Task 38612927

Name MCL1_A03_A40_r0_4-QUICO_ATM_OpenFF_MCL1-2-6-RND7336_0
Workunit 31565483
Created 16 Apr 2026, 13:32:47 UTC
Sent 16 Apr 2026, 13:32:48 UTC
Report deadline 21 Apr 2026, 13:32:48 UTC
Received 17 Apr 2026, 5:24:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 3 hours 52 min 9 sec
CPU time 3 hours 27 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 538.84 MB
Peak swap size 12.74 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:32:38 (27512): wrapper (7.9.26016): starting
03:32:38 (27512): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A40_0.pdb
QB_A03_A40_0.xml
QB_A03_A40.inpcrd
QB_A03_A40_input.yaml
QB_A03_A40.pdb
QB_A03_A40.prmtop
QB_A03_A40_sys.xml
run.bat
run.sh
03:32:39 (27512): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:32:39 (27512): 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\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:\Boinc\005\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
07:24:01 (27512): C:/Windows/system32/cmd.exe exited; CPU time 12449.171875
07:24:01 (27512): 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: 434803199 bytes.
Dumping objects ->
{3835554} normal block at 0x000002663C7406C0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835543} normal block at 0x000002663E520C30, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x000002663E521890, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835521} normal block at 0x000002663E521E90, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835510} normal block at 0x000002663E520E10, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835479} normal block at 0x000002663C740650, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835468} normal block at 0x000002663C7AA090, 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) : {3835465} normal block at 0x000002663C73DE80, 8 bytes long.
 Data: <  n<f   > 00 00 6E 3C 66 02 00 00 
{3834689} normal block at 0x000002663C7A9FC0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002663C73DFC0, 8 bytes long.
 Data: <P&#215;r<f   > 50 D7 72 3C 66 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002663C730A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002663C731E10, 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 0x000002663C746200, 16 bytes long.
 Data: <8ft<f           > 38 66 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002663C745710, 16 bytes long.
 Data: < ft<f           > 10 66 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002663C741600, 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 0x000002663C746070, 16 bytes long.
 Data: <&#232;et<f           > E8 65 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002663C746020, 16 bytes long.
 Data: <&#192;et<f           > C0 65 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002663C745B70, 16 bytes long.
 Data: < et<f           > 98 65 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002663C745F80, 16 bytes long.
 Data: <pet<f           > 70 65 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002663C7408F0, 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 0x000002663C745990, 16 bytes long.
 Data: <&#184; s<f           > B8 07 73 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002663C741900, 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 0x000002663C7461B0, 16 bytes long.
 Data: <  s<f           > 90 07 73 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002663C7456C0, 16 bytes long.
 Data: <h s<f           > 68 07 73 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002663C745940, 16 bytes long.
 Data: <@ s<f           > 40 07 73 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002663C745EE0, 16 bytes long.
 Data: <  s<f           > 18 07 73 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002663C745850, 16 bytes long.
 Data: <&#240; s<f           > F0 06 73 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002663C745C10, 16 bytes long.
 Data: <&#200; s<f           > C8 06 73 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002663C740FA0, 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 0x000002663C745E90, 16 bytes long.
 Data: <&#160; s<f           > A0 06 73 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002663C7306A0, 320 bytes long.
 Data: < ^t<f   &#160; t<f   > 90 5E 74 3C 66 02 00 00 A0 0F 74 3C 66 02 00 00 
{276} normal block at 0x000002663C745490, 16 bytes long.
 Data: <Pet<f           > 50 65 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002663C745E40, 16 bytes long.
 Data: <(et<f           > 28 65 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002663C741300, 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 0x000002663C745DA0, 16 bytes long.
 Data: < et<f           > 00 65 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002663C740A60, 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 0x000002663C746160, 16 bytes long.
 Data: <Hdt<f           > 48 64 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002663C745800, 16 bytes long.
 Data: < dt<f           > 20 64 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002663C7457B0, 16 bytes long.
 Data: <&#248;ct<f           > F8 63 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002663C745DF0, 16 bytes long.
 Data: <&#208;ct<f           > D0 63 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002663C7455D0, 16 bytes long.
 Data: <&#168;ct<f           > A8 63 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002663C745BC0, 16 bytes long.
 Data: < ct<f           > 80 63 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002663C745CB0, 16 bytes long.
 Data: <  t<f           > 10 08 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002663C740810, 40 bytes long.
 Data: <&#176;\t<f   P t<f   > B0 5C 74 3C 66 02 00 00 50 06 74 3C 66 02 00 00 
{262} normal block at 0x000002663C745760, 16 bytes long.
 Data: <`ct<f           > 60 63 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002663C745FD0, 16 bytes long.
 Data: <8ct<f           > 38 63 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002663C7411E0, 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 0x000002663C746250, 16 bytes long.
 Data: < ct<f           > 10 63 74 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002663C746310, 992 bytes long.
 Data: <Pbt<f   &#224; t<f   > 50 62 74 3C 66 02 00 00 E0 11 74 3C 66 02 00 00 
{94} normal block at 0x000002663C741180, 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 0x000002663C73DF20, 16 bytes long.
 Data: < &#228;r<f           > 10 E4 72 3C 66 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002663C72E410, 40 bytes long.
 Data: < &#223;s<f     t<f   > 20 DF 73 3C 66 02 00 00 80 11 74 3C 66 02 00 00 
{71} normal block at 0x000002663C73D0C0, 16 bytes long.
 Data: < &#234;&#222;&#170;&#246;           > 80 EA DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002663C73DD40, 16 bytes long.
 Data: <@&#233;&#222;&#170;&#246;           > 40 E9 DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002663C73DC50, 16 bytes long.
 Data: <&#248;W&#219;&#170;&#246;           > F8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002663C73D1B0, 16 bytes long.
 Data: <&#216;W&#219;&#170;&#246;           > D8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002663C73DD90, 16 bytes long.
 Data: <P &#219;&#170;&#246;           > 50 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002663C73D070, 16 bytes long.
 Data: <0 &#219;&#170;&#246;           > 30 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002663C73DCF0, 16 bytes long.
 Data: <&#224; &#219;&#170;&#246;           > E0 02 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002663C73D2A0, 16 bytes long.
 Data: <  &#219;&#170;&#246;           > 10 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002663C73D160, 16 bytes long.
 Data: <p &#219;&#170;&#246;           > 70 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002663C73DCA0, 16 bytes long.
 Data: < &#192;&#217;&#170;&#246;           > 18 C0 D9 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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