Task 38613186

Name MCL1_A15_A23_r0_1-QUICO_ATM_OpenFF_MCL1-4-6-RND4164_0
Workunit 31565708
Created 16 Apr 2026, 16:46:42 UTC
Sent 16 Apr 2026, 16:46:44 UTC
Report deadline 21 Apr 2026, 16:46:44 UTC
Received 17 Apr 2026, 6:13:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 4 hours 51 min 43 sec
CPU time 4 hours 9 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 477.93 MB
Peak swap size 12.59 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:10:50 (10128): wrapper (7.9.26016): starting
20:10:50 (10128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A23_0.pdb
QB_A15_A23_0.xml
QB_A15_A23.inpcrd
QB_A15_A23_input.yaml
QB_A15_A23.pdb
QB_A15_A23.prmtop
QB_A15_A23_sys.xml
run.bat
run.sh
20:10:51 (10128): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:10:51 (10128): 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\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:\ProgramData\BOINC\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
01:01:49 (10128): C:/Windows/system32/cmd.exe exited; CPU time 14966.109375
01:01:49 (10128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 208684317 bytes.
Dumping objects ->
{3835568} normal block at 0x00000209AB1B2E80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x00000209AB1B2F60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x00000209AB1B2940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x00000209AB1B29B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x00000209AB1B2EF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x00000209ACFF3420, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x00000209AB1D9FF0, 235 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) : {3835479} normal block at 0x00000209AB1AD7D0, 8 bytes long.
 Data: <  s&#171;	   > 00 00 73 AB 09 02 00 00 
{3834703} normal block at 0x00000209AB28E980, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000209AB1ACA10, 8 bytes long.
 Data: < &#229;(&#171;	   > 00 E5 28 AB 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000209AB1A1DB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000209AB19E740, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000209AB1B3DD0, 16 bytes long.
 Data: <HL &#171;	           > 48 4C 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000209AB1B3920, 16 bytes long.
 Data: < L &#171;	           > 20 4C 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000209AB1B0D10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000209AB1B41E0, 16 bytes long.
 Data: <&#248;K &#171;	           > F8 4B 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000209AB1B38D0, 16 bytes long.
 Data: <&#208;K &#171;	           > D0 4B 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000209AB1B3790, 16 bytes long.
 Data: <&#168;K &#171;	           > A8 4B 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000209AB1B3E20, 16 bytes long.
 Data: < K &#171;	           > 80 4B 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000209AB19C470, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000209AB1B39C0, 16 bytes long.
 Data: <H&#255; &#171;	           > 48 FF 19 AB 09 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000209AB1B0C50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000209AB1B40F0, 16 bytes long.
 Data: < &#255; &#171;	           > 20 FF 19 AB 09 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000209AB1B40A0, 16 bytes long.
 Data: <&#248;&#254; &#171;	           > F8 FE 19 AB 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000209AB1B36A0, 16 bytes long.
 Data: <&#208;&#254; &#171;	           > D0 FE 19 AB 09 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000209AB1B3880, 16 bytes long.
 Data: <&#168;&#254; &#171;	           > A8 FE 19 AB 09 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000209AB1B3650, 16 bytes long.
 Data: < &#254; &#171;	           > 80 FE 19 AB 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000209AB1B35B0, 16 bytes long.
 Data: <X&#254; &#171;	           > 58 FE 19 AB 09 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000209AB1B0EF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000209AB1B3560, 16 bytes long.
 Data: <0&#254; &#171;	           > 30 FE 19 AB 09 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000209AB19FE30, 320 bytes long.
 Data: <`5 &#171;	   &#240;  &#171;	   > 60 35 1B AB 09 02 00 00 F0 0E 1B AB 09 02 00 00 
{273} normal block at 0x00000209AB1B4050, 16 bytes long.
 Data: <`K &#171;	           > 60 4B 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000209AB1B42D0, 16 bytes long.
 Data: <8K &#171;	           > 38 4B 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000209AB1B04D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000209AB1B4460, 16 bytes long.
 Data: < K &#171;	           > 10 4B 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000209AB1B0290, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000209AB1B4140, 16 bytes long.
 Data: <XJ &#171;	           > 58 4A 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000209AB1B3C40, 16 bytes long.
 Data: <0J &#171;	           > 30 4A 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000209AB1B3830, 16 bytes long.
 Data: < J &#171;	           > 08 4A 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000209AB1B4230, 16 bytes long.
 Data: <&#224;I &#171;	           > E0 49 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000209AB1B43C0, 16 bytes long.
 Data: <&#184;I &#171;	           > B8 49 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000209AB1B4280, 16 bytes long.
 Data: < I &#171;	           > 90 49 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000209AB1B37E0, 16 bytes long.
 Data: < &#225; &#171;	           > 20 E1 19 AB 09 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000209AB19E120, 40 bytes long.
 Data: <&#224;7 &#171;	    4&#255;&#172;	   > E0 37 1B AB 09 02 00 00 20 34 FF AC 09 02 00 00 
{259} normal block at 0x00000209AB1B3A60, 16 bytes long.
 Data: <pI &#171;	           > 70 49 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000209AB1B3740, 16 bytes long.
 Data: <HI &#171;	           > 48 49 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000209AB1B0710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000209AB1B3CE0, 16 bytes long.
 Data: < I &#171;	           > 20 49 1B AB 09 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000209AB1B4920, 992 bytes long.
 Data: <&#224;< &#171;	      &#171;	   > E0 3C 1B AB 09 02 00 00 10 07 1B AB 09 02 00 00 
{91} normal block at 0x00000209AB1B0590, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000209AB1AD000, 16 bytes long.
 Data: < &#174; &#171;	           > 80 AE 19 AB 09 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000209AB19AE80, 40 bytes long.
 Data: < &#208; &#171;	      &#171;	   > 00 D0 1A AB 09 02 00 00 90 05 1B AB 09 02 00 00 
{68} normal block at 0x00000209AB1ACCE0, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000209AB1ACBA0, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000209AB1ACFB0, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000209AB1AD500, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000209AB1AD370, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000209AB1AD2D0, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000209AB1AD140, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000209AB1AD1E0, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000209AB1AD6E0, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000209AB1ACF60, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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