Task 38612240

Name MCL1_A20_A09_r0_2-QUICO_ATM_OpenFF_MCL1-3-6-RND9370_0
Workunit 31564875
Created 16 Apr 2026, 4:39:00 UTC
Sent 16 Apr 2026, 4:39:05 UTC
Report deadline 21 Apr 2026, 4:39:05 UTC
Received 17 Apr 2026, 4:32:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652062
Run time 5 hours 23 min 32 sec
CPU time 5 hours 23 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 516.17 MB
Peak swap size 18.66 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
01:14:58 (14012): wrapper (7.9.26016): starting
01:14:58 (14012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
01:15:00 (14012): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:15:01 (14012): 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\004\slots\2\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\004\slots\2\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
06:31:19 (14012): C:/Windows/system32/cmd.exe exited; CPU time 19412.921875
06:31:19 (14012): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 579164055 bytes.
Dumping objects ->
{3835279} normal block at 0x00000237D61C6860, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835268} normal block at 0x00000237D80C1EB0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835257} normal block at 0x00000237D80C2210, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835246} normal block at 0x00000237D80C1BB0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x00000237D80C27B0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835204} normal block at 0x00000237D61C70B0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835193} normal block at 0x00000237D61ED130, 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) : {3835190} normal block at 0x00000237D6197650, 8 bytes long.
 Data: <   &#214;7   > 00 00 16 D6 37 02 00 00 
{3834554} normal block at 0x00000237D61ED540, 140 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 0x00000237D6198320, 8 bytes long.
 Data: <p  &#216;7   > 70 0E 0D D8 37 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000237D619D4F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000237D618AC00, 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 0x00000237D61A4120, 16 bytes long.
 Data: < F &#214;7           > 98 46 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000237D61A3450, 16 bytes long.
 Data: <pF &#214;7           > 70 46 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000237D619D9B0, 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 0x00000237D61A3AE0, 16 bytes long.
 Data: <HF &#214;7           > 48 46 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000237D61A3680, 16 bytes long.
 Data: < F &#214;7           > 20 46 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000237D61A4210, 16 bytes long.
 Data: <&#248;E &#214;7           > F8 45 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000237D61A3A40, 16 bytes long.
 Data: <&#208;E &#214;7           > D0 45 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000237D619C3A0, 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 0x00000237D61A39F0, 16 bytes long.
 Data: < &#204; &#214;7           > 18 CC 18 D6 37 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000237D619D890, 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 0x00000237D61A3DB0, 16 bytes long.
 Data: <&#240;&#203; &#214;7           > F0 CB 18 D6 37 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000237D61A3A90, 16 bytes long.
 Data: <&#200;&#203; &#214;7           > C8 CB 18 D6 37 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000237D61A3810, 16 bytes long.
 Data: <&#160;&#203; &#214;7           > A0 CB 18 D6 37 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000237D61A4030, 16 bytes long.
 Data: <x&#203; &#214;7           > 78 CB 18 D6 37 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000237D61A3F90, 16 bytes long.
 Data: <P&#203; &#214;7           > 50 CB 18 D6 37 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000237D61A3860, 16 bytes long.
 Data: <(&#203; &#214;7           > 28 CB 18 D6 37 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000237D619E370, 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 0x00000237D61A3C20, 16 bytes long.
 Data: < &#203; &#214;7           > 00 CB 18 D6 37 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000237D618CB00, 320 bytes long.
 Data: < < &#214;7   p&#227; &#214;7   > 20 3C 1A D6 37 02 00 00 70 E3 19 D6 37 02 00 00 
{270} normal block at 0x00000237D61A3540, 16 bytes long.
 Data: <&#176;E &#214;7           > B0 45 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000237D61A3630, 16 bytes long.
 Data: < E &#214;7           > 88 45 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000237D619D7D0, 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 0x00000237D61A39A0, 16 bytes long.
 Data: <`E &#214;7           > 60 45 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000237D619E2B0, 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 0x00000237D61A3950, 16 bytes long.
 Data: <&#168;D &#214;7           > A8 44 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000237D61A3D10, 16 bytes long.
 Data: < D &#214;7           > 80 44 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000237D61A3B30, 16 bytes long.
 Data: <XD &#214;7           > 58 44 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000237D61A4170, 16 bytes long.
 Data: <0D &#214;7           > 30 44 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000237D61A3720, 16 bytes long.
 Data: < D &#214;7           > 08 44 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000237D61A3F40, 16 bytes long.
 Data: <&#224;C &#214;7           > E0 43 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000237D61A4260, 16 bytes long.
 Data: < &#196; &#214;7           > 80 C4 19 D6 37 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000237D619C480, 40 bytes long.
 Data: <`B &#214;7   &#176;p &#214;7   > 60 42 1A D6 37 02 00 00 B0 70 1C D6 37 02 00 00 
{256} normal block at 0x00000237D61A41C0, 16 bytes long.
 Data: <&#192;C &#214;7           > C0 43 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000237D61A38B0, 16 bytes long.
 Data: < C &#214;7           > 98 43 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000237D619D8F0, 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 0x00000237D61A40D0, 16 bytes long.
 Data: <pC &#214;7           > 70 43 1A D6 37 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000237D61A4370, 992 bytes long.
 Data: <&#208;@ &#214;7   &#240;&#216; &#214;7   > D0 40 1A D6 37 02 00 00 F0 D8 19 D6 37 02 00 00 
{88} normal block at 0x00000237D619DD10, 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 0x00000237D61976A0, 16 bytes long.
 Data: <@&#198; &#214;7           > 40 C6 19 D6 37 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000237D619C640, 40 bytes long.
 Data: <&#160;v &#214;7    &#221; &#214;7   > A0 76 19 D6 37 02 00 00 10 DD 19 D6 37 02 00 00 
{65} normal block at 0x00000237D61976F0, 16 bytes long.
 Data: < &#234;&#194;&#166;&#246;           > 80 EA C2 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000237D6197A10, 16 bytes long.
 Data: <@&#233;&#194;&#166;&#246;           > 40 E9 C2 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000237D6197E70, 16 bytes long.
 Data: <&#248;W&#191;&#166;&#246;           > F8 57 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000237D6197510, 16 bytes long.
 Data: <&#216;W&#191;&#166;&#246;           > D8 57 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000237D6197790, 16 bytes long.
 Data: <P &#191;&#166;&#246;           > 50 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000237D61981E0, 16 bytes long.
 Data: <0 &#191;&#166;&#246;           > 30 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000237D6197DD0, 16 bytes long.
 Data: <&#224; &#191;&#166;&#246;           > E0 02 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000237D6197470, 16 bytes long.
 Data: <  &#191;&#166;&#246;           > 10 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000237D6197D80, 16 bytes long.
 Data: <p &#191;&#166;&#246;           > 70 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000237D6197CE0, 16 bytes long.
 Data: < &#192;&#189;&#166;&#246;           > 18 C0 BD A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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