Task 38626585

Name MCL1_RE_A29_A11_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND1290_0
Workunit 31576680
Created 24 Apr 2026, 9:20:08 UTC
Sent 24 Apr 2026, 9:24:20 UTC
Report deadline 29 Apr 2026, 9:24:20 UTC
Received 24 Apr 2026, 16:02:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 163955
Run time 2 hours 30 min
CPU time 2 hours 17 min 54 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 505.36 MB
Peak swap size 8.11 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:32:37 (29232): wrapper (7.9.26016): starting
15:32:37 (29232): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A11_0.pdb
QB_A29_A11_0.xml
QB_A29_A11.inpcrd
QB_A29_A11_input.yaml
QB_A29_A11.pdb
QB_A29_A11.prmtop
QB_A29_A11_sys.xml
run.bat
run.sh
15:32:38 (29232): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:32:38 (29232): 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
18:02:07 (29232): C:/Windows/system32/cmd.exe exited; CPU time 8274.171875
18:02:07 (29232): 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: 153625545 bytes.
Dumping objects ->
{3835280} normal block at 0x0000020905DED7A0, 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 0x0000020905DECBD0, 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 0x00000209040A5520, 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 0x00000209040A52F0, 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 0x00000209040A5670, 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 0x0000020905E377E0, 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 0x0000020905E4F000, 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 0x000002090409DFA0, 8 bytes long.
 Data: <  J 	   > 00 00 4A 04 09 02 00 00 
{3834568} normal block at 0x0000020905E4E870, 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 0x000002090409DB90, 8 bytes long.
 Data: < E&#236; 	   > 80 45 EC 05 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020904091790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000209040929C0, 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 0x00000209040A6760, 16 bytes long.
 Data: <hn  	           > 68 6E 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000209040A6710, 16 bytes long.
 Data: <@n  	           > 40 6E 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002090409F810, 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 0x00000209040A5BD0, 16 bytes long.
 Data: < n  	           > 18 6E 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000209040A6170, 16 bytes long.
 Data: <&#240;m  	           > F0 6D 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000209040A6080, 16 bytes long.
 Data: <&#200;m  	           > C8 6D 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000209040A68A0, 16 bytes long.
 Data: <&#160;m  	           > A0 6D 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000209040A5050, 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 0x00000209040A6670, 16 bytes long.
 Data: <&#248;&#244;  	           > F8 F4 08 04 09 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000209040A05F0, 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 0x00000209040A6030, 16 bytes long.
 Data: <&#208;&#244;  	           > D0 F4 08 04 09 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000209040A62B0, 16 bytes long.
 Data: <&#168;&#244;  	           > A8 F4 08 04 09 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000209040A69E0, 16 bytes long.
 Data: < &#244;  	           > 80 F4 08 04 09 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000209040A5FE0, 16 bytes long.
 Data: <X&#244;  	           > 58 F4 08 04 09 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000209040A5D10, 16 bytes long.
 Data: <0&#244;  	           > 30 F4 08 04 09 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000209040A6620, 16 bytes long.
 Data: < &#244;  	           > 08 F4 08 04 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000209040A04D0, 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 0x00000209040A6120, 16 bytes long.
 Data: <&#224;&#243;  	           > E0 F3 08 04 09 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002090408F3E0, 320 bytes long.
 Data: < a  	   &#208;   	   > 20 61 0A 04 09 02 00 00 D0 04 0A 04 09 02 00 00 
{277} normal block at 0x00000209040A5DB0, 16 bytes long.
 Data: < m  	           > 80 6D 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000209040A6440, 16 bytes long.
 Data: <Xm  	           > 58 6D 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000209040A0650, 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 0x00000209040A6940, 16 bytes long.
 Data: <0m  	           > 30 6D 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002090409F870, 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 0x00000209040A65D0, 16 bytes long.
 Data: <xl  	           > 78 6C 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000209040A5B80, 16 bytes long.
 Data: <Pl  	           > 50 6C 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000209040A6850, 16 bytes long.
 Data: <(l  	           > 28 6C 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000209040A6300, 16 bytes long.
 Data: < l  	           > 00 6C 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000209040A60D0, 16 bytes long.
 Data: <&#216;k  	           > D8 6B 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000209040A6A30, 16 bytes long.
 Data: <&#176;k  	           > B0 6B 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000209040A6990, 16 bytes long.
 Data: <&#160;Q  	           > A0 51 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000209040A51A0, 40 bytes long.
 Data: < i  	   &#224;w&#227; 	   > 90 69 0A 04 09 02 00 00 E0 77 E3 05 09 02 00 00 
{263} normal block at 0x00000209040A66C0, 16 bytes long.
 Data: < k  	           > 90 6B 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000209040A6260, 16 bytes long.
 Data: <hk  	           > 68 6B 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000209040A0530, 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 0x00000209040A5F90, 16 bytes long.
 Data: <@k  	           > 40 6B 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000209040A6B40, 992 bytes long.
 Data: < _  	   0   	   > 90 5F 0A 04 09 02 00 00 30 05 0A 04 09 02 00 00 
{95} normal block at 0x00000209040A0470, 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 0x000002090409D690, 16 bytes long.
 Data: <    	           > 10 10 0A 04 09 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000209040A1010, 40 bytes long.
 Data: < &#214;	 	   p   	   > 90 D6 09 04 09 02 00 00 70 04 0A 04 09 02 00 00 
{72} normal block at 0x000002090409D8C0, 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 0x000002090409DC30, 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 0x000002090409DB40, 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 0x000002090409D6E0, 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 0x000002090409D5F0, 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 0x000002090409D5A0, 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 0x000002090409DAA0, 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 0x000002090409E3B0, 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 0x000002090409E130, 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 0x000002090409DE10, 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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