Task 38630729

Name MCL1_RE_A34_A29_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-5-6-RND4921_2
Workunit 31579256
Created 25 Apr 2026, 15:50:56 UTC
Sent 25 Apr 2026, 15:51:10 UTC
Report deadline 30 Apr 2026, 15:51:10 UTC
Received 25 Apr 2026, 17:34:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 1 hours 41 min 12 sec
CPU time 1 hours 41 min 10 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 524.93 MB
Peak swap size 9.85 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:52:25 (1888): wrapper (7.9.26016): starting
00:52:25 (1888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A29_0.pdb
QB_A34_A29_0.xml
QB_A34_A29.inpcrd
QB_A34_A29_input.yaml
QB_A34_A29.pdb
QB_A34_A29.prmtop
QB_A34_A29_sys.xml
run.bat
run.sh
00:52:26 (1888): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:52:26 (1888): 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
02:32:55 (1888): C:/Windows/system32/cmd.exe exited; CPU time 6070.015625
02:32:55 (1888): 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: 95933991 bytes.
Dumping objects ->
{3835581} normal block at 0x0000016D84DE9B90, 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 0x0000016D84DE9F10, 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 0x0000016D84DC53C0, 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 0x0000016D84DC5270, 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 0x0000016D84DC5350, 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 0x0000016D86D69380, 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 0x0000016D86D7C6A0, 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 0x0000016D84DBD5B0, 8 bytes long.
 Data: <  &#213; m   > 00 00 D5 84 6D 01 00 00 
{3834767} normal block at 0x0000016D86D7C240, 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 0x0000016D84DBD830, 8 bytes long.
 Data: <`J&#223; m   > 60 4A DF 86 6D 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000016D84DB2590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016D84DAF780, 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 0x0000016D84DC5F00, 16 bytes long.
 Data: <xi&#220; m           > 78 69 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016D84DC5780, 16 bytes long.
 Data: <Pi&#220; m           > 50 69 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016D84DC13B0, 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 0x0000016D84DC5CD0, 16 bytes long.
 Data: <(i&#220; m           > 28 69 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016D84DC6540, 16 bytes long.
 Data: < i&#220; m           > 00 69 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016D84DC5AA0, 16 bytes long.
 Data: <&#216;h&#220; m           > D8 68 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016D84DC58C0, 16 bytes long.
 Data: <&#176;h&#220; m           > B0 68 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016D84DC4F60, 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 0x0000016D84DC64F0, 16 bytes long.
 Data: <  &#219; m           > 98 16 DB 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016D84DC12F0, 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 0x0000016D84DC6090, 16 bytes long.
 Data: <p &#219; m           > 70 16 DB 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016D84DC5F50, 16 bytes long.
 Data: <H &#219; m           > 48 16 DB 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016D84DC5690, 16 bytes long.
 Data: <  &#219; m           > 20 16 DB 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016D84DC6400, 16 bytes long.
 Data: <  &#219; m           > F8 15 DB 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016D84DC5910, 16 bytes long.
 Data: <&#208; &#219; m           > D0 15 DB 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016D84DC6360, 16 bytes long.
 Data: <&#168; &#219; m           > A8 15 DB 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016D84DC18F0, 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 0x0000016D84DC56E0, 16 bytes long.
 Data: <  &#219; m           > 80 15 DB 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016D84DB1580, 320 bytes long.
 Data: < V&#220; m     &#220; m   > E0 56 DC 84 6D 01 00 00 F0 18 DC 84 6D 01 00 00 
{276} normal block at 0x0000016D84DC5B90, 16 bytes long.
 Data: < h&#220; m           > 90 68 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016D84DC6310, 16 bytes long.
 Data: <hh&#220; m           > 68 68 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016D84DC1350, 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 0x0000016D84DC5A00, 16 bytes long.
 Data: <@h&#220; m           > 40 68 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016D84DC0FF0, 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 0x0000016D84DC5C80, 16 bytes long.
 Data: < g&#220; m           > 88 67 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016D84DC64A0, 16 bytes long.
 Data: <`g&#220; m           > 60 67 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016D84DC6270, 16 bytes long.
 Data: <8g&#220; m           > 38 67 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016D84DC6450, 16 bytes long.
 Data: < g&#220; m           > 10 67 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016D84DC5BE0, 16 bytes long.
 Data: < f&#220; m           > E8 66 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016D84DC57D0, 16 bytes long.
 Data: <&#192;f&#220; m           > C0 66 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016D84DC5730, 16 bytes long.
 Data: < U&#220; m           > 10 55 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016D84DC5510, 40 bytes long.
 Data: <0W&#220; m     &#214; m   > 30 57 DC 84 6D 01 00 00 80 93 D6 86 6D 01 00 00 
{262} normal block at 0x0000016D84DC6040, 16 bytes long.
 Data: < f&#220; m           > A0 66 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016D84DC63B0, 16 bytes long.
 Data: <xf&#220; m           > 78 66 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016D84DC1770, 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 0x0000016D84DC59B0, 16 bytes long.
 Data: <Pf&#220; m           > 50 66 DC 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016D84DC6650, 992 bytes long.
 Data: <&#176;Y&#220; m   p &#220; m   > B0 59 DC 84 6D 01 00 00 70 17 DC 84 6D 01 00 00 
{94} normal block at 0x0000016D84DC11D0, 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 0x0000016D84DBD150, 16 bytes long.
 Data: <  &#218; m           > 10 E1 DA 84 6D 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000016D84DAE110, 40 bytes long.
 Data: <P&#209;&#219; m   &#208; &#220; m   > 50 D1 DB 84 6D 01 00 00 D0 11 DC 84 6D 01 00 00 
{69} normal block at 0x0000016D84DBD7E0, 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 0x0000016D84DBDA60, 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 0x0000016D84DBD060, 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 0x0000016D84DBD790, 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 0x0000016D84DBD6A0, 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 0x0000016D84DBD920, 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 0x0000016D84DBD740, 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 0x0000016D84DBD010, 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 0x0000016D84DBD880, 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 0x0000016D84DBD650, 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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