Task 38627987

Name MCL1_RE_A24_A33_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND3176_2
Workunit 31577631
Created 24 Apr 2026, 14:55:58 UTC
Sent 24 Apr 2026, 14:56:10 UTC
Report deadline 29 Apr 2026, 14:56:10 UTC
Received 24 Apr 2026, 20:50:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630396
Run time 5 hours 34 min 27 sec
CPU time 5 hours 34 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,960.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 771.09 MB
Peak swap size 8.83 GB
Peak disk usage 3.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:20:49 (23944): wrapper (7.9.26016): starting
17:20:49 (23944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A33_0.pdb
QB_A24_A33_0.xml
QB_A24_A33.inpcrd
QB_A24_A33_input.yaml
QB_A24_A33.pdb
QB_A24_A33.prmtop
QB_A24_A33_sys.xml
run.bat
run.sh
17:20:50 (23944): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:20:50 (23944): 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\43\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\43\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
22:49:57 (23944): C:/Windows/system32/cmd.exe exited; CPU time 20067.578125
22:49:57 (23944): 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: 353427385 bytes.
Dumping objects ->
{3835462} normal block at 0x00000256CDEB6190, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835451} normal block at 0x00000256CDEB60B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x00000256CDEB65F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835429} normal block at 0x00000256CDEB6200, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835418} normal block at 0x00000256CDEB6660, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835387} normal block at 0x00000256CFCB7790, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835376} normal block at 0x00000256CFCCE170, 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) : {3835373} normal block at 0x00000256CDEAD570, 8 bytes long.
 Data: <  T&#206;V   > 00 00 54 CE 56 02 00 00 
{3834652} normal block at 0x00000256CFCCE640, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000256CDEADE30, 8 bytes long.
 Data: <&#208;&#214;&#233;&#205;V   > D0 D6 E9 CD 56 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000256CDEA0FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000256CDEA2430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000256CDEB5420, 16 bytes long.
 Data: < ^&#235;&#205;V           > 88 5E EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000256CDEB4B60, 16 bytes long.
 Data: <`^&#235;&#205;V           > 60 5E EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000256CDEB10C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000256CDEB47F0, 16 bytes long.
 Data: <8^&#235;&#205;V           > 38 5E EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000256CDEB5240, 16 bytes long.
 Data: < ^&#235;&#205;V           > 10 5E EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000256CDEB5060, 16 bytes long.
 Data: <&#232;]&#235;&#205;V           > E8 5D EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000256CDEB5100, 16 bytes long.
 Data: <&#192;]&#235;&#205;V           > C0 5D EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000256CDEB6270, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000256CDEB4C00, 16 bytes long.
 Data: <  &#234;&#205;V           > 18 07 EA CD 56 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000256CDEB0BE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000256CDEB4DE0, 16 bytes long.
 Data: <&#240; &#234;&#205;V           > F0 06 EA CD 56 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000256CDEB4B10, 16 bytes long.
 Data: <&#200; &#234;&#205;V           > C8 06 EA CD 56 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000256CDEB4890, 16 bytes long.
 Data: <&#160; &#234;&#205;V           > A0 06 EA CD 56 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000256CDEB4AC0, 16 bytes long.
 Data: <x &#234;&#205;V           > 78 06 EA CD 56 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000256CDEB5560, 16 bytes long.
 Data: <P &#234;&#205;V           > 50 06 EA CD 56 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000256CDEB4A70, 16 bytes long.
 Data: <( &#234;&#205;V           > 28 06 EA CD 56 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000256CDEB0E80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000256CDEB54C0, 16 bytes long.
 Data: <  &#234;&#205;V           > 00 06 EA CD 56 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000256CDEA0600, 320 bytes long.
 Data: <&#192;T&#235;&#205;V     &#235;&#205;V   > C0 54 EB CD 56 02 00 00 80 0E EB CD 56 02 00 00 
{274} normal block at 0x00000256CDEB4F70, 16 bytes long.
 Data: <&#160;]&#235;&#205;V           > A0 5D EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000256CDEB49D0, 16 bytes long.
 Data: <x]&#235;&#205;V           > 78 5D EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000256CDEB0D00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000256CDEB4A20, 16 bytes long.
 Data: <P]&#235;&#205;V           > 50 5D EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000256CDEB1480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000256CDEB56A0, 16 bytes long.
 Data: < \&#235;&#205;V           > 98 5C EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000256CDEB5470, 16 bytes long.
 Data: <p\&#235;&#205;V           > 70 5C EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000256CDEB5290, 16 bytes long.
 Data: <H\&#235;&#205;V           > 48 5C EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000256CDEB53D0, 16 bytes long.
 Data: < \&#235;&#205;V           > 20 5C EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000256CDEB48E0, 16 bytes long.
 Data: <&#248;[&#235;&#205;V           > F8 5B EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000256CDEB4840, 16 bytes long.
 Data: <&#208;[&#235;&#205;V           > D0 5B EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000256CDEB5150, 16 bytes long.
 Data: <&#224;&#192;&#233;&#205;V           > E0 C0 E9 CD 56 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000256CDE9C0E0, 40 bytes long.
 Data: <PQ&#235;&#205;V    w&#203;&#207;V   > 50 51 EB CD 56 02 00 00 90 77 CB CF 56 02 00 00 
{260} normal block at 0x00000256CDEB55B0, 16 bytes long.
 Data: <&#176;[&#235;&#205;V           > B0 5B EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000256CDEB47A0, 16 bytes long.
 Data: < [&#235;&#205;V           > 88 5B EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000256CDEB1540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000256CDEB5650, 16 bytes long.
 Data: <`[&#235;&#205;V           > 60 5B EB CD 56 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000256CDEB5B60, 992 bytes long.
 Data: <PV&#235;&#205;V   @ &#235;&#205;V   > 50 56 EB CD 56 02 00 00 40 15 EB CD 56 02 00 00 
{92} normal block at 0x00000256CDEB16C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000256CDEAD5C0, 16 bytes long.
 Data: <0&#210;&#233;&#205;V           > 30 D2 E9 CD 56 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000256CDE9D230, 40 bytes long.
 Data: <&#192;&#213;&#234;&#205;V   &#192; &#235;&#205;V   > C0 D5 EA CD 56 02 00 00 C0 16 EB CD 56 02 00 00 
{69} normal block at 0x00000256CDEAD020, 16 bytes long.
 Data: < &#234;&#180;@&#246;           > 80 EA B4 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000256CDEAD700, 16 bytes long.
 Data: <@&#233;&#180;@&#246;           > 40 E9 B4 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000256CDEADD90, 16 bytes long.
 Data: <&#248;W&#177;@&#246;           > F8 57 B1 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000256CDEAD160, 16 bytes long.
 Data: <&#216;W&#177;@&#246;           > D8 57 B1 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000256CDEADF70, 16 bytes long.
 Data: <P &#177;@&#246;           > 50 04 B1 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000256CDEAD6B0, 16 bytes long.
 Data: <0 &#177;@&#246;           > 30 04 B1 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000256CDEAD4D0, 16 bytes long.
 Data: <&#224; &#177;@&#246;           > E0 02 B1 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000256CDEADCF0, 16 bytes long.
 Data: <  &#177;@&#246;           > 10 04 B1 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000256CDEADCA0, 16 bytes long.
 Data: <p &#177;@&#246;           > 70 04 B1 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000256CDEAD480, 16 bytes long.
 Data: < &#192;&#175;@&#246;           > 18 C0 AF 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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