Task 38622945

Name MCL1_A35_A41_r0_5-QUICO_ATM_OpenFF_MCL1-3-6-RND8245_0
Workunit 31573630
Created 21 Apr 2026, 2:17:05 UTC
Sent 21 Apr 2026, 2:17:10 UTC
Report deadline 26 Apr 2026, 2:17:10 UTC
Received 21 Apr 2026, 9:54:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 2 hours 35 min 17 sec
CPU time 2 hours 16 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 530.95 MB
Peak swap size 12.71 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:19:40 (21264): wrapper (7.9.26016): starting
00:19:40 (21264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A41_0.pdb
QB_A35_A41_0.xml
QB_A35_A41.inpcrd
QB_A35_A41_input.yaml
QB_A35_A41.pdb
QB_A35_A41.prmtop
QB_A35_A41_sys.xml
run.bat
run.sh
00:19:42 (21264): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:19:42 (21264): 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\2\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\2\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
02:54:00 (21264): C:/Windows/system32/cmd.exe exited; CPU time 8211.953125
02:54:00 (21264): 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: 120020745 bytes.
Dumping objects ->
{3835316} normal block at 0x000001ED95CD51B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x000001ED95CD5220, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x000001ED95CD5140, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x000001ED95CD5530, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x000001ED95CD56F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x000001ED97A09410, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001ED97A1F020, 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) : {3835227} normal block at 0x000001ED95CCD480, 8 bytes long.
 Data: <  &#202;&#149;&#237;   > 00 00 CA 95 ED 01 00 00 
{3834576} normal block at 0x000001ED97A1E520, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001ED95CCD890, 8 bytes long.
 Data: <@&#216;&#203;&#149;&#237;   > 40 D8 CB 95 ED 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001ED95CC0AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001ED95CC2740, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001ED95CD61F0, 16 bytes long.
 Data: <&#200;k&#205;&#149;&#237;           > C8 6B CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ED95CD6650, 16 bytes long.
 Data: <&#160;k&#205;&#149;&#237;           > A0 6B CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001ED95CD16D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001ED95CD61A0, 16 bytes long.
 Data: <xk&#205;&#149;&#237;           > 78 6B CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ED95CD6420, 16 bytes long.
 Data: <Pk&#205;&#149;&#237;           > 50 6B CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ED95CD6150, 16 bytes long.
 Data: <(k&#205;&#149;&#237;           > 28 6B CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ED95CD5930, 16 bytes long.
 Data: < k&#205;&#149;&#237;           > 00 6B CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ED95CD5300, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001ED95CD5E30, 16 bytes long.
 Data: < &#243;&#203;&#149;&#237;           > 98 F3 CB 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ED95CD1850, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001ED95CD67E0, 16 bytes long.
 Data: <p&#243;&#203;&#149;&#237;           > 70 F3 CB 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ED95CD63D0, 16 bytes long.
 Data: <H&#243;&#203;&#149;&#237;           > 48 F3 CB 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ED95CD6740, 16 bytes long.
 Data: < &#243;&#203;&#149;&#237;           > 20 F3 CB 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ED95CD6560, 16 bytes long.
 Data: <&#248;&#242;&#203;&#149;&#237;           > F8 F2 CB 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ED95CD6010, 16 bytes long.
 Data: <&#208;&#242;&#203;&#149;&#237;           > D0 F2 CB 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ED95CD6380, 16 bytes long.
 Data: <&#168;&#242;&#203;&#149;&#237;           > A8 F2 CB 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ED95CD1070, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001ED95CD59D0, 16 bytes long.
 Data: < &#242;&#203;&#149;&#237;           > 80 F2 CB 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ED95CBF280, 320 bytes long.
 Data: <&#208;Y&#205;&#149;&#237;   p &#205;&#149;&#237;   > D0 59 CD 95 ED 01 00 00 70 10 CD 95 ED 01 00 00 
{275} normal block at 0x000001ED95CD6510, 16 bytes long.
 Data: <&#224;j&#205;&#149;&#237;           > E0 6A CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ED95CD6330, 16 bytes long.
 Data: <&#184;j&#205;&#149;&#237;           > B8 6A CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ED95CD1AF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001ED95CD66F0, 16 bytes long.
 Data: < j&#205;&#149;&#237;           > 90 6A CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ED95CD1970, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001ED95CD65B0, 16 bytes long.
 Data: <&#216;i&#205;&#149;&#237;           > D8 69 CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ED95CD5D90, 16 bytes long.
 Data: <&#176;i&#205;&#149;&#237;           > B0 69 CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ED95CD6100, 16 bytes long.
 Data: < i&#205;&#149;&#237;           > 88 69 CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ED95CD6790, 16 bytes long.
 Data: <`i&#205;&#149;&#237;           > 60 69 CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ED95CD62E0, 16 bytes long.
 Data: <8i&#205;&#149;&#237;           > 38 69 CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ED95CD66A0, 16 bytes long.
 Data: < i&#205;&#149;&#237;           > 10 69 CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ED95CD6060, 16 bytes long.
 Data: <`W&#205;&#149;&#237;           > 60 57 CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ED95CD5760, 40 bytes long.
 Data: <``&#205;&#149;&#237;    &#148;&#160;&#151;&#237;   > 60 60 CD 95 ED 01 00 00 10 94 A0 97 ED 01 00 00 
{261} normal block at 0x000001ED95CD5C00, 16 bytes long.
 Data: <&#240;h&#205;&#149;&#237;           > F0 68 CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001ED95CD5BB0, 16 bytes long.
 Data: <&#200;h&#205;&#149;&#237;           > C8 68 CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001ED95CD1730, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001ED95CD5DE0, 16 bytes long.
 Data: <&#160;h&#205;&#149;&#237;           > A0 68 CD 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001ED95CD68A0, 992 bytes long.
 Data: <&#224;]&#205;&#149;&#237;   0 &#205;&#149;&#237;   > E0 5D CD 95 ED 01 00 00 30 17 CD 95 ED 01 00 00 
{93} normal block at 0x000001ED95CD1670, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001ED95CCD250, 16 bytes long.
 Data: <&#208;&#228;&#203;&#149;&#237;           > D0 E4 CB 95 ED 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001ED95CBE4D0, 40 bytes long.
 Data: <P&#210;&#204;&#149;&#237;   p &#205;&#149;&#237;   > 50 D2 CC 95 ED 01 00 00 70 16 CD 95 ED 01 00 00 
{70} normal block at 0x000001ED95CCD7A0, 16 bytes long.
 Data: < &#234;&#147;&#199;&#246;           > 80 EA 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ED95CCD8E0, 16 bytes long.
 Data: <@&#233;&#147;&#199;&#246;           > 40 E9 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ED95CCD6B0, 16 bytes long.
 Data: <&#248;W &#199;&#246;           > F8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ED95CCD660, 16 bytes long.
 Data: <&#216;W &#199;&#246;           > D8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ED95CCD750, 16 bytes long.
 Data: <P  &#199;&#246;           > 50 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ED95CCD840, 16 bytes long.
 Data: <0  &#199;&#246;           > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ED95CCD430, 16 bytes long.
 Data: <&#224;  &#199;&#246;           > E0 02 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ED95CCDED0, 16 bytes long.
 Data: <   &#199;&#246;           > 10 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ED95CCDF20, 16 bytes long.
 Data: <p  &#199;&#246;           > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001ED95CCDD40, 16 bytes long.
 Data: < &#192;&#142;&#199;&#246;           > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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