Task 38641155

Name MCL1_RE_A16_A34_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-4-6-RND9960_0
Workunit 31588382
Created 2 May 2026, 8:16:52 UTC
Sent 2 May 2026, 8:16:55 UTC
Report deadline 7 May 2026, 8:16:55 UTC
Received 7 May 2026, 13:10:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610880
Run time 8 hours 34 min 7 sec
CPU time 8 hours 34 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,879.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 471.58 MB
Peak swap size 12.49 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:47:38 (6408): wrapper (7.9.26016): starting
06:47:38 (6408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A34_0.pdb
QB_A16_A34_0.xml
QB_A16_A34.inpcrd
QB_A16_A34_input.yaml
QB_A16_A34.pdb
QB_A16_A34.prmtop
QB_A16_A34_sys.xml
run.bat
run.sh
06:47:39 (6408): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:47:39 (6408): 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 'E:\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 'E:\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
15:10:28 (6408): C:/Windows/system32/cmd.exe exited; CPU time 30847.218750
15:10:28 (6408): called boinc_finish(0)
0 bytes in 0 Free Blocks.
376 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: 365828529 bytes.
Dumping objects ->
{3835316} normal block at 0x00000271EFE84D70, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835305} normal block at 0x00000271F1C70420, 32 bytes long.
 Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835294} normal block at 0x00000271F1C703C0, 32 bytes long.
 Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835283} normal block at 0x00000271F1C6FA00, 32 bytes long.
 Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835272} normal block at 0x00000271F1C70900, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835241} normal block at 0x00000271EFE84C20, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835230} normal block at 0x00000271F1C3D6E0, 100 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) : {3835227} normal block at 0x00000271EFE7F1D0, 8 bytes long.
 Data: <  2&#240;q   > 00 00 32 F0 71 02 00 00 
{3834580} normal block at 0x00000271F1C3D640, 100 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 0x00000271EFE7EF50, 8 bytes long.
 Data: <&#208;Z&#203;&#241;q   > D0 5A CB F1 71 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000271EFE80750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000271EFE75DB0, 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 0x00000271EFE856E0, 16 bytes long.
 Data: < g&#232;&#239;q           > 98 67 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000271EFE863B0, 16 bytes long.
 Data: <pg&#232;&#239;q           > 70 67 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000271EFE7FD40, 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 0x00000271EFE85690, 16 bytes long.
 Data: <Hg&#232;&#239;q           > 48 67 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000271EFE85640, 16 bytes long.
 Data: < g&#232;&#239;q           > 20 67 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000271EFE85FF0, 16 bytes long.
 Data: <&#248;f&#232;&#239;q           > F8 66 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000271EFE855A0, 16 bytes long.
 Data: <&#208;f&#232;&#239;q           > D0 66 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000271EFE84910, 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 0x00000271EFE86360, 16 bytes long.
 Data: < &#197;&#230;&#239;q           > 88 C5 E6 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000271EFE80640, 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 0x00000271EFE85D20, 16 bytes long.
 Data: <`&#197;&#230;&#239;q           > 60 C5 E6 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000271EFE862C0, 16 bytes long.
 Data: <8&#197;&#230;&#239;q           > 38 C5 E6 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000271EFE85C30, 16 bytes long.
 Data: < &#197;&#230;&#239;q           > 10 C5 E6 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000271EFE85BE0, 16 bytes long.
 Data: <&#232;&#196;&#230;&#239;q           > E8 C4 E6 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000271EFE86040, 16 bytes long.
 Data: <&#192;&#196;&#230;&#239;q           > C0 C4 E6 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000271EFE85FA0, 16 bytes long.
 Data: < &#196;&#230;&#239;q           > 98 C4 E6 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000271EFE7F860, 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 0x00000271EFE85CD0, 16 bytes long.
 Data: <p&#196;&#230;&#239;q           > 70 C4 E6 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000271EFE6C470, 320 bytes long.
 Data: <&#208;\&#232;&#239;q   `&#248;&#231;&#239;q   > D0 5C E8 EF 71 02 00 00 60 F8 E7 EF 71 02 00 00 
{275} normal block at 0x00000271EFE85F50, 16 bytes long.
 Data: <&#176;f&#232;&#239;q           > B0 66 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000271EFE86220, 16 bytes long.
 Data: < f&#232;&#239;q           > 88 66 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000271EFE7F7A0, 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 0x00000271EFE86310, 16 bytes long.
 Data: <`f&#232;&#239;q           > 60 66 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000271EFE80220, 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 0x00000271EFE85B90, 16 bytes long.
 Data: <&#168;e&#232;&#239;q           > A8 65 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000271EFE85550, 16 bytes long.
 Data: < e&#232;&#239;q           > 80 65 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000271EFE85500, 16 bytes long.
 Data: <Xe&#232;&#239;q           > 58 65 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000271EFE85E10, 16 bytes long.
 Data: <0e&#232;&#239;q           > 30 65 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000271EFE854B0, 16 bytes long.
 Data: < e&#232;&#239;q           > 08 65 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000271EFE85960, 16 bytes long.
 Data: <&#224;d&#232;&#239;q           > E0 64 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000271EFE86400, 16 bytes long.
 Data: <&#240;I&#232;&#239;q           > F0 49 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000271EFE849F0, 40 bytes long.
 Data: < d&#232;&#239;q    L&#232;&#239;q   > 00 64 E8 EF 71 02 00 00 20 4C E8 EF 71 02 00 00 
{261} normal block at 0x00000271EFE85F00, 16 bytes long.
 Data: <&#192;d&#232;&#239;q           > C0 64 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000271EFE86180, 16 bytes long.
 Data: < d&#232;&#239;q           > 98 64 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000271EFE7FCE0, 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 0x00000271EFE86270, 16 bytes long.
 Data: <pd&#232;&#239;q           > 70 64 E8 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000271EFE86470, 992 bytes long.
 Data: <pb&#232;&#239;q   &#224;&#252;&#231;&#239;q   > 70 62 E8 EF 71 02 00 00 E0 FC E7 EF 71 02 00 00 
{93} normal block at 0x00000271EFE80460, 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 0x00000271EFE7E820, 16 bytes long.
 Data: <&#224; &#231;&#239;q           > E0 9D E7 EF 71 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000271EFE79DE0, 40 bytes long.
 Data: < &#232;&#231;&#239;q   ` &#232;&#239;q   > 20 E8 E7 EF 71 02 00 00 60 04 E8 EF 71 02 00 00 
{70} normal block at 0x00000271EFE7E780, 16 bytes long.
 Data: < &#234;&#176;&#212;&#246;           > 80 EA B0 D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000271EFE7F130, 16 bytes long.
 Data: <@&#233;&#176;&#212;&#246;           > 40 E9 B0 D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000271EFE7EEB0, 16 bytes long.
 Data: <&#248;W&#173;&#212;&#246;           > F8 57 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000271EFE7EE10, 16 bytes long.
 Data: <&#216;W&#173;&#212;&#246;           > D8 57 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000271EFE7EB90, 16 bytes long.
 Data: <P &#173;&#212;&#246;           > 50 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000271EFE7E730, 16 bytes long.
 Data: <0 &#173;&#212;&#246;           > 30 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000271EFE7E9B0, 16 bytes long.
 Data: <&#224; &#173;&#212;&#246;           > E0 02 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000271EFE7F220, 16 bytes long.
 Data: <  &#173;&#212;&#246;           > 10 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000271EFE7EA50, 16 bytes long.
 Data: <p &#173;&#212;&#246;           > 70 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000271EFE7E7D0, 16 bytes long.
 Data: < &#192;&#171;&#212;&#246;           > 18 C0 AB D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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