96D0, 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) : {3835464} normal block at 0x000002DE2046D090, 8 bytes long.
 Data: <  &#146; &#222;   > 00 00 92 20 DE 02 00 00 
{3834689} normal block at 0x000002DE204D9A10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002DE2046D310, 8 bytes long.
 Data: <@w&"&#222;   > 40 77 26 22 DE 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002DE20461B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002DE2045E980, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002DE20475DC0, 16 bytes long.
 Data: <heG &#222;           > 68 65 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002DE204754B0, 16 bytes long.
 Data: <@eG &#222;           > 40 65 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002DE20470D50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002DE20475460, 16 bytes long.
 Data: < eG &#222;           > 18 65 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002DE20475820, 16 bytes long.
 Data: <&#240;dG &#222;           > F0 64 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002DE204761D0, 16 bytes long.
 Data: <&#200;dG &#222;           > C8 64 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002DE204760E0, 16 bytes long.
 Data: <&#160;dG &#222;           > A0 64 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002DE20474980, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002DE20475FF0, 16 bytes long.
 Data: <&#200; F &#222;           > C8 01 46 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002DE20470CF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002DE20475D70, 16 bytes long.
 Data: <&#160; F &#222;           > A0 01 46 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002DE20475AF0, 16 bytes long.
 Data: <x F &#222;           > 78 01 46 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002DE20475690, 16 bytes long.
 Data: <P F &#222;           > 50 01 46 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002DE20475C80, 16 bytes long.
 Data: <( F &#222;           > 28 01 46 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002DE20475640, 16 bytes long.
 Data: <  F &#222;           > 00 01 46 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002DE20475410, 16 bytes long.
 Data: <&#216; F &#222;           > D8 00 46 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002DE20470AB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002DE20475960, 16 bytes long.
 Data: <&#176; F &#222;           > B0 00 46 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002DE204600B0, 320 bytes long.
 Data: <`YG &#222;   &#176; G &#222;   > 60 59 47 20 DE 02 00 00 B0 0A 47 20 DE 02 00 00 
{276} normal block at 0x000002DE20475FA0, 16 bytes long.
 Data: < dG &#222;           > 80 64 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002DE20475EB0, 16 bytes long.
 Data: <XdG &#222;           > 58 64 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002DE204712F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002DE20476180, 16 bytes long.
 Data: <0dG &#222;           > 30 64 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002DE20471290, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002DE20475C30, 16 bytes long.
 Data: <xcG &#222;           > 78 63 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002DE204755F0, 16 bytes long.
 Data: <PcG &#222;           > 50 63 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002DE20475BE0, 16 bytes long.
 Data: <(cG &#222;           > 28 63 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002DE20476090, 16 bytes long.
 Data: < cG &#222;           > 00 63 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002DE20475870, 16 bytes long.
 Data: <&#216;bG &#222;           > D8 62 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002DE20475910, 16 bytes long.
 Data: <&#176;bG &#222;           > B0 62 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002DE20475F50, 16 bytes long.
 Data: <&#192;GG &#222;           > C0 47 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002DE204747C0, 40 bytes long.
 Data: <P_G &#222;   @KG &#222;   > 50 5F 47 20 DE 02 00 00 40 4B 47 20 DE 02 00 00 
{262} normal block at 0x000002DE204753C0, 16 bytes long.
 Data: < bG &#222;           > 90 62 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002DE20475370, 16 bytes long.
 Data: <hbG &#222;           > 68 62 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002DE204714D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002DE204759B0, 16 bytes long.
 Data: <@bG &#222;           > 40 62 47 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002DE20476240, 992 bytes long.
 Data: <&#176;YG &#222;   &#208; G &#222;   > B0 59 47 20 DE 02 00 00 D0 14 47 20 DE 02 00 00 
{94} normal block at 0x000002DE20471410, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002DE2046D360, 16 bytes long.
 Data: <&#160;&#227;E &#222;           > A0 E3 45 20 DE 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002DE2045E3A0, 40 bytes long.
 Data: <`&#211;F &#222;     G &#222;   > 60 D3 46 20 DE 02 00 00 10 14 47 20 DE 02 00 00 
{71} normal block at 0x000002DE2046DC70, 16 bytes long.
 Data: < &#234;&#236; &#247;           > 80 EA EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002DE2046D270, 16 bytes long.
 Data: <@&#233;&#236; &#247;           > 40 E9 EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002DE2046DB30, 16 bytes long.
 Data: <&#248;W&#233; &#247;           > F8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002DE2046DAE0, 16 bytes long.
 Data: <&#216;W&#233; &#247;           > D8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002DE2046D9A0, 16 bytes long.
 Data: <P &#233; &#247;           > 50 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002DE2046DC20, 16 bytes long.
 Data: <0 &#233; &#247;           > 30 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002DE2046D540, 16 bytes long.
 Data: <&#224; &#233; &#247;           > E0 02 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002DE2046DBD0, 16 bytes long.
 Data: <  &#233; &#247;           > 10 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002DE2046D680, 16 bytes long.
 Data: <p &#233; &#247;           > 70 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002DE2046D220, 16 bytes long.
 Data: < &#192;&#231; &#247;           > 18 C0 E7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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