Task 38609869

Name MCL1_A24_A32_r0_4-QUICO_ATM_OpenFF_MCL1-1-6-RND7805_0
Workunit 31562860
Created 15 Apr 2026, 3:41:47 UTC
Sent 15 Apr 2026, 3:41:59 UTC
Report deadline 20 Apr 2026, 3:41:59 UTC
Received 15 Apr 2026, 8:19:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652042
Run time 3 hours 6 min 6 sec
CPU time 3 hours 3 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,074.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 515.08 MB
Peak swap size 12.84 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
22:13:29 (24424): wrapper (7.9.26016): starting
22:13:29 (24424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
22:13:30 (24424): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:13:30 (24424): 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\BOINC2\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\BOINC2\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
01:18:46 (24424): C:/Windows/system32/cmd.exe exited; CPU time 10999.656250
01:18:46 (24424): 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: 165252335 bytes.
Dumping objects ->
{3835650} normal block at 0x0000020FC10A6440, 48 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835639} normal block at 0x0000020FBF283DF0, 48 bytes long.
 Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835628} normal block at 0x0000020FBF283C30, 48 bytes long.
 Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61 
{3835617} normal block at 0x0000020FBF283BC0, 48 bytes long.
 Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x0000020FBF283B50, 48 bytes long.
 Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61 
{3835575} normal block at 0x0000020FC1056EA0, 64 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835562} normal block at 0x0000020FBF27D840, 8 bytes long.
 Data: <  j&#191;    > 00 00 6A BF 0F 02 00 00 
{3833961} normal block at 0x0000020FBF27D7F0, 8 bytes long.
 Data: < &#233;5&#191;    > 90 E9 35 BF 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020FBF2716E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020FBF26E8B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000020FBF284AE0, 16 bytes long.
 Data: <8W(&#191;            > 38 57 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020FBF2849A0, 16 bytes long.
 Data: < W(&#191;            > 10 57 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020FBF280810, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000020FBF284BD0, 16 bytes long.
 Data: <&#232;V(&#191;            > E8 56 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020FBF284950, 16 bytes long.
 Data: <&#192;V(&#191;            > C0 56 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020FBF2849F0, 16 bytes long.
 Data: < V(&#191;            > 98 56 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020FBF284DB0, 16 bytes long.
 Data: <pV(&#191;            > 70 56 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020FBF283E60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000020FBF284590, 16 bytes long.
 Data: <x&'&#191;            > 78 26 27 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020FBF280C90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000020FBF285080, 16 bytes long.
 Data: <P&'&#191;            > 50 26 27 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020FBF284EF0, 16 bytes long.
 Data: <(&'&#191;            > 28 26 27 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020FBF284900, 16 bytes long.
 Data: < &'&#191;            > 00 26 27 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020FBF284680, 16 bytes long.
 Data: <&#216;%'&#191;            > D8 25 27 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020FBF284FE0, 16 bytes long.
 Data: <&#176;%'&#191;            > B0 25 27 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020FBF284A90, 16 bytes long.
 Data: < %'&#191;            > 88 25 27 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020FBF281050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000020FBF284450, 16 bytes long.
 Data: <`%'&#191;            > 60 25 27 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020FBF272560, 320 bytes long.
 Data: <PD(&#191;    P (&#191;    > 50 44 28 BF 0F 02 00 00 50 10 28 BF 0F 02 00 00 
{276} normal block at 0x0000020FBF285170, 16 bytes long.
 Data: <PV(&#191;            > 50 56 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020FBF2844F0, 16 bytes long.
 Data: <(V(&#191;            > 28 56 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020FBF280F90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000020FBF285030, 16 bytes long.
 Data: < V(&#191;            > 00 56 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020FBF280ED0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000020FBF285120, 16 bytes long.
 Data: <HU(&#191;            > 48 55 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020FBF284720, 16 bytes long.
 Data: < U(&#191;            > 20 55 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020FBF2846D0, 16 bytes long.
 Data: <&#248;T(&#191;            > F8 54 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020FBF284540, 16 bytes long.
 Data: <&#208;T(&#191;            > D0 54 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020FBF284E00, 16 bytes long.
 Data: <&#168;T(&#191;            > A8 54 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020FBF2847C0, 16 bytes long.
 Data: < T(&#191;            > 80 54 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020FBF2851C0, 16 bytes long.
 Data: < =(&#191;            > 80 3D 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020FBF283D80, 40 bytes long.
 Data: <&#192;Q(&#191;    &#160;n &#193;    > C0 51 28 BF 0F 02 00 00 A0 6E 05 C1 0F 02 00 00 
{262} normal block at 0x0000020FBF284A40, 16 bytes long.
 Data: <`T(&#191;            > 60 54 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020FBF284EA0, 16 bytes long.
 Data: <8T(&#191;            > 38 54 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020FBF281170, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000020FBF284F90, 16 bytes long.
 Data: < T(&#191;            > 10 54 28 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020FBF285410, 992 bytes long.
 Data: < O(&#191;    p (&#191;    > 90 4F 28 BF 0F 02 00 00 70 11 28 BF 0F 02 00 00 
{94} normal block at 0x0000020FBF2816B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000020FBF27DCA0, 16 bytes long.
 Data: <`&#211;&&#191;            > 60 D3 26 BF 0F 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000020FBF26D360, 40 bytes long.
 Data: <&#160;&#220;'&#191;    &#176; (&#191;    > A0 DC 27 BF 0F 02 00 00 B0 16 28 BF 0F 02 00 00 
{71} normal block at 0x0000020FBF27D020, 16 bytes long.
 Data: < &#234;&#139;&#134;&#247;           > 80 EA 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020FBF27CF80, 16 bytes long.
 Data: <@&#233;&#139;&#134;&#247;           > 40 E9 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020FBF27D7A0, 16 bytes long.
 Data: <&#248;W &#134;&#247;           > F8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020FBF27DB10, 16 bytes long.
 Data: <&#216;W &#134;&#247;           > D8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020FBF27CFD0, 16 bytes long.
 Data: <P  &#134;&#247;           > 50 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020FBF27D8E0, 16 bytes long.
 Data: <0  &#134;&#247;           > 30 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020FBF27D750, 16 bytes long.
 Data: <&#224;  &#134;&#247;           > E0 02 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020FBF27CF30, 16 bytes long.
 Data: <   &#134;&#247;           > 10 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020FBF27CE90, 16 bytes long.
 Data: <p  &#134;&#247;           > 70 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020FBF27D9D0, 16 bytes long.
 Data: < &#192;&#134;&#134;&#247;           > 18 C0 86 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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