Task 38626584

Name MCL1_RE_A42_A32_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-0-6-RND1644_0
Workunit 31576679
Created 24 Apr 2026, 9:20:08 UTC
Sent 24 Apr 2026, 9:24:20 UTC
Report deadline 29 Apr 2026, 9:24:20 UTC
Received 24 Apr 2026, 18:06:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 163955
Run time 2 hours 3 min 37 sec
CPU time 1 hours 52 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,720.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.06 MB
Peak swap size 8.10 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:02:40 (43036): wrapper (7.9.26016): starting
18:02:40 (43036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A32_0.pdb
QB_A42_A32_0.xml
QB_A42_A32.inpcrd
QB_A42_A32_input.yaml
QB_A42_A32.pdb
QB_A42_A32.prmtop
QB_A42_A32_sys.xml
run.bat
run.sh
18:02:41 (43036): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:02:41 (43036): 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 'G:\PROGRAM1\BOINC\DATA\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 'G:\PROGRAM1\BOINC\DATA\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
20:05:47 (43036): C:/Windows/system32/cmd.exe exited; CPU time 6736.640625
20:05:47 (43036): 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: 126554845 bytes.
Dumping objects ->
{3835280} normal block at 0x000001E3F00AF070, 48 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835269} normal block at 0x000001E3F00AEB30, 48 bytes long.
 Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835258} normal block at 0x000001E3EE3B5D40, 48 bytes long.
 Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C 
{3835247} normal block at 0x000001E3EE3B6280, 48 bytes long.
 Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835236} normal block at 0x000001E3EE3B5F70, 48 bytes long.
 Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41 
{3835205} normal block at 0x000001E3F00F7910, 64 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835194} normal block at 0x000001E3F010FED0, 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) : {3835191} normal block at 0x000001E3EE3AE1A0, 8 bytes long.
 Data: <  7&#238;&#227;   > 00 00 37 EE E3 01 00 00 
{3834568} normal block at 0x000001E3F01103A0, 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 0x000001E3EE3ADFC0, 8 bytes long.
 Data: <&#160;V;&#238;&#227;   > A0 56 3B EE E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E3EE3A1DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E3EE3A2D40, 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 0x000001E3EE3B6C70, 16 bytes long.
 Data: < y;&#238;&#227;           > 18 79 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E3EE3B6BD0, 16 bytes long.
 Data: <&#240;x;&#238;&#227;           > F0 78 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E3EE3B0190, 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 0x000001E3EE3B7170, 16 bytes long.
 Data: <&#200;x;&#238;&#227;           > C8 78 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E3EE3B7300, 16 bytes long.
 Data: <&#160;x;&#238;&#227;           > A0 78 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E3EE3B6950, 16 bytes long.
 Data: <xx;&#238;&#227;           > 78 78 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E3EE3B6B80, 16 bytes long.
 Data: <Px;&#238;&#227;           > 50 78 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E3EE3B5F00, 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 0x000001E3EE3B6CC0, 16 bytes long.
 Data: <&#200;d;&#238;&#227;           > C8 64 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E3EE3B0370, 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 0x000001E3EE3B6680, 16 bytes long.
 Data: <&#160;d;&#238;&#227;           > A0 64 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E3EE3B6900, 16 bytes long.
 Data: <xd;&#238;&#227;           > 78 64 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E3EE3B6B30, 16 bytes long.
 Data: <Pd;&#238;&#227;           > 50 64 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E3EE3B6630, 16 bytes long.
 Data: <(d;&#238;&#227;           > 28 64 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E3EE3B7490, 16 bytes long.
 Data: < d;&#238;&#227;           > 00 64 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E3EE3B70D0, 16 bytes long.
 Data: <&#216;c;&#238;&#227;           > D8 63 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E3EE3B00D0, 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 0x000001E3EE3B7120, 16 bytes long.
 Data: <&#176;c;&#238;&#227;           > B0 63 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E3EE3B63B0, 320 bytes long.
 Data: < q;&#238;&#227;   &#208; ;&#238;&#227;   > 20 71 3B EE E3 01 00 00 D0 00 3B EE E3 01 00 00 
{277} normal block at 0x000001E3EE3B7350, 16 bytes long.
 Data: <0x;&#238;&#227;           > 30 78 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E3EE3B6D60, 16 bytes long.
 Data: < x;&#238;&#227;           > 08 78 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E3EE3B0AF0, 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 0x000001E3EE3B6720, 16 bytes long.
 Data: <&#224;w;&#238;&#227;           > E0 77 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E3EE3B0310, 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 0x000001E3EE3B7530, 16 bytes long.
 Data: <(w;&#238;&#227;           > 28 77 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E3EE3B6A90, 16 bytes long.
 Data: < w;&#238;&#227;           > 00 77 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E3EE3B6FE0, 16 bytes long.
 Data: <&#216;v;&#238;&#227;           > D8 76 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E3EE3B6AE0, 16 bytes long.
 Data: <&#176;v;&#238;&#227;           > B0 76 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E3EE3B6D10, 16 bytes long.
 Data: < v;&#238;&#227;           > 88 76 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E3EE3B7080, 16 bytes long.
 Data: <`v;&#238;&#227;           > 60 76 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E3EE3B71C0, 16 bytes long.
 Data: < ^;&#238;&#227;           > 20 5E 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E3EE3B5E20, 40 bytes long.
 Data: <&#192;q;&#238;&#227;    y &#240;&#227;   > C0 71 3B EE E3 01 00 00 10 79 0F F0 E3 01 00 00 
{263} normal block at 0x000001E3EE3B6E00, 16 bytes long.
 Data: <@v;&#238;&#227;           > 40 76 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E3EE3B6F40, 16 bytes long.
 Data: < v;&#238;&#227;           > 18 76 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E3EE3B0CD0, 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 0x000001E3EE3B69A0, 16 bytes long.
 Data: <&#240;u;&#238;&#227;           > F0 75 3B EE E3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E3EE3B75F0, 992 bytes long.
 Data: <&#160;i;&#238;&#227;   &#208; ;&#238;&#227;   > A0 69 3B EE E3 01 00 00 D0 0C 3B EE E3 01 00 00 
{95} normal block at 0x000001E3EE3B0C10, 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 0x000001E3EE3AE6F0, 16 bytes long.
 Data: <P&#245;9&#238;&#227;           > 50 F5 39 EE E3 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E3EE39F550, 40 bytes long.
 Data: <&#240;&#230;:&#238;&#227;     ;&#238;&#227;   > F0 E6 3A EE E3 01 00 00 10 0C 3B EE E3 01 00 00 
{72} normal block at 0x000001E3EE3AE0B0, 16 bytes long.
 Data: < &#234;&#192;&#181;&#246;           > 80 EA C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E3EE3AE290, 16 bytes long.
 Data: <@&#233;&#192;&#181;&#246;           > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E3EE3ADD40, 16 bytes long.
 Data: <&#248;W&#189;&#181;&#246;           > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E3EE3AE790, 16 bytes long.
 Data: <&#216;W&#189;&#181;&#246;           > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E3EE3AE650, 16 bytes long.
 Data: <P &#189;&#181;&#246;           > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E3EE3AE5B0, 16 bytes long.
 Data: <0 &#189;&#181;&#246;           > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E3EE3AE060, 16 bytes long.
 Data: <&#224; &#189;&#181;&#246;           > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E3EE3AE560, 16 bytes long.
 Data: <  &#189;&#181;&#246;           > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E3EE3AEB00, 16 bytes long.
 Data: <p &#189;&#181;&#246;           > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E3EE3AE880, 16 bytes long.
 Data: < &#192;&#187;&#181;&#246;           > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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