Task 38610016

Name MCL1_A26_A08_r0_4-QUICO_ATM_OpenFF_MCL1-1-6-RND5801_2
Workunit 31561010
Created 15 Apr 2026, 5:29:07 UTC
Sent 15 Apr 2026, 5:29:17 UTC
Report deadline 20 Apr 2026, 5:29:17 UTC
Received 15 Apr 2026, 11:25:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618086
Run time 5 hours 55 min 2 sec
CPU time 5 hours 11 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,340.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 535.31 MB
Peak swap size 8.10 GB
Peak disk usage 4.15 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:31:58 (58676): wrapper (7.9.26016): starting
22:31:58 (58676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
22:31:59 (58676): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:31:59 (58676): 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
04:24:32 (58676): C:/Windows/system32/cmd.exe exited; CPU time 18672.140625
04:24:32 (58676): 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: 407565135 bytes.
Dumping objects ->
{3835442} normal block at 0x000002A2FADD4D00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835431} normal block at 0x000002A2FADD4C20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835420} normal block at 0x000002A2FADD4BB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835409} normal block at 0x000002A2FADD4AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835398} normal block at 0x000002A2FADD4A60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835367} normal block at 0x000002A2FCBE5840, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835356} normal block at 0x000002A2FCBFFAE0, 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) : {3835353} normal block at 0x000002A2FADCDCE0, 8 bytes long.
 Data: <  &#134;&#252;&#162;   > 00 00 86 FC A2 02 00 00 
{3834638} normal block at 0x000002A2FCBFF560, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002A2FADCDB00, 8 bytes long.
 Data: <&#208;Y&#196;&#252;&#162;   > D0 59 C4 FC A2 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002A2FADD13C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A2FADC66C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002A2FADD6440, 16 bytes long.
 Data: <&#184;i&#221;&#250;&#162;           > B8 69 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A2FADD5C20, 16 bytes long.
 Data: < i&#221;&#250;&#162;           > 90 69 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A2FADCEB10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002A2FADD63F0, 16 bytes long.
 Data: <hi&#221;&#250;&#162;           > 68 69 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A2FADD6030, 16 bytes long.
 Data: <@i&#221;&#250;&#162;           > 40 69 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A2FADD5AE0, 16 bytes long.
 Data: < i&#221;&#250;&#162;           > 18 69 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A2FADD5860, 16 bytes long.
 Data: <&#240;h&#221;&#250;&#162;           > F0 68 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A2FADD4D70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002A2FADD59A0, 16 bytes long.
 Data: <&#248;&#245;&#219;&#250;&#162;           > F8 F5 DB FA A2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A2FADCF470, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002A2FADD63A0, 16 bytes long.
 Data: <&#208;&#245;&#219;&#250;&#162;           > D0 F5 DB FA A2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A2FADD6350, 16 bytes long.
 Data: <&#168;&#245;&#219;&#250;&#162;           > A8 F5 DB FA A2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A2FADD6620, 16 bytes long.
 Data: < &#245;&#219;&#250;&#162;           > 80 F5 DB FA A2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A2FADD65D0, 16 bytes long.
 Data: <X&#245;&#219;&#250;&#162;           > 58 F5 DB FA A2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A2FADD6080, 16 bytes long.
 Data: <0&#245;&#219;&#250;&#162;           > 30 F5 DB FA A2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A2FADD6260, 16 bytes long.
 Data: < &#245;&#219;&#250;&#162;           > 08 F5 DB FA A2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A2FADCF7D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002A2FADD6170, 16 bytes long.
 Data: <&#224;&#244;&#219;&#250;&#162;           > E0 F4 DB FA A2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A2FADBF4E0, 320 bytes long.
 Data: <pa&#221;&#250;&#162;   &#208;&#247;&#220;&#250;&#162;   > 70 61 DD FA A2 02 00 00 D0 F7 DC FA A2 02 00 00 
{270} normal block at 0x000002A2FADD6120, 16 bytes long.
 Data: <&#208;h&#221;&#250;&#162;           > D0 68 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A2FADD5900, 16 bytes long.
 Data: <&#168;h&#221;&#250;&#162;           > A8 68 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A2FADCF770, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002A2FADD6530, 16 bytes long.
 Data: < h&#221;&#250;&#162;           > 80 68 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A2FADCEF30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002A2FADD6300, 16 bytes long.
 Data: <&#200;g&#221;&#250;&#162;           > C8 67 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A2FADD5EF0, 16 bytes long.
 Data: <&#160;g&#221;&#250;&#162;           > A0 67 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A2FADD6210, 16 bytes long.
 Data: <xg&#221;&#250;&#162;           > 78 67 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A2FADD57C0, 16 bytes long.
 Data: <Pg&#221;&#250;&#162;           > 50 67 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A2FADD61C0, 16 bytes long.
 Data: <(g&#221;&#250;&#162;           > 28 67 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A2FADD5A90, 16 bytes long.
 Data: < g&#221;&#250;&#162;           > 00 67 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A2FADD5F40, 16 bytes long.
 Data: <PN&#221;&#250;&#162;           > 50 4E DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A2FADD4E50, 40 bytes long.
 Data: <@_&#221;&#250;&#162;   @X&#190;&#252;&#162;   > 40 5F DD FA A2 02 00 00 40 58 BE FC A2 02 00 00 
{256} normal block at 0x000002A2FADD5DB0, 16 bytes long.
 Data: <&#224;f&#221;&#250;&#162;           > E0 66 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A2FADD5EA0, 16 bytes long.
 Data: <&#184;f&#221;&#250;&#162;           > B8 66 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002A2FADCEAB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002A2FADD5F90, 16 bytes long.
 Data: < f&#221;&#250;&#162;           > 90 66 DD FA A2 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002A2FADD6690, 992 bytes long.
 Data: < _&#221;&#250;&#162;   &#176;&#234;&#220;&#250;&#162;   > 90 5F DD FA A2 02 00 00 B0 EA DC FA A2 02 00 00 
{88} normal block at 0x000002A2FADCF290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002A2FADCD380, 16 bytes long.
 Data: <&#160;&#233;&#220;&#250;&#162;           > A0 E9 DC FA A2 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002A2FADCE9A0, 40 bytes long.
 Data: < &#211;&#220;&#250;&#162;    &#242;&#220;&#250;&#162;   > 80 D3 DC FA A2 02 00 00 90 F2 DC FA A2 02 00 00 
{65} normal block at 0x000002A2FADCDD30, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 98 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A2FADCD9C0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 98 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A2FADCD510, 16 bytes long.
 Data: <&#248;W&#149; &#246;           > F8 57 95 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A2FADCD920, 16 bytes long.
 Data: <&#216;W&#149; &#246;           > D8 57 95 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A2FADCDA60, 16 bytes long.
 Data: <P &#149; &#246;           > 50 04 95 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A2FADCD290, 16 bytes long.
 Data: <0 &#149; &#246;           > 30 04 95 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A2FADCDD80, 16 bytes long.
 Data: <&#224; &#149; &#246;           > E0 02 95 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A2FADCD6F0, 16 bytes long.
 Data: <  &#149; &#246;           > 10 04 95 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002A2FADCD240, 16 bytes long.
 Data: <p &#149; &#246;           > 70 04 95 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002A2FADCD7E0, 16 bytes long.
 Data: < &#192;&#147; &#246;           > 18 C0 93 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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