Task 38637678

Name MCL1_RE_A33_A07_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND8033_1
Workunit 31578125
Created 29 Apr 2026, 19:17:19 UTC
Sent 29 Apr 2026, 19:17:21 UTC
Report deadline 4 May 2026, 19:17:21 UTC
Received 30 Apr 2026, 1:01:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 88340
Run time 4 hours 32 min 3 sec
CPU time 4 hours 20 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 483.13 MB
Peak swap size 6.52 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:29:47 (12488): wrapper (7.9.26016): starting
20:29:47 (12488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A07_0.pdb
QB_A33_A07_0.xml
QB_A33_A07.inpcrd
QB_A33_A07_input.yaml
QB_A33_A07.pdb
QB_A33_A07.prmtop
QB_A33_A07_sys.xml
run.bat
run.sh
20:29:48 (12488): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:29:48 (12488): 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\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:\ProgramData\BOINC\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
01:00:45 (12488): C:/Windows/system32/cmd.exe exited; CPU time 15624.218750
01:00:45 (12488): 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: 206518887 bytes.
Dumping objects ->
{3835307} normal block at 0x000001791F6B1730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x000001791DA24740, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x000001791DA246D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835274} normal block at 0x000001791DA24660, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x000001791DA245F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835232} normal block at 0x000001791F727DA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001791F73E6E0, 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) : {3835218} normal block at 0x000001791DA1D600, 8 bytes long.
 Data: <  &#253; y   > 00 00 FD 1D 79 01 00 00 
{3834571} normal block at 0x000001791F73E9A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001791DA1D100, 8 bytes long.
 Data: < &#214;&#160; y   > 20 D6 A0 1D 79 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001791DA11D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001791DA0F1F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001791DA25BB0, 16 bytes long.
 Data: <&#184;b&#162; y           > B8 62 A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001791DA25ED0, 16 bytes long.
 Data: < b&#162; y           > 90 62 A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001791DA20BA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001791DA25110, 16 bytes long.
 Data: <hb&#162; y           > 68 62 A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001791DA252F0, 16 bytes long.
 Data: <@b&#162; y           > 40 62 A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001791DA25CF0, 16 bytes long.
 Data: < b&#162; y           > 18 62 A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001791DA25E80, 16 bytes long.
 Data: <&#240;a&#162; y           > F0 61 A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001791DA24820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001791DA25930, 16 bytes long.
 Data: <  &#161; y           > 98 13 A1 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001791DA206C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001791DA258E0, 16 bytes long.
 Data: <p &#161; y           > 70 13 A1 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001791DA25520, 16 bytes long.
 Data: <H &#161; y           > 48 13 A1 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001791DA25E30, 16 bytes long.
 Data: <  &#161; y           > 20 13 A1 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001791DA25DE0, 16 bytes long.
 Data: <&#248; &#161; y           > F8 12 A1 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001791DA25250, 16 bytes long.
 Data: <&#208; &#161; y           > D0 12 A1 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001791DA25750, 16 bytes long.
 Data: <&#168; &#161; y           > A8 12 A1 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001791DA20A20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001791DA25840, 16 bytes long.
 Data: <  &#161; y           > 80 12 A1 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001791DA11280, 320 bytes long.
 Data: <@X&#162; y     &#162; y   > 40 58 A2 1D 79 01 00 00 20 0A A2 1D 79 01 00 00 
{274} normal block at 0x000001791DA257A0, 16 bytes long.
 Data: <&#208;a&#162; y           > D0 61 A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001791DA25020, 16 bytes long.
 Data: <&#168;a&#162; y           > A8 61 A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001791DA211A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001791DA25700, 16 bytes long.
 Data: < a&#162; y           > 80 61 A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001791DA20780, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001791DA25890, 16 bytes long.
 Data: <&#200;`&#162; y           > C8 60 A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001791DA256B0, 16 bytes long.
 Data: <&#160;`&#162; y           > A0 60 A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001791DA254D0, 16 bytes long.
 Data: <x`&#162; y           > 78 60 A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001791DA25200, 16 bytes long.
 Data: <P`&#162; y           > 50 60 A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001791DA255C0, 16 bytes long.
 Data: <(`&#162; y           > 28 60 A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001791DA251B0, 16 bytes long.
 Data: < `&#162; y           > 00 60 A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001791DA25480, 16 bytes long.
 Data: <&#192;C&#162; y           > C0 43 A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001791DA243C0, 40 bytes long.
 Data: < T&#162; y   &#160;}r y   > 80 54 A2 1D 79 01 00 00 A0 7D 72 1F 79 01 00 00 
{260} normal block at 0x000001791DA25610, 16 bytes long.
 Data: <&#224;_&#162; y           > E0 5F A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001791DA25CA0, 16 bytes long.
 Data: <&#184;_&#162; y           > B8 5F A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001791DA20AE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001791DA25D40, 16 bytes long.
 Data: < _&#162; y           > 90 5F A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001791DA25F90, 992 bytes long.
 Data: <@]&#162; y   &#224; &#162; y   > 40 5D A2 1D 79 01 00 00 E0 0A A2 1D 79 01 00 00 
{92} normal block at 0x000001791DA20EA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001791DA1D8D0, 16 bytes long.
 Data: <&#208; &#162; y           > D0 02 A2 1D 79 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001791DA202D0, 40 bytes long.
 Data: <&#208;&#216;&#161; y   &#160; &#162; y   > D0 D8 A1 1D 79 01 00 00 A0 0E A2 1D 79 01 00 00 
{69} normal block at 0x000001791DA1DAB0, 16 bytes long.
 Data: < &#234;&#220; &#247;           > 80 EA DC 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001791DA1DA60, 16 bytes long.
 Data: <@&#233;&#220; &#247;           > 40 E9 DC 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001791DA1D560, 16 bytes long.
 Data: <&#248;W&#217; &#247;           > F8 57 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001791DA1D290, 16 bytes long.
 Data: <&#216;W&#217; &#247;           > D8 57 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001791DA1D880, 16 bytes long.
 Data: <P &#217; &#247;           > 50 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001791DA1CDE0, 16 bytes long.
 Data: <0 &#217; &#247;           > 30 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001791DA1D5B0, 16 bytes long.
 Data: <&#224; &#217; &#247;           > E0 02 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001791DA1CD90, 16 bytes long.
 Data: <  &#217; &#247;           > 10 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001791DA1D1A0, 16 bytes long.
 Data: <p &#217; &#247;           > 70 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001791DA1D150, 16 bytes long.
 Data: < &#192;&#215; &#247;           > 18 C0 D7 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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