Task 38621426

Name MCL1_A25_A18_r0_3-QUICO_ATM_OpenFF_MCL1-2-6-RND8800_0
Workunit 31572303
Created 20 Apr 2026, 9:30:54 UTC
Sent 20 Apr 2026, 9:30:57 UTC
Report deadline 25 Apr 2026, 9:30:57 UTC
Received 21 Apr 2026, 4:09:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644191
Run time 3 hours 30 min 54 sec
CPU time 3 hours 26 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,721.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 440.08 MB
Peak swap size 3.41 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:38:48 (5348): wrapper (7.9.26016): starting
02:38:48 (5348): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A18_0.pdb
QB_A25_A18_0.xml
QB_A25_A18.inpcrd
QB_A25_A18_input.yaml
QB_A25_A18.pdb
QB_A25_A18.prmtop
QB_A25_A18_sys.xml
run.bat
run.sh
02:38:49 (5348): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:38:49 (5348): 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
06:08:49 (5348): C:/Windows/system32/cmd.exe exited; CPU time 12379.765625
06:08:49 (5348): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 168082799 bytes.
Dumping objects ->
{3835298} normal block at 0x000002417E555220, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000002417E555530, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000002417E555370, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000002417E555920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000002417E555300, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x00000241001EBF70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000024100244C70, 235 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) : {3835209} normal block at 0x000002417E54DB70, 8 bytes long.
 Data: <  &#139;~A   > 00 00 8B 7E 41 02 00 00 
{3834587} normal block at 0x000002417E5550A0, 235 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 0x000002417E54DC10, 8 bytes long.
 Data: < &#219;S~A   > 20 DB 53 7E 41 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002417E540F10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002417E541DC0, 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 0x000002417E556380, 16 bytes long.
 Data: < qU~A           > 18 71 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002417E556880, 16 bytes long.
 Data: <&#240;pU~A           > F0 70 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002417E550230, 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 0x000002417E5569C0, 16 bytes long.
 Data: <&#200;pU~A           > C8 70 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002417E556240, 16 bytes long.
 Data: <&#160;pU~A           > A0 70 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002417E556B00, 16 bytes long.
 Data: <xpU~A           > 78 70 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002417E5563D0, 16 bytes long.
 Data: <PpU~A           > 50 70 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002417E555450, 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 0x000002417E5561F0, 16 bytes long.
 Data: <x-T~A           > 78 2D 54 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002417E550530, 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 0x000002417E556C40, 16 bytes long.
 Data: <P-T~A           > 50 2D 54 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002417E555E30, 16 bytes long.
 Data: <(-T~A           > 28 2D 54 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002417E5566F0, 16 bytes long.
 Data: < -T~A           > 00 2D 54 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002417E5561A0, 16 bytes long.
 Data: <&#216;,T~A           > D8 2C 54 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002417E556100, 16 bytes long.
 Data: <&#176;,T~A           > B0 2C 54 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002417E556C90, 16 bytes long.
 Data: < ,T~A           > 88 2C 54 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002417E54FBD0, 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 0x000002417E556D30, 16 bytes long.
 Data: <`,T~A           > 60 2C 54 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002417E542C60, 320 bytes long.
 Data: <0mU~A   &#208;&#251;T~A   > 30 6D 55 7E 41 02 00 00 D0 FB 54 7E 41 02 00 00 
{275} normal block at 0x000002417E556510, 16 bytes long.
 Data: <0pU~A           > 30 70 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002417E556790, 16 bytes long.
 Data: < pU~A           > 08 70 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002417E54FA50, 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 0x000002417E5567E0, 16 bytes long.
 Data: <&#224;oU~A           > E0 6F 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002417E54FB70, 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 0x000002417E5565B0, 16 bytes long.
 Data: <(oU~A           > 28 6F 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002417E555F70, 16 bytes long.
 Data: < oU~A           > 00 6F 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002417E5560B0, 16 bytes long.
 Data: <&#216;nU~A           > D8 6E 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002417E556A10, 16 bytes long.
 Data: <&#176;nU~A           > B0 6E 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002417E556010, 16 bytes long.
 Data: < nU~A           > 88 6E 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002417E555F20, 16 bytes long.
 Data: <`nU~A           > 60 6E 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002417E556150, 16 bytes long.
 Data: < VU~A           > 80 56 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002417E555680, 40 bytes long.
 Data: <PaU~A   p&#191;  A   > 50 61 55 7E 41 02 00 00 70 BF 1E 00 41 02 00 00 
{261} normal block at 0x000002417E556830, 16 bytes long.
 Data: <@nU~A           > 40 6E 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002417E556920, 16 bytes long.
 Data: < nU~A           > 18 6E 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002417E54F990, 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 0x000002417E556A60, 16 bytes long.
 Data: <&#240;mU~A           > F0 6D 55 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002417E556DF0, 992 bytes long.
 Data: <`jU~A    &#249;T~A   > 60 6A 55 7E 41 02 00 00 90 F9 54 7E 41 02 00 00 
{93} normal block at 0x000002417E5503B0, 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 0x000002417E54D760, 16 bytes long.
 Data: <@&#231;S~A           > 40 E7 53 7E 41 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002417E53E740, 40 bytes long.
 Data: <`&#215;T~A   &#176; U~A   > 60 D7 54 7E 41 02 00 00 B0 03 55 7E 41 02 00 00 
{70} normal block at 0x000002417E54DE40, 16 bytes long.
 Data: < &#234;&#169;&#183;&#247;           > 80 EA A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002417E54D850, 16 bytes long.
 Data: <@&#233;&#169;&#183;&#247;           > 40 E9 A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002417E54DA30, 16 bytes long.
 Data: <&#248;W&#166;&#183;&#247;           > F8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002417E54D8F0, 16 bytes long.
 Data: <&#216;W&#166;&#183;&#247;           > D8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002417E54DB20, 16 bytes long.
 Data: <P &#166;&#183;&#247;           > 50 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002417E54D710, 16 bytes long.
 Data: <0 &#166;&#183;&#247;           > 30 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002417E54E160, 16 bytes long.
 Data: <&#224; &#166;&#183;&#247;           > E0 02 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002417E54E020, 16 bytes long.
 Data: <  &#166;&#183;&#247;           > 10 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002417E54DA80, 16 bytes long.
 Data: <p &#166;&#183;&#247;           > 70 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002417E54D9E0, 16 bytes long.
 Data: < &#192;&#164;&#183;&#247;           > 18 C0 A4 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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