Task 38621164

Name MCL1_A30_A15_r0_1-QUICO_ATM_OpenFF_MCL1-3-6-RND0128_1
Workunit 31562678
Created 20 Apr 2026, 1:42:04 UTC
Sent 20 Apr 2026, 1:42:06 UTC
Report deadline 25 Apr 2026, 1:42:06 UTC
Received 20 Apr 2026, 12:30:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 1 hours 59 min 37 sec
CPU time 1 hours 57 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 468.81 MB
Peak swap size 6.53 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:33:53 (35676): wrapper (7.9.26016): starting
20:33:53 (35676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A15_0.pdb
QB_A30_A15_0.xml
QB_A30_A15.inpcrd
QB_A30_A15_input.yaml
QB_A30_A15.pdb
QB_A30_A15.prmtop
QB_A30_A15_sys.xml
run.bat
run.sh
20:33:54 (35676): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:33:54 (35676): 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\1\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\1\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
22:32:51 (35676): C:/Windows/system32/cmd.exe exited; CPU time 7071.250000
22:32:51 (35676): 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: 188592381 bytes.
Dumping objects ->
{3835628} normal block at 0x00000134556E9220, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x0000013453A358A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x0000013453A35830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x0000013453A357C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x0000013453A35BB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x000001345569AF90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x00000134556AFB60, 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) : {3835539} normal block at 0x0000013453A2E0A0, 8 bytes long.
 Data: <  &#224;S4   > 00 00 E0 53 34 01 00 00 
{3834728} normal block at 0x00000134556AFA00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000013453A2DC40, 8 bytes long.
 Data: <0QrU4   > 30 51 72 55 34 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000013453A22800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000013453A1E930, 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 0x0000013453A365A0, 16 bytes long.
 Data: <hu&#163;S4           > 68 75 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000013453A36550, 16 bytes long.
 Data: <@u&#163;S4           > 40 75 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000013453A2FD90, 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 0x0000013453A366E0, 16 bytes long.
 Data: < u&#163;S4           > 18 75 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000013453A36C30, 16 bytes long.
 Data: <&#240;t&#163;S4           > F0 74 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013453A36AF0, 16 bytes long.
 Data: <&#200;t&#163;S4           > C8 74 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013453A37130, 16 bytes long.
 Data: <&#160;t&#163;S4           > A0 74 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013453A359F0, 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 0x0000013453A36E60, 16 bytes long.
 Data: < 	&#162;S4           > 98 09 A2 53 34 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013453A30A50, 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 0x0000013453A36AA0, 16 bytes long.
 Data: <p	&#162;S4           > 70 09 A2 53 34 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013453A364B0, 16 bytes long.
 Data: <H	&#162;S4           > 48 09 A2 53 34 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013453A369B0, 16 bytes long.
 Data: < 	&#162;S4           > 20 09 A2 53 34 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013453A37090, 16 bytes long.
 Data: <&#248; &#162;S4           > F8 08 A2 53 34 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013453A36B90, 16 bytes long.
 Data: <&#208; &#162;S4           > D0 08 A2 53 34 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013453A36960, 16 bytes long.
 Data: <&#168; &#162;S4           > A8 08 A2 53 34 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013453A30450, 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 0x0000013453A36A50, 16 bytes long.
 Data: <  &#162;S4           > 80 08 A2 53 34 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013453A20880, 320 bytes long.
 Data: <Pj&#163;S4   P &#163;S4   > 50 6A A3 53 34 01 00 00 50 04 A3 53 34 01 00 00 
{279} normal block at 0x0000013453A37040, 16 bytes long.
 Data: < t&#163;S4           > 80 74 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013453A36B40, 16 bytes long.
 Data: <Xt&#163;S4           > 58 74 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013453A30570, 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 0x0000013453A36F00, 16 bytes long.
 Data: <0t&#163;S4           > 30 74 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013453A30870, 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 0x0000013453A36460, 16 bytes long.
 Data: <xs&#163;S4           > 78 73 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013453A36FF0, 16 bytes long.
 Data: <Ps&#163;S4           > 50 73 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013453A36410, 16 bytes long.
 Data: <(s&#163;S4           > 28 73 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013453A363C0, 16 bytes long.
 Data: < s&#163;S4           > 00 73 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013453A37180, 16 bytes long.
 Data: <&#216;r&#163;S4           > D8 72 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013453A36320, 16 bytes long.
 Data: <&#176;r&#163;S4           > B0 72 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013453A362D0, 16 bytes long.
 Data: < Y&#163;S4           > 80 59 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013453A35980, 40 bytes long.
 Data: <&#208;b&#163;S4    &#175;iU4   > D0 62 A3 53 34 01 00 00 90 AF 69 55 34 01 00 00 
{265} normal block at 0x0000013453A36EB0, 16 bytes long.
 Data: < r&#163;S4           > 90 72 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013453A36FA0, 16 bytes long.
 Data: <hr&#163;S4           > 68 72 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013453A301B0, 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 0x0000013453A367D0, 16 bytes long.
 Data: <@r&#163;S4           > 40 72 A3 53 34 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013453A37240, 992 bytes long.
 Data: <&#208;g&#163;S4   &#176; &#163;S4   > D0 67 A3 53 34 01 00 00 B0 01 A3 53 34 01 00 00 
{97} normal block at 0x0000013453A2FFD0, 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 0x0000013453A2D9C0, 16 bytes long.
 Data: <&#176;&#219;&#161;S4           > B0 DB A1 53 34 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000013453A1DBB0, 40 bytes long.
 Data: <&#192;&#217;&#162;S4   &#208;&#255;&#162;S4   > C0 D9 A2 53 34 01 00 00 D0 FF A2 53 34 01 00 00 
{74} normal block at 0x0000013453A2E280, 16 bytes long.
 Data: < &#234;@&#156;&#246;           > 80 EA 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000013453A2E230, 16 bytes long.
 Data: <@&#233;@&#156;&#246;           > 40 E9 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000013453A2E460, 16 bytes long.
 Data: <&#248;W=&#156;&#246;           > F8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000013453A2E730, 16 bytes long.
 Data: <&#216;W=&#156;&#246;           > D8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013453A2D970, 16 bytes long.
 Data: <P =&#156;&#246;           > 50 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013453A2E190, 16 bytes long.
 Data: <0 =&#156;&#246;           > 30 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013453A2DB50, 16 bytes long.
 Data: <&#224; =&#156;&#246;           > E0 02 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013453A2E690, 16 bytes long.
 Data: <  =&#156;&#246;           > 10 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013453A2E410, 16 bytes long.
 Data: <p =&#156;&#246;           > 70 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013453A2D920, 16 bytes long.
 Data: < &#192;;&#156;&#246;           > 18 C0 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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