Task 38628964

Name MCL1_RE_A34_A08_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND7068_0
Workunit 31578525
Created 24 Apr 2026, 23:46:40 UTC
Sent 24 Apr 2026, 23:46:50 UTC
Report deadline 29 Apr 2026, 23:46:50 UTC
Received 25 Apr 2026, 4:42:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 2 hours 7 min 9 sec
CPU time 1 hours 51 min 43 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 534.68 MB
Peak swap size 9.73 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:34:21 (19772): wrapper (7.9.26016): starting
11:34:21 (19772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A08_0.pdb
QB_A34_A08_0.xml
QB_A34_A08.inpcrd
QB_A34_A08_input.yaml
QB_A34_A08.pdb
QB_A34_A08.prmtop
QB_A34_A08_sys.xml
run.bat
run.sh
11:34:22 (19772): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:34:22 (19772): 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\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 'C:\ProgramData\BOINC\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
13:40:50 (19772): C:/Windows/system32/cmd.exe exited; CPU time 6703.484375
13:40:50 (19772): 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: 124336097 bytes.
Dumping objects ->
{3835581} normal block at 0x000001B53E357AC0, 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 0x000001B53E357A50, 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 0x000001B53C254FC0, 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 0x000001B53C255500, 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 0x000001B53C255420, 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 0x000001B53E367380, 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 0x000001B53E37C000, 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 0x000001B53C24E070, 8 bytes long.
 Data: <   <&#181;   > 00 00 1F 3C B5 01 00 00 
{3834767} normal block at 0x000001B53E37B880, 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 0x000001B53C24D7B0, 8 bytes long.
 Data: <&#176;&#216;#<&#181;   > B0 D8 23 3C B5 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B53C241700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B53C241CD0, 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 0x000001B53C255DE0, 16 bytes long.
 Data: <Hn%<&#181;           > 48 6E 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B53C2561F0, 16 bytes long.
 Data: < n%<&#181;           > 20 6E 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B53C251060, 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 0x000001B53C2566A0, 16 bytes long.
 Data: < m%<&#181;           > F8 6D 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B53C256650, 16 bytes long.
 Data: <&#208;m%<&#181;           > D0 6D 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B53C256470, 16 bytes long.
 Data: <&#168;m%<&#181;           > A8 6D 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B53C255C00, 16 bytes long.
 Data: < m%<&#181;           > 80 6D 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B53C255260, 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 0x000001B53C255BB0, 16 bytes long.
 Data: <H	$<&#181;           > 48 09 24 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B53C251840, 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 0x000001B53C255E80, 16 bytes long.
 Data: < 	$<&#181;           > 20 09 24 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B53C255FC0, 16 bytes long.
 Data: <  $<&#181;           > F8 08 24 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B53C255CF0, 16 bytes long.
 Data: <&#208; $<&#181;           > D0 08 24 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B53C256560, 16 bytes long.
 Data: <&#168; $<&#181;           > A8 08 24 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B53C255CA0, 16 bytes long.
 Data: <  $<&#181;           > 80 08 24 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B53C2565B0, 16 bytes long.
 Data: <X $<&#181;           > 58 08 24 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B53C251660, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x000001B53C256290, 16 bytes long.
 Data: <0 $<&#181;           > 30 08 24 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B53C240830, 320 bytes long.
 Data: < b%<&#181;   ` %<&#181;   > 90 62 25 3C B5 01 00 00 60 16 25 3C B5 01 00 00 
{276} normal block at 0x000001B53C255B60, 16 bytes long.
 Data: <`m%<&#181;           > 60 6D 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B53C256AB0, 16 bytes long.
 Data: <8m%<&#181;           > 38 6D 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B53C2511E0, 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 0x000001B53C255C50, 16 bytes long.
 Data: < m%<&#181;           > 10 6D 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B53C250FA0, 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 0x000001B53C256510, 16 bytes long.
 Data: <Xl%<&#181;           > 58 6C 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B53C2566F0, 16 bytes long.
 Data: <0l%<&#181;           > 30 6C 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B53C256A60, 16 bytes long.
 Data: < l%<&#181;           > 08 6C 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B53C256420, 16 bytes long.
 Data: < k%<&#181;           > E0 6B 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B53C2564C0, 16 bytes long.
 Data: <&#184;k%<&#181;           > B8 6B 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B53C2563D0, 16 bytes long.
 Data: < k%<&#181;           > 90 6B 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B53C256150, 16 bytes long.
 Data: < Q%<&#181;           > F0 51 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B53C2551F0, 40 bytes long.
 Data: <Pa%<&#181;    s6>&#181;   > 50 61 25 3C B5 01 00 00 80 73 36 3E B5 01 00 00 
{262} normal block at 0x000001B53C256060, 16 bytes long.
 Data: <pk%<&#181;           > 70 6B 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B53C256600, 16 bytes long.
 Data: <Hk%<&#181;           > 48 6B 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B53C251420, 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 0x000001B53C256A10, 16 bytes long.
 Data: < k%<&#181;           > 20 6B 25 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B53C256B20, 992 bytes long.
 Data: < j%<&#181;     %<&#181;   > 10 6A 25 3C B5 01 00 00 20 14 25 3C B5 01 00 00 
{94} normal block at 0x000001B53C2510C0, 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 0x000001B53C24DE40, 16 bytes long.
 Data: <&#208; #<&#181;           > D0 E4 23 3C B5 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001B53C23E4D0, 40 bytes long.
 Data: <@&#222;$<&#181;   &#192; %<&#181;   > 40 DE 24 3C B5 01 00 00 C0 10 25 3C B5 01 00 00 
{69} normal block at 0x000001B53C24D710, 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 0x000001B53C24D490, 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 0x000001B53C24DB20, 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 0x000001B53C24D620, 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 0x000001B53C24DD50, 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 0x000001B53C24E2A0, 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 0x000001B53C24DAD0, 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 0x000001B53C24DC60, 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 0x000001B53C24DB70, 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 0x000001B53C24D9E0, 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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