Task 38629449

Name MCL1_RE_A04_A35_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND5757_0
Workunit 31578916
Created 25 Apr 2026, 4:15:16 UTC
Sent 25 Apr 2026, 4:15:21 UTC
Report deadline 30 Apr 2026, 4:15:21 UTC
Received 25 Apr 2026, 8:04:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 1 hours 37 min 58 sec
CPU time 1 hours 24 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,077.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 530.56 MB
Peak swap size 9.86 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:25:41 (8252): wrapper (7.9.26016): starting
15:25:41 (8252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A35_0.pdb
QB_A04_A35_0.xml
QB_A04_A35.inpcrd
QB_A04_A35_input.yaml
QB_A04_A35.pdb
QB_A04_A35.prmtop
QB_A04_A35_sys.xml
run.bat
run.sh
15:25:42 (8252): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:25:42 (8252): 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
17:02:54 (8252): C:/Windows/system32/cmd.exe exited; CPU time 5061.625000
17:02:54 (8252): 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: 95344641 bytes.
Dumping objects ->
{3835581} normal block at 0x00000209EDC45270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x00000209EDC45580, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x00000209EBAA71A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835548} normal block at 0x00000209EBAA70C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x00000209EBAA6FE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835506} normal block at 0x00000209EDBBC010, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x00000209EDBCE7B0, 100 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) : {3835492} normal block at 0x00000209EBA9F620, 8 bytes long.
 Data: <  &#164; 	   > 00 00 A4 EB 09 02 00 00 
{3834767} normal block at 0x00000209EDBCF110, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x00000209EBA9F260, 8 bytes long.
 Data: <&#192;&#205;&#172; 	   > C0 CD AC EB 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000209EBA92BF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000209EBA941B0, 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 0x00000209EBAA7C50, 16 bytes long.
 Data: <x(&#170; 	           > 78 28 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000209EBAA7930, 16 bytes long.
 Data: <P(&#170; 	           > 50 28 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000209EBAA2E60, 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 0x00000209EBAA8290, 16 bytes long.
 Data: <((&#170; 	           > 28 28 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000209EBAA8510, 16 bytes long.
 Data: < (&#170; 	           > 00 28 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000209EBAA78E0, 16 bytes long.
 Data: <&#216;'&#170; 	           > D8 27 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000209EBAA8240, 16 bytes long.
 Data: <&#176;'&#170; 	           > B0 27 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000209EBAA7130, 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 0x00000209EBAA83D0, 16 bytes long.
 Data: <8 &#169; 	           > 38 0C A9 EB 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000209EBAA3040, 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 0x00000209EBAA8380, 16 bytes long.
 Data: <  &#169; 	           > 10 0C A9 EB 09 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000209EBAA80B0, 16 bytes long.
 Data: <  &#169; 	           > E8 0B A9 EB 09 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000209EBAA7F20, 16 bytes long.
 Data: <&#192; &#169; 	           > C0 0B A9 EB 09 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000209EBAA7F70, 16 bytes long.
 Data: <  &#169; 	           > 98 0B A9 EB 09 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000209EBAA8330, 16 bytes long.
 Data: <p &#169; 	           > 70 0B A9 EB 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000209EBAA8060, 16 bytes long.
 Data: <H &#169; 	           > 48 0B A9 EB 09 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000209EBAA3880, 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 0x00000209EBAA79D0, 16 bytes long.
 Data: <  &#169; 	           > 20 0B A9 EB 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000209EBA90B20, 320 bytes long.
 Data: <&#208;y&#170; 	    8&#170; 	   > D0 79 AA EB 09 02 00 00 80 38 AA EB 09 02 00 00 
{276} normal block at 0x00000209EBAA7B60, 16 bytes long.
 Data: < '&#170; 	           > 90 27 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000209EBAA7B10, 16 bytes long.
 Data: <h'&#170; 	           > 68 27 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000209EBAA2E00, 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 0x00000209EBAA7890, 16 bytes long.
 Data: <@'&#170; 	           > 40 27 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000209EBAA33A0, 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 0x00000209EBAA77A0, 16 bytes long.
 Data: < &&#170; 	           > 88 26 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000209EBAA7660, 16 bytes long.
 Data: <`&&#170; 	           > 60 26 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000209EBAA7840, 16 bytes long.
 Data: <8&&#170; 	           > 38 26 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000209EBAA7E30, 16 bytes long.
 Data: < &&#170; 	           > 10 26 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000209EBAA7D40, 16 bytes long.
 Data: < %&#170; 	           > E8 25 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000209EBAA7A70, 16 bytes long.
 Data: <&#192;%&#170; 	           > C0 25 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000209EBAA7FC0, 16 bytes long.
 Data: <&#208;s&#170; 	           > D0 73 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000209EBAA73D0, 40 bytes long.
 Data: <&#192; &#170; 	    &#192;&#187; 	   > C0 7F AA EB 09 02 00 00 10 C0 BB ED 09 02 00 00 
{262} normal block at 0x00000209EBAA7C00, 16 bytes long.
 Data: < %&#170; 	           > A0 25 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000209EBAA7AC0, 16 bytes long.
 Data: <x%&#170; 	           > 78 25 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000209EBAA3A00, 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 0x00000209EBAA7700, 16 bytes long.
 Data: <P%&#170; 	           > 50 25 AA EB 09 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000209EBAA2550, 992 bytes long.
 Data: < w&#170; 	    :&#170; 	   > 00 77 AA EB 09 02 00 00 00 3A AA EB 09 02 00 00 
{94} normal block at 0x00000209EBAA3940, 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 0x00000209EBA9EF90, 16 bytes long.
 Data: <P&#194;&#168; 	           > 50 C2 A8 EB 09 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000209EBA8C250, 40 bytes long.
 Data: <  &#169; 	   @9&#170; 	   > 90 EF A9 EB 09 02 00 00 40 39 AA EB 09 02 00 00 
{69} normal block at 0x00000209EBA9F4E0, 16 bytes long.
 Data: <  &#213;             > 80 EA D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000209EBA9F8A0, 16 bytes long.
 Data: <@ &#213;             > 40 E9 D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000209EBA9F850, 16 bytes long.
 Data: < W&#210;             > F8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000209EBA9FAD0, 16 bytes long.
 Data: <&#216;W&#210;             > D8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000209EBA9F350, 16 bytes long.
 Data: <P &#210;             > 50 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000209EBA9FDF0, 16 bytes long.
 Data: <0 &#210;             > 30 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000209EBA9F300, 16 bytes long.
 Data: <  &#210;             > E0 02 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000209EBA9FD00, 16 bytes long.
 Data: <  &#210;             > 10 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000209EBA9F2B0, 16 bytes long.
 Data: <p &#210;             > 70 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000209EBA9F6C0, 16 bytes long.
 Data: < &#192;&#208;             > 18 C0 D0 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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