Task 38607046

Name MCL1_A35_A06_r0_4-QUICO_ATM_OpenFF_MCL1-0-6-RND2727_2
Workunit 31560528
Created 14 Apr 2026, 8:34:22 UTC
Sent 14 Apr 2026, 8:34:28 UTC
Report deadline 19 Apr 2026, 8:34:28 UTC
Received 14 Apr 2026, 11:43:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628937
Run time 2 hours 43 min 6 sec
CPU time 2 hours 26 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,303.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.00 MB
Peak swap size 6.48 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:01:05 (2368): wrapper (7.9.26016): starting
10:01:05 (2368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A06_0.pdb
QB_A35_A06_0.xml
QB_A35_A06.inpcrd
QB_A35_A06_input.yaml
QB_A35_A06.pdb
QB_A35_A06.prmtop
QB_A35_A06_sys.xml
run.bat
run.sh
10:01:06 (2368): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:01:06 (2368): 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
12:43:04 (2368): C:/Windows/system32/cmd.exe exited; CPU time 8816.812500
12:43:04 (2368): 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: 135591449 bytes.
Dumping objects ->
{3835306} normal block at 0x000001C425808230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x000001C423AB4790, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x000001C423AB46B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x000001C423AB4640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001C423AB45D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x000001C42581A1C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001C42582DEB0, 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) : {3835217} normal block at 0x000001C423AAD480, 8 bytes long.
 Data: <  &#241;#&#196;   > 00 00 F1 23 C4 01 00 00 
{3834571} normal block at 0x000001C42582E010, 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 0x000001C423AAD660, 8 bytes long.
 Data: <&#208;&#213;&#169;#&#196;   > D0 D5 A9 23 C4 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C423AA0D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C423AA2060, 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 0x000001C423AB60E0, 16 bytes long.
 Data: <&#200;d&#171;#&#196;           > C8 64 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C423AB6130, 16 bytes long.
 Data: <&#160;d&#171;#&#196;           > A0 64 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C423AB0F90, 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 0x000001C423AB6090, 16 bytes long.
 Data: <xd&#171;#&#196;           > 78 64 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C423AB5780, 16 bytes long.
 Data: <Pd&#171;#&#196;           > 50 64 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C423AB5410, 16 bytes long.
 Data: <(d&#171;#&#196;           > 28 64 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C423AB5320, 16 bytes long.
 Data: < d&#171;#&#196;           > 00 64 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C423AB4800, 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 0x000001C423AB5500, 16 bytes long.
 Data: <8&#241;&#169;#&#196;           > 38 F1 A9 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C423AB1230, 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 0x000001C423AB5E10, 16 bytes long.
 Data: < &#241;&#169;#&#196;           > 10 F1 A9 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C423AB55F0, 16 bytes long.
 Data: <&#232;&#240;&#169;#&#196;           > E8 F0 A9 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C423AB5550, 16 bytes long.
 Data: <&#192;&#240;&#169;#&#196;           > C0 F0 A9 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C423AB53C0, 16 bytes long.
 Data: < &#240;&#169;#&#196;           > 98 F0 A9 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C423AB5EB0, 16 bytes long.
 Data: <p&#240;&#169;#&#196;           > 70 F0 A9 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C423AB54B0, 16 bytes long.
 Data: <H&#240;&#169;#&#196;           > 48 F0 A9 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C423AB0CF0, 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 0x000001C423AB5F50, 16 bytes long.
 Data: < &#240;&#169;#&#196;           > 20 F0 A9 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C423A9F020, 320 bytes long.
 Data: <P_&#171;#&#196;   &#240; &#171;#&#196;   > 50 5F AB 23 C4 01 00 00 F0 0C AB 23 C4 01 00 00 
{274} normal block at 0x000001C423AB6040, 16 bytes long.
 Data: <&#224;c&#171;#&#196;           > E0 63 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C423AB52D0, 16 bytes long.
 Data: <&#184;c&#171;#&#196;           > B8 63 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C423AB0930, 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 0x000001C423AB5A00, 16 bytes long.
 Data: < c&#171;#&#196;           > 90 63 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C423AB0870, 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 0x000001C423AB5DC0, 16 bytes long.
 Data: <&#216;b&#171;#&#196;           > D8 62 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C423AB5E60, 16 bytes long.
 Data: <&#176;b&#171;#&#196;           > B0 62 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C423AB58C0, 16 bytes long.
 Data: < b&#171;#&#196;           > 88 62 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C423AB55A0, 16 bytes long.
 Data: <`b&#171;#&#196;           > 60 62 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C423AB5460, 16 bytes long.
 Data: <8b&#171;#&#196;           > 38 62 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C423AB5730, 16 bytes long.
 Data: < b&#171;#&#196;           > 10 62 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C423AB5280, 16 bytes long.
 Data: <&#208;L&#171;#&#196;           > D0 4C AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C423AB4CD0, 40 bytes long.
 Data: < R&#171;#&#196;   &#192;&#161; %&#196;   > 80 52 AB 23 C4 01 00 00 C0 A1 81 25 C4 01 00 00 
{260} normal block at 0x000001C423AB5FA0, 16 bytes long.
 Data: <&#240;a&#171;#&#196;           > F0 61 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C423AB56E0, 16 bytes long.
 Data: <&#200;a&#171;#&#196;           > C8 61 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C423AB13B0, 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 0x000001C423AB5BE0, 16 bytes long.
 Data: <&#160;a&#171;#&#196;           > A0 61 AB 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C423AB61A0, 992 bytes long.
 Data: <&#224;[&#171;#&#196;   &#176; &#171;#&#196;   > E0 5B AB 23 C4 01 00 00 B0 13 AB 23 C4 01 00 00 
{92} normal block at 0x000001C423AB05D0, 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 0x000001C423AAD980, 16 bytes long.
 Data: <@&#237;&#169;#&#196;           > 40 ED A9 23 C4 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001C423A9ED40, 40 bytes long.
 Data: < &#217;&#170;#&#196;   &#208; &#171;#&#196;   > 80 D9 AA 23 C4 01 00 00 D0 05 AB 23 C4 01 00 00 
{69} normal block at 0x000001C423AADCF0, 16 bytes long.
 Data: < &#234;&#252;&#203;&#247;           > 80 EA FC CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C423AAD840, 16 bytes long.
 Data: <@&#233;&#252;&#203;&#247;           > 40 E9 FC CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C423AAD930, 16 bytes long.
 Data: <&#248;W&#249;&#203;&#247;           > F8 57 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C423AACEE0, 16 bytes long.
 Data: <&#216;W&#249;&#203;&#247;           > D8 57 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C423AAD610, 16 bytes long.
 Data: <P &#249;&#203;&#247;           > 50 04 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C423AADB10, 16 bytes long.
 Data: <0 &#249;&#203;&#247;           > 30 04 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C423AAD700, 16 bytes long.
 Data: <&#224; &#249;&#203;&#247;           > E0 02 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C423AAD2F0, 16 bytes long.
 Data: <  &#249;&#203;&#247;           > 10 04 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C423AACF80, 16 bytes long.
 Data: <p &#249;&#203;&#247;           > 70 04 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C423AAD5C0, 16 bytes long.
 Data: < &#192;&#247;&#203;&#247;           > 18 C0 F7 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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