Task 38621596

Name MCL1_A35_A41_r0_2-QUICO_ATM_OpenFF_MCL1-1-6-RND2165_0
Workunit 31572460
Created 20 Apr 2026, 10:26:01 UTC
Sent 20 Apr 2026, 10:26:16 UTC
Report deadline 25 Apr 2026, 10:26:16 UTC
Received 20 Apr 2026, 18:59:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594178
Run time 4 hours 10 min 34 sec
CPU time 2 hours 10 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,495.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 476.61 MB
Peak swap size 9.53 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:48:19 (1659948): wrapper (7.9.26016): starting
10:48:19 (1659948): 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
10:48:21 (1659948): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:48:21 (1659948): 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
14:58:15 (1659948): C:/Windows/system32/cmd.exe exited; CPU time 7836.546875
14:58:15 (1659948): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 218181583 bytes.
Dumping objects ->
{3835280} normal block at 0x000001A14E611560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000001A14E6108B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001A14E610C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x000001A14E611100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001A14E6116B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x000001A14E704020, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835192} normal block at 0x000001A14CACD310, 8 bytes long.
 Data: <  9N&#161;   > 00 00 39 4E A1 01 00 00 
{3833957} normal block at 0x000001A14CACD0E0, 8 bytes long.
 Data: < 8yN&#161;   > 90 38 79 4E A1 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A14CAC0E70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A14CABD480, 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 0x000001A14CAD5490, 16 bytes long.
 Data: <x]&#173;L&#161;           > 78 5D AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A14CAD4CC0, 16 bytes long.
 Data: <P]&#173;L&#161;           > 50 5D AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A14CAD0C70, 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 0x000001A14CAD5170, 16 bytes long.
 Data: <(]&#173;L&#161;           > 28 5D AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A14CAD5120, 16 bytes long.
 Data: < ]&#173;L&#161;           > 00 5D AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A14CAD55D0, 16 bytes long.
 Data: <&#216;\&#173;L&#161;           > D8 5C AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A14CAD56C0, 16 bytes long.
 Data: <&#176;\&#173;L&#161;           > B0 5C AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A14CACEBB0, 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 0x000001A14CAD5800, 16 bytes long.
 Data: < &#185;&#171;L&#161;           > 88 B9 AB 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A14CAD1090, 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 0x000001A14CAD5260, 16 bytes long.
 Data: <`&#185;&#171;L&#161;           > 60 B9 AB 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A14CAD5080, 16 bytes long.
 Data: <8&#185;&#171;L&#161;           > 38 B9 AB 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A14CAD4AE0, 16 bytes long.
 Data: < &#185;&#171;L&#161;           > 10 B9 AB 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A14CAD4FE0, 16 bytes long.
 Data: <&#232;&#184;&#171;L&#161;           > E8 B8 AB 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A14CAD57B0, 16 bytes long.
 Data: <&#192;&#184;&#171;L&#161;           > C0 B8 AB 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A14CAD4EF0, 16 bytes long.
 Data: < &#184;&#171;L&#161;           > 98 B8 AB 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A14CAD0C10, 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 0x000001A14CAD4F90, 16 bytes long.
 Data: <p&#184;&#171;L&#161;           > 70 B8 AB 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A14CABB870, 320 bytes long.
 Data: < O&#173;L&#161;     &#173;L&#161;   > 90 4F AD 4C A1 01 00 00 10 0C AD 4C A1 01 00 00 
{274} normal block at 0x000001A14CAD4E50, 16 bytes long.
 Data: < \&#173;L&#161;           > 90 5C AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A14CAD5580, 16 bytes long.
 Data: <h\&#173;L&#161;           > 68 5C AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A14CAD1330, 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 0x000001A14CAD5620, 16 bytes long.
 Data: <@\&#173;L&#161;           > 40 5C AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A14CAD1510, 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 0x000001A14CAD5440, 16 bytes long.
 Data: < [&#173;L&#161;           > 88 5B AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A14CAD5850, 16 bytes long.
 Data: <`[&#173;L&#161;           > 60 5B AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A14CAD5670, 16 bytes long.
 Data: <8[&#173;L&#161;           > 38 5B AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A14CAD4E00, 16 bytes long.
 Data: < [&#173;L&#161;           > 10 5B AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A14CAD53A0, 16 bytes long.
 Data: <&#232;Z&#173;L&#161;           > E8 5A AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A14CAD4C70, 16 bytes long.
 Data: <&#192;Z&#173;L&#161;           > C0 5A AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A14CAD4D60, 16 bytes long.
 Data: < &#236;&#172;L&#161;           > 20 EC AC 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A14CACEC20, 40 bytes long.
 Data: <`M&#173;L&#161;    @pN&#161;   > 60 4D AD 4C A1 01 00 00 20 40 70 4E A1 01 00 00 
{260} normal block at 0x000001A14CAD4D10, 16 bytes long.
 Data: <&#160;Z&#173;L&#161;           > A0 5A AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A14CAD50D0, 16 bytes long.
 Data: <xZ&#173;L&#161;           > 78 5A AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A14CAD13F0, 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 0x000001A14CAD59E0, 16 bytes long.
 Data: <PZ&#173;L&#161;           > 50 5A AD 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A14CAD5A50, 992 bytes long.
 Data: <&#224;Y&#173;L&#161;   &#240; &#173;L&#161;   > E0 59 AD 4C A1 01 00 00 F0 13 AD 4C A1 01 00 00 
{92} normal block at 0x000001A14CAD0B50, 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 0x000001A14CACD3B0, 16 bytes long.
 Data: <p&#237;&#172;L&#161;           > 70 ED AC 4C A1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A14CACED70, 40 bytes long.
 Data: <&#176;&#211;&#172;L&#161;   P &#173;L&#161;   > B0 D3 AC 4C A1 01 00 00 50 0B AD 4C A1 01 00 00 
{69} normal block at 0x000001A14CACC6E0, 16 bytes long.
 Data: < &#234;m&#162;&#246;           > 80 EA 6D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A14CACCEB0, 16 bytes long.
 Data: <@&#233;m&#162;&#246;           > 40 E9 6D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A14CACD090, 16 bytes long.
 Data: <&#248;Wj&#162;&#246;           > F8 57 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A14CACD2C0, 16 bytes long.
 Data: <&#216;Wj&#162;&#246;           > D8 57 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A14CACC5A0, 16 bytes long.
 Data: <P j&#162;&#246;           > 50 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A14CACCE10, 16 bytes long.
 Data: <0 j&#162;&#246;           > 30 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A14CACC550, 16 bytes long.
 Data: <&#224; j&#162;&#246;           > E0 02 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A14CACC4B0, 16 bytes long.
 Data: <  j&#162;&#246;           > 10 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A14CACC820, 16 bytes long.
 Data: <p j&#162;&#246;           > 70 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A14CACCBE0, 16 bytes long.
 Data: < &#192;h&#162;&#246;           > 18 C0 68 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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