Task 38613370

Name MCL1_A35_A29_r0_4-QUICO_ATM_OpenFF_MCL1-3-6-RND0178_0
Workunit 31565864
Created 16 Apr 2026, 19:14:41 UTC
Sent 16 Apr 2026, 19:14:43 UTC
Report deadline 21 Apr 2026, 19:14:43 UTC
Received 17 Apr 2026, 13:46:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605003
Run time 2 hours 53 min 20 sec
CPU time 2 hours 48 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 496.94 MB
Peak swap size 12.68 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:13:10 (44920): wrapper (7.9.26016): starting
12:13:10 (44920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A29_0.pdb
QB_A35_A29_0.xml
QB_A35_A29.inpcrd
QB_A35_A29_input.yaml
QB_A35_A29.pdb
QB_A35_A29.prmtop
QB_A35_A29_sys.xml
run.bat
run.sh
12:13:12 (44920): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:13:12 (44920): 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:\Boinc\005\slots\3\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:\Boinc\005\slots\3\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
15:45:45 (44920): C:/Windows/system32/cmd.exe exited; CPU time 10130.671875
15:45:45 (44920): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 416081059 bytes.
Dumping objects ->
{3835647} normal block at 0x000002042C9248D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835636} normal block at 0x000002042E78F8D0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835625} normal block at 0x000002042E78F870, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835614} normal block at 0x000002042E78FC30, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835603} normal block at 0x000002042E7906B0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835572} normal block at 0x000002042C924E10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835561} normal block at 0x000002042C98A0D0, 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) : {3835558} normal block at 0x000002042C91DCF0, 8 bytes long.
 Data: <  &#225;,    > 00 00 E1 2C 04 02 00 00 
{3834731} normal block at 0x000002042C98A4E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000002042C91DD90, 8 bytes long.
 Data: <p&#215; ,    > 70 D7 90 2C 04 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002042C911060, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002042C911AA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002042C9255C0, 16 bytes long.
 Data: <xf&#146;,            > 78 66 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002042C926060, 16 bytes long.
 Data: <Pf&#146;,            > 50 66 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002042C9216A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002042C925890, 16 bytes long.
 Data: <(f&#146;,            > 28 66 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002042C925480, 16 bytes long.
 Data: < f&#146;,            > 00 66 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002042C925A70, 16 bytes long.
 Data: <&#216;e&#146;,            > D8 65 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002042C925BB0, 16 bytes long.
 Data: <&#176;e&#146;,            > B0 65 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002042C9247F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002042C925FC0, 16 bytes long.
 Data: <&#200;&#242; ,            > C8 F2 90 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002042C920980, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002042C926240, 16 bytes long.
 Data: <&#160;&#242; ,            > A0 F2 90 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002042C925390, 16 bytes long.
 Data: <x&#242; ,            > 78 F2 90 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002042C925F70, 16 bytes long.
 Data: <P&#242; ,            > 50 F2 90 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002042C9253E0, 16 bytes long.
 Data: <(&#242; ,            > 28 F2 90 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002042C925AC0, 16 bytes long.
 Data: < &#242; ,            > 00 F2 90 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002042C9259D0, 16 bytes long.
 Data: <&#216;&#241; ,            > D8 F1 90 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002042C921640, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002042C926150, 16 bytes long.
 Data: <&#176;&#241; ,            > B0 F1 90 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002042C90F1B0, 320 bytes long.
 Data: <Pa&#146;,    @ &#146;,    > 50 61 92 2C 04 02 00 00 40 16 92 2C 04 02 00 00 
{279} normal block at 0x000002042C925C00, 16 bytes long.
 Data: < e&#146;,            > 90 65 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002042C925ED0, 16 bytes long.
 Data: <he&#146;,            > 68 65 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002042C920B00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002042C9256B0, 16 bytes long.
 Data: <@e&#146;,            > 40 65 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002042C920F80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002042C925520, 16 bytes long.
 Data: < d&#146;,            > 88 64 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002042C925E30, 16 bytes long.
 Data: <`d&#146;,            > 60 64 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002042C925DE0, 16 bytes long.
 Data: <8d&#146;,            > 38 64 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002042C925D90, 16 bytes long.
 Data: < d&#146;,            > 10 64 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002042C9260B0, 16 bytes long.
 Data: <&#232;c&#146;,            > E8 63 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002042C925F20, 16 bytes long.
 Data: <&#192;c&#146;,            > C0 63 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002042C9257A0, 16 bytes long.
 Data: < K&#146;,            > 00 4B 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002042C924B00, 40 bytes long.
 Data: <&#160;W&#146;,     N&#146;,    > A0 57 92 2C 04 02 00 00 10 4E 92 2C 04 02 00 00 
{265} normal block at 0x000002042C925D40, 16 bytes long.
 Data: <&#160;c&#146;,            > A0 63 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002042C925980, 16 bytes long.
 Data: <xc&#146;,            > 78 63 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002042C920C80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002042C925CF0, 16 bytes long.
 Data: <Pc&#146;,            > 50 63 92 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002042C926350, 992 bytes long.
 Data: <&#240;\&#146;,      &#146;,    > F0 5C 92 2C 04 02 00 00 80 0C 92 2C 04 02 00 00 
{97} normal block at 0x000002042C921340, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002042C91D3E0, 16 bytes long.
 Data: <`&#229; ,            > 60 E5 90 2C 04 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002042C90E560, 40 bytes long.
 Data: <&#224;&#211;&#145;,    @ &#146;,    > E0 D3 91 2C 04 02 00 00 40 13 92 2C 04 02 00 00 
{74} normal block at 0x000002042C91CEE0, 16 bytes long.
 Data: < &#234;r&#198;&#247;           > 80 EA 72 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002042C91D980, 16 bytes long.
 Data: <@&#233;r&#198;&#247;           > 40 E9 72 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002042C91CF30, 16 bytes long.
 Data: <&#248;Wo&#198;&#247;           > F8 57 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002042C91D610, 16 bytes long.
 Data: <&#216;Wo&#198;&#247;           > D8 57 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002042C91D520, 16 bytes long.
 Data: <P o&#198;&#247;           > 50 04 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002042C91DC50, 16 bytes long.
 Data: <0 o&#198;&#247;           > 30 04 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002042C91DCA0, 16 bytes long.
 Data: <&#224; o&#198;&#247;           > E0 02 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002042C91D750, 16 bytes long.
 Data: <  o&#198;&#247;           > 10 04 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002042C91D9D0, 16 bytes long.
 Data: <p o&#198;&#247;           > 70 04 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002042C91D0C0, 16 bytes long.
 Data: < &#192;m&#198;&#247;           > 18 C0 6D C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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