Task 38631003

Name MCL1_RE_A29_A26_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND9657_2
Workunit 31579183
Created 25 Apr 2026, 18:25:24 UTC
Sent 25 Apr 2026, 18:25:33 UTC
Report deadline 30 Apr 2026, 18:25:33 UTC
Received 26 Apr 2026, 11:37:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 3 hours 43 min 26 sec
CPU time 3 hours 31 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 529.51 MB
Peak swap size 12.73 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:53:30 (30520): wrapper (7.9.26016): starting
09:53:30 (30520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A26_0.pdb
QB_A29_A26_0.xml
QB_A29_A26.inpcrd
QB_A29_A26_input.yaml
QB_A29_A26.pdb
QB_A29_A26.prmtop
QB_A29_A26_sys.xml
run.bat
run.sh
09:53:31 (30520): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:53:31 (30520): 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:\Boinc\005\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:\Boinc\005\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
13:37:05 (30520): C:/Windows/system32/cmd.exe exited; CPU time 12661.359375
13:37:05 (30520): 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: 402707891 bytes.
Dumping objects ->
{3835542} normal block at 0x000001C11E1C4C30, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835531} normal block at 0x000001C1200A02C0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835520} normal block at 0x000001C12009FFC0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835509} normal block at 0x000001C12009FA80, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835498} normal block at 0x000001C12009F9C0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835467} normal block at 0x000001C11E1C48B0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835456} normal block at 0x000001C11E21AF90, 140 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) : {3835453} normal block at 0x000001C11E1BD900, 8 bytes long.
 Data: <  &#135; &#193;   > 00 00 87 1E C1 01 00 00 
{3834677} normal block at 0x000001C11E21AEC0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001C11E1BD2C0, 8 bytes long.
 Data: < &#217;  &#193;   > 00 D9 06 20 C1 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001C11E1B12A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C11E1B1AD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001C11E1C5F10, 16 bytes long.
 Data: <xe  &#193;           > 78 65 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C11E1C5970, 16 bytes long.
 Data: <Pe  &#193;           > 50 65 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C11E1C0980, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001C11E1C5AB0, 16 bytes long.
 Data: <(e  &#193;           > 28 65 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C11E1C5E70, 16 bytes long.
 Data: < e  &#193;           > 00 65 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C11E1C5920, 16 bytes long.
 Data: <&#216;d  &#193;           > D8 64 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C11E1C5650, 16 bytes long.
 Data: <&#176;d  &#193;           > B0 64 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C11E1C4A00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001C11E1C6000, 16 bytes long.
 Data: < &#237;  &#193;           > 08 ED 1A 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C11E1C0DA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001C11E1C5E20, 16 bytes long.
 Data: <&#224;&#236;  &#193;           > E0 EC 1A 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C11E1C5510, 16 bytes long.
 Data: <&#184;&#236;  &#193;           > B8 EC 1A 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C11E1C5DD0, 16 bytes long.
 Data: < &#236;  &#193;           > 90 EC 1A 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C11E1C5880, 16 bytes long.
 Data: <h&#236;  &#193;           > 68 EC 1A 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C11E1C53D0, 16 bytes long.
 Data: <@&#236;  &#193;           > 40 EC 1A 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C11E1C5290, 16 bytes long.
 Data: < &#236;  &#193;           > 18 EC 1A 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C11E1C0B00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001C11E1C5D80, 16 bytes long.
 Data: <&#240;&#235;  &#193;           > F0 EB 1A 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C11E1AEBF0, 320 bytes long.
 Data: < ]  &#193;       &#193;   > 80 5D 1C 1E C1 01 00 00 00 0B 1C 1E C1 01 00 00 
{270} normal block at 0x000001C11E1C5D30, 16 bytes long.
 Data: < d  &#193;           > 90 64 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C11E1C57E0, 16 bytes long.
 Data: <hd  &#193;           > 68 64 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C11E1C14C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001C11E1C5330, 16 bytes long.
 Data: <@d  &#193;           > 40 64 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C11E1C0C80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001C11E1C5740, 16 bytes long.
 Data: < c  &#193;           > 88 63 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C11E1C5CE0, 16 bytes long.
 Data: <`c  &#193;           > 60 63 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C11E1C58D0, 16 bytes long.
 Data: <8c  &#193;           > 38 63 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C11E1C56F0, 16 bytes long.
 Data: < c  &#193;           > 10 63 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C11E1C5BF0, 16 bytes long.
 Data: <&#232;b  &#193;           > E8 62 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C11E1C5790, 16 bytes long.
 Data: <&#192;b  &#193;           > C0 62 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C11E1C5C90, 16 bytes long.
 Data: <&#240;F  &#193;           > F0 46 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C11E1C46F0, 40 bytes long.
 Data: < \  &#193;   &#176;H  &#193;   > 90 5C 1C 1E C1 01 00 00 B0 48 1C 1E C1 01 00 00 
{256} normal block at 0x000001C11E1C5A10, 16 bytes long.
 Data: <&#160;b  &#193;           > A0 62 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C11E1C5830, 16 bytes long.
 Data: <xb  &#193;           > 78 62 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C11E1C1100, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001C11E1C5EC0, 16 bytes long.
 Data: <Pb  &#193;           > 50 62 1C 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C11E1C6250, 992 bytes long.
 Data: <&#192;^  &#193;       &#193;   > C0 5E 1C 1E C1 01 00 00 00 11 1C 1E C1 01 00 00 
{88} normal block at 0x000001C11E1C1340, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001C11E1BD540, 16 bytes long.
 Data: <&#160;&#227;  &#193;           > A0 E3 1A 1E C1 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001C11E1AE3A0, 40 bytes long.
 Data: <@&#213;  &#193;   @   &#193;   > 40 D5 1B 1E C1 01 00 00 40 13 1C 1E C1 01 00 00 
{65} normal block at 0x000001C11E1BD680, 16 bytes long.
 Data: < &#234;&#215;)&#246;           > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C11E1BDA40, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C11E1BDE50, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C11E1BDDB0, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C11E1BDB80, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C11E1BD090, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C11E1BDB30, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C11E1BD720, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C11E1BD040, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C11E1BD9F0, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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