Task 38602432

Name MCL1_A26_A28_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND0514_0
Workunit 31556840
Created 10 Apr 2026, 1:48:19 UTC
Sent 10 Apr 2026, 1:48:26 UTC
Report deadline 15 Apr 2026, 1:48:26 UTC
Received 10 Apr 2026, 13:23:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 5 hours 23 min 15 sec
CPU time 5 hours 23 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 517.46 MB
Peak swap size 24.75 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:08:12 (2924): wrapper (7.9.26016): starting
10:08:12 (2924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A28_0.pdb
QB_A26_A28_0.xml
QB_A26_A28.inpcrd
QB_A26_A28_input.yaml
QB_A26_A28.pdb
QB_A26_A28.prmtop
QB_A26_A28_sys.xml
run.bat
run.sh
10:08:13 (2924): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:08:13 (2924): 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\68\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\68\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
15:22:33 (2924): C:/Windows/system32/cmd.exe exited; CPU time 19395.703125
15:22:33 (2924): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 412974537 bytes.
Dumping objects ->
{3835225} normal block at 0x000001D769197EF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001D7691983C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001D769198430, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000001D769197C50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001D76745E670, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000001D7691DFAD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001D7674AA190, 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) : {3835136} normal block at 0x000001D767456950, 8 bytes long.
 Data: <  6g&#215;   > 00 00 36 67 D7 01 00 00 
{3834534} normal block at 0x000001D7674A98A0, 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 0x000001D767457170, 8 bytes long.
 Data: <&#240;&#245;#i&#215;   > F0 F5 23 69 D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001D76745E8E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D76744BBE0, 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 0x000001D767460370, 16 bytes long.
 Data: <&#248; Fg&#215;           > F8 12 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D76745FF60, 16 bytes long.
 Data: <&#208; Fg&#215;           > D0 12 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D76745AA20, 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 0x000001D7674606E0, 16 bytes long.
 Data: <&#168; Fg&#215;           > A8 12 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D767460690, 16 bytes long.
 Data: <  Fg&#215;           > 80 12 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D76745FEC0, 16 bytes long.
 Data: <X Fg&#215;           > 58 12 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D767460640, 16 bytes long.
 Data: <0 Fg&#215;           > 30 12 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D76745E210, 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 0x000001D7674601E0, 16 bytes long.
 Data: <&#248;&#248;Eg&#215;           > F8 F8 45 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D76745A060, 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 0x000001D76745FE20, 16 bytes long.
 Data: <&#208;&#248;Eg&#215;           > D0 F8 45 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D767460320, 16 bytes long.
 Data: <&#168;&#248;Eg&#215;           > A8 F8 45 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D7674605A0, 16 bytes long.
 Data: < &#248;Eg&#215;           > 80 F8 45 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D7674605F0, 16 bytes long.
 Data: <X&#248;Eg&#215;           > 58 F8 45 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D76745FDD0, 16 bytes long.
 Data: <0&#248;Eg&#215;           > 30 F8 45 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D767460820, 16 bytes long.
 Data: < &#248;Eg&#215;           > 08 F8 45 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D76745AE40, 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 0x000001D767460550, 16 bytes long.
 Data: <&#224;&#247;Eg&#215;           > E0 F7 45 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D76745F7E0, 320 bytes long.
 Data: <P Fg&#215;   @&#174;Eg&#215;   > 50 05 46 67 D7 01 00 00 40 AE 45 67 D7 01 00 00 
{270} normal block at 0x000001D76745FAB0, 16 bytes long.
 Data: <  Fg&#215;           > 10 12 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D76745FCE0, 16 bytes long.
 Data: <&#232; Fg&#215;           > E8 11 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D76745AC60, 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 0x000001D7674602D0, 16 bytes long.
 Data: <&#192; Fg&#215;           > C0 11 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D76745A480, 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 0x000001D76745FBF0, 16 bytes long.
 Data: <  Fg&#215;           > 08 11 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D76745FA60, 16 bytes long.
 Data: <&#224; Fg&#215;           > E0 10 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D7674603C0, 16 bytes long.
 Data: <&#184; Fg&#215;           > B8 10 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D76745FF10, 16 bytes long.
 Data: <  Fg&#215;           > 90 10 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D76745FBA0, 16 bytes long.
 Data: <h Fg&#215;           > 68 10 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D76745FC90, 16 bytes long.
 Data: <@ Fg&#215;           > 40 10 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D767460230, 16 bytes long.
 Data: <&#224;&#223;Eg&#215;           > E0 DF 45 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D76745DFE0, 40 bytes long.
 Data: <0 Fg&#215;   &#208;&#250; i&#215;   > 30 02 46 67 D7 01 00 00 D0 FA 1D 69 D7 01 00 00 
{256} normal block at 0x000001D767460140, 16 bytes long.
 Data: <  Fg&#215;           > 20 10 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D767460000, 16 bytes long.
 Data: <&#248; Fg&#215;           > F8 0F 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D76745A2A0, 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 0x000001D76745FE70, 16 bytes long.
 Data: <&#208; Fg&#215;           > D0 0F 46 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D767460FD0, 992 bytes long.
 Data: <p&#254;Eg&#215;   &#160;&#162;Eg&#215;   > 70 FE 45 67 D7 01 00 00 A0 A2 45 67 D7 01 00 00 
{88} normal block at 0x000001D76745A840, 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 0x000001D767456F90, 16 bytes long.
 Data: <0&#225;Eg&#215;           > 30 E1 45 67 D7 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001D76745E130, 40 bytes long.
 Data: < oEg&#215;   @&#168;Eg&#215;   > 90 6F 45 67 D7 01 00 00 40 A8 45 67 D7 01 00 00 
{65} normal block at 0x000001D7674577B0, 16 bytes long.
 Data: < &#234;&#185;1&#247;           > 80 EA B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D7674573A0, 16 bytes long.
 Data: <@&#233;&#185;1&#247;           > 40 E9 B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D767456A90, 16 bytes long.
 Data: <&#248;W&#182;1&#247;           > F8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D7674575D0, 16 bytes long.
 Data: <&#216;W&#182;1&#247;           > D8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D767456C70, 16 bytes long.
 Data: <P &#182;1&#247;           > 50 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D767457120, 16 bytes long.
 Data: <0 &#182;1&#247;           > 30 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D7674572B0, 16 bytes long.
 Data: <&#224; &#182;1&#247;           > E0 02 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D7674576C0, 16 bytes long.
 Data: <  &#182;1&#247;           > 10 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D767457580, 16 bytes long.
 Data: <p &#182;1&#247;           > 70 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D7674569A0, 16 bytes long.
 Data: < &#192;&#180;1&#247;           > 18 C0 B4 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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