Task 38612215

Name MCL1_A06_A04_r0_3-QUICO_ATM_OpenFF_MCL1-3-6-RND5410_0
Workunit 31564852
Created 16 Apr 2026, 4:16:44 UTC
Sent 16 Apr 2026, 4:16:59 UTC
Report deadline 21 Apr 2026, 4:16:59 UTC
Received 16 Apr 2026, 9:51:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619891
Run time 3 hours 31 min 36 sec
CPU time 3 hours 9 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,318.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 498.10 MB
Peak swap size 11.06 GB
Peak disk usage 4.15 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:17:59 (28480): wrapper (7.9.26016): starting
00:17:59 (28480): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A04_0.pdb
QB_A06_A04_0.xml
QB_A06_A04.inpcrd
QB_A06_A04_input.yaml
QB_A06_A04.pdb
QB_A06_A04.prmtop
QB_A06_A04_sys.xml
run.bat
run.sh
00:18:00 (28480): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:18:00 (28480): 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\25\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\25\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
03:51:33 (28480): C:/Windows/system32/cmd.exe exited; CPU time 11370.609375
03:51:33 (28480): 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: 305169803 bytes.
Dumping objects ->
{3835290} normal block at 0x000001EF94BD7400, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835279} normal block at 0x000001EF94BD7F60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x000001EF94BD8040, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835257} normal block at 0x000001EF924B6CD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001EF924B6C60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835215} normal block at 0x000001EF949F1150, 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) : {3835202} normal block at 0x000001EF924A9B30, 8 bytes long.
 Data: <  u&#146;&#239;   > 00 00 75 92 EF 01 00 00 
{3833995} normal block at 0x000001EF924A99F0, 8 bytes long.
 Data: <p&#137;&#192;&#148;&#239;   > 70 89 C0 94 EF 01 00 00 
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x000001EF924A19A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x000001EF924ABE30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{313} normal block at 0x000001EF924B97F0, 16 bytes long.
 Data: <H&#164;K&#146;&#239;           > 48 A4 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001EF924B9E30, 16 bytes long.
 Data: < &#164;K&#146;&#239;           > 20 A4 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001EF924B3B30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{310} normal block at 0x000001EF924B9660, 16 bytes long.
 Data: <&#248;&#163;K&#146;&#239;           > F8 A3 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001EF924B9B10, 16 bytes long.
 Data: <&#208;&#163;K&#146;&#239;           > D0 A3 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001EF924B9700, 16 bytes long.
 Data: <&#168;&#163;K&#146;&#239;           > A8 A3 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001EF924B9610, 16 bytes long.
 Data: < &#163;K&#146;&#239;           > 80 A3 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001EF924B6790, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{305} normal block at 0x000001EF924B95C0, 16 bytes long.
 Data: <8/J&#146;&#239;           > 38 2F 4A 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001EF924B3050, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{303} normal block at 0x000001EF924B9480, 16 bytes long.
 Data: < /J&#146;&#239;           > 10 2F 4A 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001EF924B9DE0, 16 bytes long.
 Data: <&#232;.J&#146;&#239;           > E8 2E 4A 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001EF924B92A0, 16 bytes long.
 Data: <&#192;.J&#146;&#239;           > C0 2E 4A 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001EF924B9430, 16 bytes long.
 Data: < .J&#146;&#239;           > 98 2E 4A 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001EF924B9CF0, 16 bytes long.
 Data: <p.J&#146;&#239;           > 70 2E 4A 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EF924B9250, 16 bytes long.
 Data: <H.J&#146;&#239;           > 48 2E 4A 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EF924B3410, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{295} normal block at 0x000001EF924B9160, 16 bytes long.
 Data: < .J&#146;&#239;           > 20 2E 4A 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EF924A2E20, 320 bytes long.
 Data: <`&#145;K&#146;&#239;    4K&#146;&#239;   > 60 91 4B 92 EF 01 00 00 10 34 4B 92 EF 01 00 00 
{293} normal block at 0x000001EF924B9E80, 16 bytes long.
 Data: <`&#163;K&#146;&#239;           > 60 A3 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EF924B9D40, 16 bytes long.
 Data: <8&#163;K&#146;&#239;           > 38 A3 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EF924B3650, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{290} normal block at 0x000001EF924B90C0, 16 bytes long.
 Data: < &#163;K&#146;&#239;           > 10 A3 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EF924B3350, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{288} normal block at 0x000001EF924B9070, 16 bytes long.
 Data: <X&#162;K&#146;&#239;           > 58 A2 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EF924B8F80, 16 bytes long.
 Data: <0&#162;K&#146;&#239;           > 30 A2 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EF924B93E0, 16 bytes long.
 Data: < &#162;K&#146;&#239;           > 08 A2 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EF924B9AC0, 16 bytes long.
 Data: <&#224;&#161;K&#146;&#239;           > E0 A1 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EF924B9CA0, 16 bytes long.
 Data: <&#184;&#161;K&#146;&#239;           > B8 A1 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EF924B97A0, 16 bytes long.
 Data: < &#161;K&#146;&#239;           > 90 A1 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EF924B9980, 16 bytes long.
 Data: <PiK&#146;&#239;           > 50 69 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EF924B6950, 40 bytes long.
 Data: <  K&#146;&#239;   P &#159;&#148;&#239;   > 80 99 4B 92 EF 01 00 00 50 11 9F 94 EF 01 00 00 
{279} normal block at 0x000001EF924B9840, 16 bytes long.
 Data: <p&#161;K&#146;&#239;           > 70 A1 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EF924B9C00, 16 bytes long.
 Data: <H&#161;K&#146;&#239;           > 48 A1 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EF924B37D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{276} normal block at 0x000001EF924B9390, 16 bytes long.
 Data: < &#161;K&#146;&#239;           > 20 A1 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EF924BA120, 992 bytes long.
 Data: < &#147;K&#146;&#239;   &#208;7K&#146;&#239;   > 90 93 4B 92 EF 01 00 00 D0 37 4B 92 EF 01 00 00 
{111} normal block at 0x000001EF924B3890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{110} normal block at 0x000001EF924A9A90, 16 bytes long.
 Data: <&#176;fK&#146;&#239;           > B0 66 4B 92 EF 01 00 00 00 00 00 00 00 00 00 00 
{109} normal block at 0x000001EF924B66B0, 40 bytes long.
 Data: < &#154;J&#146;&#239;    8K&#146;&#239;   > 90 9A 4A 92 EF 01 00 00 90 38 4B 92 EF 01 00 00 
{88} normal block at 0x000001EF924A99A0, 16 bytes long.
 Data: < &#234;I &#246;           > 80 EA 49 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001EF924A9900, 16 bytes long.
 Data: <@&#233;I &#246;           > 40 E9 49 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001EF924AA350, 16 bytes long.
 Data: <&#248;WF &#246;           > F8 57 46 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001EF924AA3A0, 16 bytes long.
 Data: <&#216;WF &#246;           > D8 57 46 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001EF924AA300, 16 bytes long.
 Data: <P F &#246;           > 50 04 46 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001EF924AA120, 16 bytes long.
 Data: <0 F &#246;           > 30 04 46 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001EF924A97C0, 16 bytes long.
 Data: <&#224; F &#246;           > E0 02 46 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001EF924AA6C0, 16 bytes long.
 Data: <  F &#246;           > 10 04 46 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001EF924AA530, 16 bytes long.
 Data: <p F &#246;           > 70 04 46 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001EF924A98B0, 16 bytes long.
 Data: < &#192;D &#246;           > 18 C0 44 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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