Task 38610606

Name MCL1_A01_A24_r0_1-QUICO_ATM_OpenFF_MCL1-2-6-RND2980_2
Workunit 31563248
Created 15 Apr 2026, 11:32:07 UTC
Sent 15 Apr 2026, 11:32:15 UTC
Report deadline 20 Apr 2026, 11:32:15 UTC
Received 15 Apr 2026, 15:52:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 1 hours 44 min 13 sec
CPU time 1 hours 40 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,076.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 523.24 MB
Peak swap size 12.85 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:02:05 (22672): wrapper (7.9.26016): starting
09:02:05 (22672): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A24_0.pdb
QB_A01_A24_0.xml
QB_A01_A24.inpcrd
QB_A01_A24_input.yaml
QB_A01_A24.pdb
QB_A01_A24.prmtop
QB_A01_A24_sys.xml
run.bat
run.sh
09:02:06 (22672): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:02:06 (22672): 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\20\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\20\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
10:45:26 (22672): C:/Windows/system32/cmd.exe exited; CPU time 6030.375000
10:45:26 (22672): 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: 122611537 bytes.
Dumping objects ->
{3835495} normal block at 0x000002C0B84757F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x000002C0B84756A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835473} normal block at 0x000002C0B8475710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835462} normal block at 0x000002C0B8475390, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835451} normal block at 0x000002C0B84755C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835420} normal block at 0x000002C0BA0DB0B0, 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) : {3835407} normal block at 0x000002C0B846DB50, 8 bytes long.
 Data: <  >&#184;&#192;   > 00 00 3E B8 C0 02 00 00 
{3833967} normal block at 0x000002C0B846DBA0, 8 bytes long.
 Data: <&#240;LG&#184;&#192;   > F0 4C 47 B8 C0 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002C0B8461540, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002C0B8462160, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002C0B8476200, 16 bytes long.
 Data: <&#200;lG&#184;&#192;           > C8 6C 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002C0B8476110, 16 bytes long.
 Data: <&#160;lG&#184;&#192;           > A0 6C 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002C0B846FEA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002C0B84762A0, 16 bytes long.
 Data: <xlG&#184;&#192;           > 78 6C 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C0B8476070, 16 bytes long.
 Data: <PlG&#184;&#192;           > 50 6C 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C0B8475FD0, 16 bytes long.
 Data: <(lG&#184;&#192;           > 28 6C 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C0B8476340, 16 bytes long.
 Data: < lG&#184;&#192;           > 00 6C 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C0B84752B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002C0B8476750, 16 bytes long.
 Data: <&#232;*F&#184;&#192;           > E8 2A 46 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C0B846FE40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002C0B8475F80, 16 bytes long.
 Data: <&#192;*F&#184;&#192;           > C0 2A 46 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C0B8476160, 16 bytes long.
 Data: < *F&#184;&#192;           > 98 2A 46 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C0B8475EE0, 16 bytes long.
 Data: <p*F&#184;&#192;           > 70 2A 46 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C0B8475C10, 16 bytes long.
 Data: <H*F&#184;&#192;           > 48 2A 46 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C0B8475BC0, 16 bytes long.
 Data: < *F&#184;&#192;           > 20 2A 46 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C0B84766B0, 16 bytes long.
 Data: <&#248;)F&#184;&#192;           > F8 29 46 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C0B8470380, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002C0B8475E90, 16 bytes long.
 Data: <&#208;)F&#184;&#192;           > D0 29 46 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C0B84629D0, 320 bytes long.
 Data: < ^G&#184;&#192;     G&#184;&#192;   > 90 5E 47 B8 C0 02 00 00 80 03 47 B8 C0 02 00 00 
{279} normal block at 0x000002C0B84767F0, 16 bytes long.
 Data: <&#224;kG&#184;&#192;           > E0 6B 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C0B8475D50, 16 bytes long.
 Data: <&#184;kG&#184;&#192;           > B8 6B 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C0B846FD80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002C0B84761B0, 16 bytes long.
 Data: < kG&#184;&#192;           > 90 6B 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C0B846FA20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002C0B8476480, 16 bytes long.
 Data: <&#216;jG&#184;&#192;           > D8 6A 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C0B8476430, 16 bytes long.
 Data: <&#176;jG&#184;&#192;           > B0 6A 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C0B8476020, 16 bytes long.
 Data: < jG&#184;&#192;           > 88 6A 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C0B8475DA0, 16 bytes long.
 Data: <`jG&#184;&#192;           > 60 6A 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C0B8475F30, 16 bytes long.
 Data: <8jG&#184;&#192;           > 38 6A 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C0B84762F0, 16 bytes long.
 Data: < jG&#184;&#192;           > 10 6A 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C0B8476890, 16 bytes long.
 Data: < TG&#184;&#192;           > 00 54 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C0B8475400, 40 bytes long.
 Data: < hG&#184;&#192;   &#176;&#176; &#186;&#192;   > 90 68 47 B8 C0 02 00 00 B0 B0 0D BA C0 02 00 00 
{265} normal block at 0x000002C0B8475E40, 16 bytes long.
 Data: <&#240;iG&#184;&#192;           > F0 69 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C0B8476250, 16 bytes long.
 Data: <&#200;iG&#184;&#192;           > C8 69 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C0B846F840, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002C0B84763E0, 16 bytes long.
 Data: <&#160;iG&#184;&#192;           > A0 69 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C0B84769A0, 992 bytes long.
 Data: <&#224;cG&#184;&#192;   @&#248;F&#184;&#192;   > E0 63 47 B8 C0 02 00 00 40 F8 46 B8 C0 02 00 00 
{97} normal block at 0x000002C0B8470260, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002C0B846D920, 16 bytes long.
 Data: <  G&#184;&#192;           > 80 13 47 B8 C0 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002C0B8471380, 40 bytes long.
 Data: < &#217;F&#184;&#192;   ` G&#184;&#192;   > 20 D9 46 B8 C0 02 00 00 60 02 47 B8 C0 02 00 00 
{74} normal block at 0x000002C0B846DBF0, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002C0B846D5B0, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002C0B846D3D0, 16 bytes long.
 Data: <&#248;W&#254;&#223;&#246;           > F8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002C0B846D8D0, 16 bytes long.
 Data: <&#216;W&#254;&#223;&#246;           > D8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C0B846E230, 16 bytes long.
 Data: <P &#254;&#223;&#246;           > 50 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C0B846D420, 16 bytes long.
 Data: <0 &#254;&#223;&#246;           > 30 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C0B846DE20, 16 bytes long.
 Data: <&#224; &#254;&#223;&#246;           > E0 02 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C0B846E2D0, 16 bytes long.
 Data: <  &#254;&#223;&#246;           > 10 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C0B846DDD0, 16 bytes long.
 Data: <p &#254;&#223;&#246;           > 70 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C0B846DFB0, 16 bytes long.
 Data: < &#192;&#252;&#223;&#246;           > 18 C0 FC DF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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