Task 38626697

Name MCL1_RE_A20_A16_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-0-6-RND3219_1
Workunit 31576280
Created 24 Apr 2026, 9:27:00 UTC
Sent 24 Apr 2026, 9:28:22 UTC
Report deadline 29 Apr 2026, 9:28:22 UTC
Received 24 Apr 2026, 16:18:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 491403
Run time 2 hours 18 min 1 sec
CPU time 2 hours 15 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,335.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 493.09 MB
Peak swap size 12.56 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:00:30 (21932): wrapper (7.9.26016): starting
16:00:30 (21932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A16_0.pdb
QB_A20_A16_0.xml
QB_A20_A16.inpcrd
QB_A20_A16_input.yaml
QB_A20_A16.pdb
QB_A20_A16.prmtop
QB_A20_A16_sys.xml
run.bat
run.sh
16:00:31 (21932): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:00:31 (21932): 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\3\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\3\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
18:17:46 (21932): C:/Windows/system32/cmd.exe exited; CPU time 8114.156250
18:17:46 (21932): 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: 129189045 bytes.
Dumping objects ->
{3835281} normal block at 0x00000200947093D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x0000020094709210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000020094708FE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x0000020094709C90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x0000020094708E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x000002009643B690, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x000002009644E5D0, 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) : {3835192} normal block at 0x00000200946DDA20, 8 bytes long.
 Data: <  h&#148;    > 00 00 68 94 00 02 00 00 
{3834568} normal block at 0x000002009644F2E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000200946DD5C0, 8 bytes long.
 Data: < CL&#150;    > 00 43 4C 96 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000200946D1520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000200946D1D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000200946E6140, 16 bytes long.
 Data: <Xln&#148;            > 58 6C 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000200946E62D0, 16 bytes long.
 Data: <0ln&#148;            > 30 6C 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000200946E19B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000200946E60F0, 16 bytes long.
 Data: < ln&#148;            > 08 6C 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000200946E6640, 16 bytes long.
 Data: <&#224;kn&#148;            > E0 6B 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000200946E60A0, 16 bytes long.
 Data: <&#184;kn&#148;            > B8 6B 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000200946E5DD0, 16 bytes long.
 Data: < kn&#148;            > 90 6B 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000200946E3F50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000200946E63C0, 16 bytes long.
 Data: < &#182;l&#148;            > 08 B6 6C 94 00 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000200946E1050, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000200946E5F10, 16 bytes long.
 Data: <&#224;&#181;l&#148;            > E0 B5 6C 94 00 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000200946E5EC0, 16 bytes long.
 Data: <&#184;&#181;l&#148;            > B8 B5 6C 94 00 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000200946E6690, 16 bytes long.
 Data: < &#181;l&#148;            > 90 B5 6C 94 00 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000200946E5FB0, 16 bytes long.
 Data: <h&#181;l&#148;            > 68 B5 6C 94 00 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000200946E6280, 16 bytes long.
 Data: <@&#181;l&#148;            > 40 B5 6C 94 00 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000200946E61E0, 16 bytes long.
 Data: < &#181;l&#148;            > 18 B5 6C 94 00 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000200946E1A10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000200946E65F0, 16 bytes long.
 Data: <&#240;&#180;l&#148;            > F0 B4 6C 94 00 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000200946CB4F0, 320 bytes long.
 Data: <&#240;en&#148;      n&#148;    > F0 65 6E 94 00 02 00 00 10 1A 6E 94 00 02 00 00 
{277} normal block at 0x00000200946E6370, 16 bytes long.
 Data: <pkn&#148;            > 70 6B 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000200946E65A0, 16 bytes long.
 Data: <Hkn&#148;            > 48 6B 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000200946E1AD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000200946E6820, 16 bytes long.
 Data: < kn&#148;            > 20 6B 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000200946E0D50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000200946E5CE0, 16 bytes long.
 Data: <hjn&#148;            > 68 6A 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000200946E5B00, 16 bytes long.
 Data: <@jn&#148;            > 40 6A 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000200946E6050, 16 bytes long.
 Data: < jn&#148;            > 18 6A 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000200946E5F60, 16 bytes long.
 Data: <&#240;in&#148;            > F0 69 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000200946E6000, 16 bytes long.
 Data: <&#200;in&#148;            > C8 69 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000200946E67D0, 16 bytes long.
 Data: <&#160;in&#148;            > A0 69 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000200946E5BF0, 16 bytes long.
 Data: < An&#148;            > 80 41 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000200946E4180, 40 bytes long.
 Data: <&#240;[n&#148;     &#182;C&#150;    > F0 5B 6E 94 00 02 00 00 90 B6 43 96 00 02 00 00 
{263} normal block at 0x00000200946E6500, 16 bytes long.
 Data: < in&#148;            > 80 69 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000200946E5E70, 16 bytes long.
 Data: <Xin&#148;            > 58 69 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000200946E1410, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000200946E6870, 16 bytes long.
 Data: <0in&#148;            > 30 69 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000200946E6930, 992 bytes long.
 Data: <phn&#148;      n&#148;    > 70 68 6E 94 00 02 00 00 10 14 6E 94 00 02 00 00 
{95} normal block at 0x00000200946E1B90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000200946DDBB0, 16 bytes long.
 Data: <&#208;Bn&#148;            > D0 42 6E 94 00 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000200946E42D0, 40 bytes long.
 Data: <&#176;&#219;m&#148;      n&#148;    > B0 DB 6D 94 00 02 00 00 90 1B 6E 94 00 02 00 00 
{72} normal block at 0x00000200946DDCA0, 16 bytes long.
 Data: < &#234;s&#251;&#247;           > 80 EA 73 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000200946DDB60, 16 bytes long.
 Data: <@&#233;s&#251;&#247;           > 40 E9 73 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000200946DD340, 16 bytes long.
 Data: <&#248;Wp&#251;&#247;           > F8 57 70 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000200946DD7F0, 16 bytes long.
 Data: <&#216;Wp&#251;&#247;           > D8 57 70 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000200946DDE80, 16 bytes long.
 Data: <P p&#251;&#247;           > 50 04 70 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000200946DDF20, 16 bytes long.
 Data: <0 p&#251;&#247;           > 30 04 70 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000200946DD2F0, 16 bytes long.
 Data: <&#224; p&#251;&#247;           > E0 02 70 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000200946DDC50, 16 bytes long.
 Data: <  p&#251;&#247;           > 10 04 70 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000200946DD1B0, 16 bytes long.
 Data: <p p&#251;&#247;           > 70 04 70 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000200946DD570, 16 bytes long.
 Data: < &#192;n&#251;&#247;           > 18 C0 6E FB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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