Task 38612009

Name MCL1_A20_A09_r0_3-QUICO_ATM_OpenFF_MCL1-5-6-RND4590_1
Workunit 31564647
Created 16 Apr 2026, 1:59:51 UTC
Sent 16 Apr 2026, 1:59:56 UTC
Report deadline 21 Apr 2026, 1:59:56 UTC
Received 16 Apr 2026, 11:38:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 527233
Run time 7 hours 8 min 25 sec
CPU time 7 hours 0 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,399.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 472.95 MB
Peak swap size 6.51 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:16:09 (7660): wrapper (7.9.26016): starting
00:16:09 (7660): 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
00:16:10 (7660): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:16:10 (7660): 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\14\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\14\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
07:37:34 (7660): C:/Windows/system32/cmd.exe exited; CPU time 25204.093750
07:37:34 (7660): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 322516573 bytes.
Dumping objects ->
{3835219} normal block at 0x000001D7300CD1A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001D7300CCCD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001D7300CCFE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001D7300CC3A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001D72E67AE80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001D730111D50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001D73012BD00, 102 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) : {3835130} normal block at 0x000001D72E676DE0, 8 bytes long.
 Data: <   0&#215;   > 00 00 00 30 D7 01 00 00 
{3834526} normal block at 0x000001D73012C5F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001D72E676160, 8 bytes long.
 Data: <&#224;  0&#215;   > E0 1B 17 30 D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001D72E67FB10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D72E665C70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001D72E681320, 16 bytes long.
 Data: < 2h.&#215;           > 98 32 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D72E681280, 16 bytes long.
 Data: <p2h.&#215;           > 70 32 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D72E67C240, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001D72E6811E0, 16 bytes long.
 Data: <H2h.&#215;           > 48 32 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D72E681190, 16 bytes long.
 Data: < 2h.&#215;           > 20 32 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D72E681460, 16 bytes long.
 Data: <&#248;1h.&#215;           > F8 31 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D72E681140, 16 bytes long.
 Data: <&#208;1h.&#215;           > D0 31 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D72E67ADA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001D72E6810F0, 16 bytes long.
 Data: < \f.&#215;           > 08 5C 66 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D72E67CAE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001D72E681370, 16 bytes long.
 Data: <&#224;[f.&#215;           > E0 5B 66 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D72E6810A0, 16 bytes long.
 Data: <&#184;[f.&#215;           > B8 5B 66 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D72E681410, 16 bytes long.
 Data: < [f.&#215;           > 90 5B 66 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D72E681050, 16 bytes long.
 Data: <h[f.&#215;           > 68 5B 66 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D72E6815A0, 16 bytes long.
 Data: <@[f.&#215;           > 40 5B 66 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D72E680F60, 16 bytes long.
 Data: < [f.&#215;           > 18 5B 66 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D72E67CF00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001D72E680F10, 16 bytes long.
 Data: <&#240;Zf.&#215;           > F0 5A 66 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D72E665AF0, 320 bytes long.
 Data: <  h.&#215;    &#207;g.&#215;   > 10 0F 68 2E D7 01 00 00 00 CF 67 2E D7 01 00 00 
{268} normal block at 0x000001D72E680E70, 16 bytes long.
 Data: <&#176;1h.&#215;           > B0 31 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D72E680D30, 16 bytes long.
 Data: < 1h.&#215;           > 88 31 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D72E67CB40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001D72E680CE0, 16 bytes long.
 Data: <`1h.&#215;           > 60 31 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D72E67C960, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001D72E680DD0, 16 bytes long.
 Data: <&#168;0h.&#215;           > A8 30 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D72E680C90, 16 bytes long.
 Data: < 0h.&#215;           > 80 30 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D72E680C40, 16 bytes long.
 Data: <X0h.&#215;           > 58 30 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D72E6813C0, 16 bytes long.
 Data: <00h.&#215;           > 30 30 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D72E681870, 16 bytes long.
 Data: < 0h.&#215;           > 08 30 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D72E681A50, 16 bytes long.
 Data: <&#224;/h.&#215;           > E0 2F 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D72E681A00, 16 bytes long.
 Data: <P&#179;g.&#215;           > 50 B3 67 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D72E67B350, 40 bytes long.
 Data: <  h.&#215;   P  0&#215;   > 00 1A 68 2E D7 01 00 00 50 1D 11 30 D7 01 00 00 
{254} normal block at 0x000001D72E681960, 16 bytes long.
 Data: <&#192;/h.&#215;           > C0 2F 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D72E6812D0, 16 bytes long.
 Data: < /h.&#215;           > 98 2F 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D72E67CD80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001D72E681AA0, 16 bytes long.
 Data: <p/h.&#215;           > 70 2F 68 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D72E682F70, 992 bytes long.
 Data: <&#160; h.&#215;    &#205;g.&#215;   > A0 1A 68 2E D7 01 00 00 80 CD 67 2E D7 01 00 00 
{86} normal block at 0x000001D72E67C540, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001D72E676930, 16 bytes long.
 Data: < &#178;g.&#215;           > 00 B2 67 2E D7 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001D72E67B200, 40 bytes long.
 Data: <0ig.&#215;   @&#197;g.&#215;   > 30 69 67 2E D7 01 00 00 40 C5 67 2E D7 01 00 00 
{63} normal block at 0x000001D72E676C00, 16 bytes long.
 Data: < &#234;ij&#247;           > 80 EA 69 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D72E676E30, 16 bytes long.
 Data: <@&#233;ij&#247;           > 40 E9 69 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D72E676A70, 16 bytes long.
 Data: <&#248;Wfj&#247;           > F8 57 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D72E676390, 16 bytes long.
 Data: <&#216;Wfj&#247;           > D8 57 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D72E676E80, 16 bytes long.
 Data: <P fj&#247;           > 50 04 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D72E676D90, 16 bytes long.
 Data: <0 fj&#247;           > 30 04 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D72E676430, 16 bytes long.
 Data: <&#224; fj&#247;           > E0 02 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D72E676070, 16 bytes long.
 Data: <  fj&#247;           > 10 04 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D72E6765C0, 16 bytes long.
 Data: <p fj&#247;           > 70 04 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D72E676020, 16 bytes long.
 Data: < &#192;dj&#247;           > 18 C0 64 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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