Task 38640777

Name MCL1_RE_A33_A38_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-4-6-RND6592_0
Workunit 31588081
Created 1 May 2026, 21:47:08 UTC
Sent 1 May 2026, 21:47:12 UTC
Report deadline 6 May 2026, 21:47:12 UTC
Received 2 May 2026, 9:36:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 561721
Run time 3 hours 1 min
CPU time 2 hours 52 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,148.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 493.21 MB
Peak swap size 17.19 GB
Peak disk usage 4.30 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
01:24:45 (14200): wrapper (7.9.26016): starting
01:24:45 (14200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A38_0.pdb
QB_A33_A38_0.xml
QB_A33_A38.inpcrd
QB_A33_A38_input.yaml
QB_A33_A38.pdb
QB_A33_A38.prmtop
QB_A33_A38_sys.xml
run.bat
run.sh
01:24:46 (14200): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:24:46 (14200): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835539} normal block at 0x0000021393767EF0, 8 bytes long.
 Data: <  t     > 00 00 74 93 13 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x0000021395642790, 1080 bytes long.
 Data: < ,              > 84 2C 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021393773360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:42:51 (12852): wrapper (7.9.26016): starting
08:42:51 (12852): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
11:35:33 (12852): C:/Windows/system32/cmd.exe exited; CPU time 10346.734375
11:35:33 (12852): 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: 170661500 bytes.
Dumping objects ->
{3850311} normal block at 0x000001E8CBA773B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850300} normal block at 0x000001E8CBA76E00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850289} normal block at 0x000001E8CBA778F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850278} normal block at 0x000001E8CBA76A10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850267} normal block at 0x000001E8CBA76CB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850236} normal block at 0x000001E8CD7CCFE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850225} normal block at 0x000001E8CD82E0B0, 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) : {3850222} normal block at 0x000001E8CBA46A80, 8 bytes long.
 Data: <  &#157;&#203;&#232;   > 00 00 9D CB E8 01 00 00 
{3849402} normal block at 0x000001E8CD82DDF0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848650} normal block at 0x000001E8CBA46FD0, 8 bytes long.
 Data: <p&#232;U&#205;&#232;   > 70 E8 55 CD E8 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001E8CBA52750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E8CBA35E10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001E8CBA537E0, 16 bytes long.
 Data: <HH&#165;&#203;&#232;           > 48 48 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E8CBA54230, 16 bytes long.
 Data: < H&#165;&#203;&#232;           > 20 48 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E8CBA4BEA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001E8CBA54370, 16 bytes long.
 Data: <&#248;G&#165;&#203;&#232;           > F8 47 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E8CBA541E0, 16 bytes long.
 Data: <&#208;G&#165;&#203;&#232;           > D0 47 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E8CBA54050, 16 bytes long.
 Data: <&#168;G&#165;&#203;&#232;           > A8 47 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E8CBA54320, 16 bytes long.
 Data: < G&#165;&#203;&#232;           > 80 47 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E8CBA4CFB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001E8CBA54000, 16 bytes long.
 Data: <&#168;]&#163;&#203;&#232;           > A8 5D A3 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E8CBA4B660, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001E8CBA53EC0, 16 bytes long.
 Data: < ]&#163;&#203;&#232;           > 80 5D A3 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E8CBA53830, 16 bytes long.
 Data: <X]&#163;&#203;&#232;           > 58 5D A3 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E8CBA53D30, 16 bytes long.
 Data: <0]&#163;&#203;&#232;           > 30 5D A3 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E8CBA54140, 16 bytes long.
 Data: < ]&#163;&#203;&#232;           > 08 5D A3 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E8CBA53AB0, 16 bytes long.
 Data: <&#224;\&#163;&#203;&#232;           > E0 5C A3 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E8CBA53CE0, 16 bytes long.
 Data: <&#184;\&#163;&#203;&#232;           > B8 5C A3 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E8CBA4B5A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001E8CBA53920, 16 bytes long.
 Data: < \&#163;&#203;&#232;           > 90 5C A3 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E8CBA35C90, 320 bytes long.
 Data: < 9&#165;&#203;&#232;   &#160;&#181;&#164;&#203;&#232;   > 20 39 A5 CB E8 01 00 00 A0 B5 A4 CB E8 01 00 00 
{279} normal block at 0x000001E8CBA536A0, 16 bytes long.
 Data: <`G&#165;&#203;&#232;           > 60 47 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E8CBA542D0, 16 bytes long.
 Data: <8G&#165;&#203;&#232;           > 38 47 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E8CBA4BB40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001E8CBA53E20, 16 bytes long.
 Data: < G&#165;&#203;&#232;           > 10 47 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E8CBA4C3E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001E8CBA53790, 16 bytes long.
 Data: <XF&#165;&#203;&#232;           > 58 46 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E8CBA53A60, 16 bytes long.
 Data: <0F&#165;&#203;&#232;           > 30 46 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E8CBA53FB0, 16 bytes long.
 Data: < F&#165;&#203;&#232;           > 08 46 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E8CBA538D0, 16 bytes long.
 Data: <&#224;E&#165;&#203;&#232;           > E0 45 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E8CBA540A0, 16 bytes long.
 Data: <&#184;E&#165;&#203;&#232;           > B8 45 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E8CBA53560, 16 bytes long.
 Data: < E&#165;&#203;&#232;           > 90 45 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E8CBA54410, 16 bytes long.
 Data: < &#208;&#164;&#203;&#232;           > 90 D0 A4 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E8CBA4D090, 40 bytes long.
 Data: < D&#165;&#203;&#232;   &#224;&#207;|&#205;&#232;   > 10 44 A5 CB E8 01 00 00 E0 CF 7C CD E8 01 00 00 
{265} normal block at 0x000001E8CBA53F60, 16 bytes long.
 Data: <pE&#165;&#203;&#232;           > 70 45 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E8CBA536F0, 16 bytes long.
 Data: <HE&#165;&#203;&#232;           > 48 45 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E8CBA4BF60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001E8CBA53880, 16 bytes long.
 Data: < E&#165;&#203;&#232;           > 20 45 A5 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E8CBA54520, 992 bytes long.
 Data: < 8&#165;&#203;&#232;   `&#191;&#164;&#203;&#232;   > 80 38 A5 CB E8 01 00 00 60 BF A4 CB E8 01 00 00 
{97} normal block at 0x000001E8CBA4C2C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001E8CBA46EE0, 16 bytes long.
 Data: <`&#206;&#164;&#203;&#232;           > 60 CE A4 CB E8 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001E8CBA4CE60, 40 bytes long.
 Data: <&#224;n&#164;&#203;&#232;   &#192;&#194;&#164;&#203;&#232;   > E0 6E A4 CB E8 01 00 00 C0 C2 A4 CB E8 01 00 00 
{74} normal block at 0x000001E8CBA47570, 16 bytes long.
 Data: < &#234;&#206;	&#247;           > 80 EA CE 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E8CBA47520, 16 bytes long.
 Data: <@&#233;&#206;	&#247;           > 40 E9 CE 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E8CBA46A30, 16 bytes long.
 Data: <&#248;W&#203;	&#247;           > F8 57 CB 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E8CBA473E0, 16 bytes long.
 Data: <&#216;W&#203;	&#247;           > D8 57 CB 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E8CBA47390, 16 bytes long.
 Data: <P &#203;	&#247;           > 50 04 CB 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E8CBA468A0, 16 bytes long.
 Data: <0 &#203;	&#247;           > 30 04 CB 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E8CBA47020, 16 bytes long.
 Data: <&#224; &#203;	&#247;           > E0 02 CB 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E8CBA47200, 16 bytes long.
 Data: <  &#203;	&#247;           > 10 04 CB 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E8CBA47110, 16 bytes long.
 Data: <p &#203;	&#247;           > 70 04 CB 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E8CBA46800, 16 bytes long.
 Data: < &#192;&#201;	&#247;           > 18 C0 C9 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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