Task 38606944

Name MCL1_A26_A35_r0_1-QUICO_ATM_OpenFF_MCL1-0-6-RND9664_1
Workunit 31560410
Created 14 Apr 2026, 8:20:56 UTC
Sent 14 Apr 2026, 8:25:50 UTC
Report deadline 19 Apr 2026, 8:25:50 UTC
Received 14 Apr 2026, 11:13:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651831
Run time 2 hours 36 min 40 sec
CPU time 2 hours 27 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,474.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 551.68 MB
Peak swap size 12.60 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:37:34 (14740): wrapper (7.9.26016): starting
04:37:34 (14740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A35_0.pdb
QB_A26_A35_0.xml
QB_A26_A35.inpcrd
QB_A26_A35_input.yaml
QB_A26_A35.pdb
QB_A26_A35.prmtop
QB_A26_A35_sys.xml
run.bat
run.sh
04:37:35 (14740): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:37:35 (14740): 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
07:13:18 (14740): C:/Windows/system32/cmd.exe exited; CPU time 8867.968750
07:13:18 (14740): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 133628761 bytes.
Dumping objects ->
{3835523} normal block at 0x000002308FF0C0C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x000002308E1A3EA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835501} normal block at 0x000002308E1A3E30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835490} normal block at 0x000002308E1A3960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x000002308E1A3DC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835448} normal block at 0x000002308FF5A380, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x000002308E1FCC70, 140 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) : {3835434} normal block at 0x000002308E19D1A0, 8 bytes long.
 Data: <   &#142;0   > 00 00 7F 8E 30 02 00 00 
{3834688} normal block at 0x000002308E1FC6C0, 140 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 0x000002308E19D650, 8 bytes long.
 Data: <&#192; &#251; 0   > C0 17 FB 8F 30 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002308E190890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002308E191C90, 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 0x000002308E1A5360, 16 bytes long.
 Data: <&#232;W &#142;0           > E8 57 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002308E1A5270, 16 bytes long.
 Data: <&#192;W &#142;0           > C0 57 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002308E1A0EC0, 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 0x000002308E1A5220, 16 bytes long.
 Data: < W &#142;0           > 98 57 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002308E1A52C0, 16 bytes long.
 Data: <pW &#142;0           > 70 57 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002308E1A5450, 16 bytes long.
 Data: <HW &#142;0           > 48 57 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002308E1A45A0, 16 bytes long.
 Data: < W &#142;0           > 20 57 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002308E1A39D0, 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 0x000002308E1A4780, 16 bytes long.
 Data: <X  &#142;0           > 58 07 19 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002308E1A0DA0, 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 0x000002308E1A4FA0, 16 bytes long.
 Data: <0  &#142;0           > 30 07 19 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002308E1A4FF0, 16 bytes long.
 Data: <   &#142;0           > 08 07 19 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002308E1A4DC0, 16 bytes long.
 Data: <&#224;  &#142;0           > E0 06 19 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002308E1A46E0, 16 bytes long.
 Data: <&#184;  &#142;0           > B8 06 19 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002308E1A4F50, 16 bytes long.
 Data: <   &#142;0           > 90 06 19 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002308E1A4EB0, 16 bytes long.
 Data: <h  &#142;0           > 68 06 19 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002308E1A0BC0, 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 0x000002308E1A51D0, 16 bytes long.
 Data: <@  &#142;0           > 40 06 19 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002308E190640, 320 bytes long.
 Data: <&#208;Q &#142;0   &#192;  &#142;0   > D0 51 1A 8E 30 02 00 00 C0 0B 1A 8E 30 02 00 00 
{275} normal block at 0x000002308E1A45F0, 16 bytes long.
 Data: < W &#142;0           > 00 57 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002308E1A4E60, 16 bytes long.
 Data: <&#216;V &#142;0           > D8 56 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002308E1A1700, 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 0x000002308E1A4730, 16 bytes long.
 Data: <&#176;V &#142;0           > B0 56 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002308E1A0B00, 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 0x000002308E1A5310, 16 bytes long.
 Data: <&#248;U &#142;0           > F8 55 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002308E1A4D70, 16 bytes long.
 Data: <&#208;U &#142;0           > D0 55 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002308E1A4B40, 16 bytes long.
 Data: <&#168;U &#142;0           > A8 55 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002308E1A4BE0, 16 bytes long.
 Data: < U &#142;0           > 80 55 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002308E1A5090, 16 bytes long.
 Data: <XU &#142;0           > 58 55 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002308E1A5130, 16 bytes long.
 Data: <0U &#142;0           > 30 55 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002308E1A4E10, 16 bytes long.
 Data: <p< &#142;0           > 70 3C 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002308E1A3C70, 40 bytes long.
 Data: < N &#142;0    &#163;&#245; 0   > 10 4E 1A 8E 30 02 00 00 80 A3 F5 8F 30 02 00 00 
{261} normal block at 0x000002308E1A4D20, 16 bytes long.
 Data: < U &#142;0           > 10 55 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002308E1A50E0, 16 bytes long.
 Data: <&#232;T &#142;0           > E8 54 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002308E1A0F20, 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 0x000002308E1A4A00, 16 bytes long.
 Data: <&#192;T &#142;0           > C0 54 1A 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002308E1A54C0, 992 bytes long.
 Data: < J &#142;0      &#142;0   > 00 4A 1A 8E 30 02 00 00 20 0F 1A 8E 30 02 00 00 
{93} normal block at 0x000002308E1A1040, 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 0x000002308E19D330, 16 bytes long.
 Data: < &#223; &#142;0           > 10 DF 18 8E 30 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002308E18DF10, 40 bytes long.
 Data: <0&#211; &#142;0   @  &#142;0   > 30 D3 19 8E 30 02 00 00 40 10 1A 8E 30 02 00 00 
{70} normal block at 0x000002308E19DB50, 16 bytes long.
 Data: < &#234; &#250;&#247;           > 80 EA 13 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002308E19DAB0, 16 bytes long.
 Data: <@&#233; &#250;&#247;           > 40 E9 13 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002308E19D290, 16 bytes long.
 Data: <&#248;W &#250;&#247;           > F8 57 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002308E19DB00, 16 bytes long.
 Data: <&#216;W &#250;&#247;           > D8 57 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002308E19D010, 16 bytes long.
 Data: <P  &#250;&#247;           > 50 04 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002308E19D600, 16 bytes long.
 Data: <0  &#250;&#247;           > 30 04 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002308E19D060, 16 bytes long.
 Data: <&#224;  &#250;&#247;           > E0 02 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002308E19DA10, 16 bytes long.
 Data: <   &#250;&#247;           > 10 04 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002308E19DA60, 16 bytes long.
 Data: <p  &#250;&#247;           > 70 04 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002308E19D830, 16 bytes long.
 Data: < &#192; &#250;&#247;           > 18 C0 0E FA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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