Task 38611165

Name MCL1_A41_A06_r0_4-QUICO_ATM_OpenFF_MCL1-2-6-RND9547_0
Workunit 31563944
Created 15 Apr 2026, 16:45:37 UTC
Sent 15 Apr 2026, 16:45:44 UTC
Report deadline 20 Apr 2026, 16:45:44 UTC
Received 16 Apr 2026, 2:31:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603954
Run time 5 hours 1 min 27 sec
CPU time 4 hours 27 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,169.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 483.14 MB
Peak swap size 12.64 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>7.24.5</core_client_version>
<![CDATA[
<stderr_txt>
14:30:05 (9372): wrapper (7.9.26016): starting
14:30:05 (9372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A06_0.pdb
QB_A41_A06_0.xml
QB_A41_A06.inpcrd
QB_A41_A06_input.yaml
QB_A41_A06.pdb
QB_A41_A06.prmtop
QB_A41_A06_sys.xml
run.bat
run.sh
14:30:06 (9372): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:30:06 (9372): 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
19:30:38 (9372): C:/Windows/system32/cmd.exe exited; CPU time 16077.718750
19:30:38 (9372): 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: 252478219 bytes.
Dumping objects ->
{3835273} normal block at 0x000001C0A2306F50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001C0A23075E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x000001C0A2307570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x000001C0A2307490, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001C0A2306C40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x000001C0A22AC100, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835185} normal block at 0x000001C0A05AAC70, 8 bytes long.
 Data: <  &#255;&#161;&#192;   > 00 00 FF A1 C0 01 00 00 
{3833951} normal block at 0x000001C0A05AA4A0, 8 bytes long.
 Data: <&#192; [&#160;&#192;   > C0 1B 5B A0 C0 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001C0A059F4C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C0A059FD70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001C0A05B26A0, 16 bytes long.
 Data: < 7[&#160;&#192;           > 98 37 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C0A05B2C90, 16 bytes long.
 Data: <p7[&#160;&#192;           > 70 37 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C0A05AE770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001C0A05B2740, 16 bytes long.
 Data: <H7[&#160;&#192;           > 48 37 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C0A05B2920, 16 bytes long.
 Data: < 7[&#160;&#192;           > 20 37 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C0A05B23D0, 16 bytes long.
 Data: <&#248;6[&#160;&#192;           > F8 36 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C0A05B2BA0, 16 bytes long.
 Data: <&#208;6[&#160;&#192;           > D0 36 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C0A05AC470, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001C0A05B2650, 16 bytes long.
 Data: <&#216;&#210;Y&#160;&#192;           > D8 D2 59 A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C0A05AE410, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001C0A05B21F0, 16 bytes long.
 Data: <&#176;&#210;Y&#160;&#192;           > B0 D2 59 A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C0A05B2E70, 16 bytes long.
 Data: < &#210;Y&#160;&#192;           > 88 D2 59 A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C0A05B2600, 16 bytes long.
 Data: <`&#210;Y&#160;&#192;           > 60 D2 59 A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C0A05B2100, 16 bytes long.
 Data: <8&#210;Y&#160;&#192;           > 38 D2 59 A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C0A05B2290, 16 bytes long.
 Data: < &#210;Y&#160;&#192;           > 10 D2 59 A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C0A05B2510, 16 bytes long.
 Data: <&#232;&#209;Y&#160;&#192;           > E8 D1 59 A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C0A05AE0B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001C0A05B2B50, 16 bytes long.
 Data: <&#192;&#209;Y&#160;&#192;           > C0 D1 59 A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C0A059D1C0, 320 bytes long.
 Data: <P+[&#160;&#192;   &#176;&#224;Z&#160;&#192;   > 50 2B 5B A0 C0 01 00 00 B0 E0 5A A0 C0 01 00 00 
{271} normal block at 0x000001C0A05B2E20, 16 bytes long.
 Data: <&#176;6[&#160;&#192;           > B0 36 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C0A05B25B0, 16 bytes long.
 Data: < 6[&#160;&#192;           > 88 36 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C0A05AE050, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001C0A05B2560, 16 bytes long.
 Data: <`6[&#160;&#192;           > 60 36 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C0A05ADFF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001C0A05B2240, 16 bytes long.
 Data: <&#168;5[&#160;&#192;           > A8 35 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C0A05B2F60, 16 bytes long.
 Data: < 5[&#160;&#192;           > 80 35 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C0A05B2A60, 16 bytes long.
 Data: <X5[&#160;&#192;           > 58 35 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C0A05B2F10, 16 bytes long.
 Data: <05[&#160;&#192;           > 30 35 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C0A05B28D0, 16 bytes long.
 Data: < 5[&#160;&#192;           > 08 35 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C0A05B20B0, 16 bytes long.
 Data: <&#224;4[&#160;&#192;           > E0 34 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C0A05B24C0, 16 bytes long.
 Data: <0&#198;Z&#160;&#192;           > 30 C6 5A A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C0A05AC630, 40 bytes long.
 Data: <&#192;$[&#160;&#192;    &#193;*&#162;&#192;   > C0 24 5B A0 C0 01 00 00 00 C1 2A A2 C0 01 00 00 
{257} normal block at 0x000001C0A05B2A10, 16 bytes long.
 Data: <&#192;4[&#160;&#192;           > C0 34 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C0A05B2880, 16 bytes long.
 Data: < 4[&#160;&#192;           > 98 34 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C0A05ADE10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001C0A05B2330, 16 bytes long.
 Data: <p4[&#160;&#192;           > 70 34 5B A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C0A05B3470, 992 bytes long.
 Data: <0#[&#160;&#192;    &#222;Z&#160;&#192;   > 30 23 5B A0 C0 01 00 00 10 DE 5A A0 C0 01 00 00 
{89} normal block at 0x000001C0A05ADE70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001C0A05AAC20, 16 bytes long.
 Data: < &#203;Z&#160;&#192;           > 00 CB 5A A0 C0 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001C0A05ACB00, 40 bytes long.
 Data: < &#172;Z&#160;&#192;   p&#222;Z&#160;&#192;   > 20 AC 5A A0 C0 01 00 00 70 DE 5A A0 C0 01 00 00 
{66} normal block at 0x000001C0A05AAE50, 16 bytes long.
 Data: < &#234; (&#247;           > 80 EA 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C0A05AA360, 16 bytes long.
 Data: <@&#233; (&#247;           > 40 E9 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C0A05AABD0, 16 bytes long.
 Data: <&#248;W (&#247;           > F8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C0A05AA540, 16 bytes long.
 Data: <&#216;W (&#247;           > D8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C0A05AA7C0, 16 bytes long.
 Data: <P  (&#247;           > 50 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C0A05AA720, 16 bytes long.
 Data: <0  (&#247;           > 30 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C0A05AAB80, 16 bytes long.
 Data: <&#224;  (&#247;           > E0 02 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C0A05AAB30, 16 bytes long.
 Data: <   (&#247;           > 10 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C0A05AA9F0, 16 bytes long.
 Data: <p  (&#247;           > 70 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C0A05AAF40, 16 bytes long.
 Data: < &#192; (&#247;           > 18 C0 12 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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