Task 38610861

Name MCL1_A38_A24_r0_5-QUICO_ATM_OpenFF_MCL1-4-6-RND0397_0
Workunit 31563685
Created 15 Apr 2026, 13:43:49 UTC
Sent 15 Apr 2026, 13:43:53 UTC
Report deadline 20 Apr 2026, 13:43:53 UTC
Received 15 Apr 2026, 17:45:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 2 hours 29 min 53 sec
CPU time 2 hours 29 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 427.01 MB
Peak swap size 6.60 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:19:50 (2752): wrapper (7.9.26016): starting
17:19:50 (2752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A24_0.pdb
QB_A38_A24_0.xml
QB_A38_A24.inpcrd
QB_A38_A24_input.yaml
QB_A38_A24.pdb
QB_A38_A24.prmtop
QB_A38_A24_sys.xml
run.bat
run.sh
17:19:51 (2752): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:19:51 (2752): 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
19:45:07 (2752): C:/Windows/system32/cmd.exe exited; CPU time 8993.437500
19:45:07 (2752): 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: 114100387 bytes.
Dumping objects ->
{3835214} normal block at 0x000002158CE30AE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000002158CE31020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000002158CE316B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835181} normal block at 0x000002158CE307D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x000002158CE30D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835139} normal block at 0x000002158CEDB680, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835128} normal block at 0x000002158CED0A60, 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) : {3835125} normal block at 0x000002158B3A74D0, 8 bytes long.
 Data: <  4&#139;    > 00 00 34 8B 15 02 00 00 
{3834527} normal block at 0x000002158CED0CD0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002158B3A73E0, 8 bytes long.
 Data: < &#233;H&#139;    > 80 E9 48 8B 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002158B3B0E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002158B398DF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002158B3B2A70, 16 bytes long.
 Data: <&#216;6;&#139;            > D8 36 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002158B3B1EE0, 16 bytes long.
 Data: <&#176;6;&#139;            > B0 36 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002158B3AD670, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002158B3B2980, 16 bytes long.
 Data: < 6;&#139;            > 88 36 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002158B3B2890, 16 bytes long.
 Data: <`6;&#139;            > 60 36 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002158B3B2840, 16 bytes long.
 Data: <86;&#139;            > 38 36 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002158B3B24D0, 16 bytes long.
 Data: < 6;&#139;            > 10 36 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002158B3AC0B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002158B3B2480, 16 bytes long.
 Data: <&#184;&#208;:&#139;            > B8 D0 3A 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002158B3ADCD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002158B3B2A20, 16 bytes long.
 Data: < &#208;:&#139;            > 90 D0 3A 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002158B3B1E90, 16 bytes long.
 Data: <h&#208;:&#139;            > 68 D0 3A 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002158B3B2340, 16 bytes long.
 Data: <@&#208;:&#139;            > 40 D0 3A 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002158B3B29D0, 16 bytes long.
 Data: < &#208;:&#139;            > 18 D0 3A 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002158B3B2070, 16 bytes long.
 Data: <&#240;&#207;:&#139;            > F0 CF 3A 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002158B3B22A0, 16 bytes long.
 Data: <&#200;&#207;:&#139;            > C8 CF 3A 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002158B3AD790, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002158B3B1FD0, 16 bytes long.
 Data: <&#160;&#207;:&#139;            > A0 CF 3A 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002158B3ACFA0, 320 bytes long.
 Data: <&#208; ;&#139;     &#215;:&#139;    > D0 1F 3B 8B 15 02 00 00 90 D7 3A 8B 15 02 00 00 
{268} normal block at 0x000002158B3B2B60, 16 bytes long.
 Data: <&#240;5;&#139;            > F0 35 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002158B3B27F0, 16 bytes long.
 Data: <&#200;5;&#139;            > C8 35 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002158B3ADA30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002158B3B2930, 16 bytes long.
 Data: <&#160;5;&#139;            > A0 35 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002158B3ADC70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002158B3B2AC0, 16 bytes long.
 Data: <&#232;4;&#139;            > E8 34 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002158B3B22F0, 16 bytes long.
 Data: <&#192;4;&#139;            > C0 34 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002158B3B28E0, 16 bytes long.
 Data: < 4;&#139;            > 98 34 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002158B3B21B0, 16 bytes long.
 Data: <p4;&#139;            > 70 34 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002158B3B2250, 16 bytes long.
 Data: <H4;&#139;            > 48 34 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002158B3B2660, 16 bytes long.
 Data: < 4;&#139;            > 20 34 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002158B3B1F80, 16 bytes long.
 Data: <&#240;&#190;:&#139;            > F0 BE 3A 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002158B3ABEF0, 40 bytes long.
 Data: <  ;&#139;     &#182;&#237;&#140;    > 80 1F 3B 8B 15 02 00 00 80 B6 ED 8C 15 02 00 00 
{254} normal block at 0x000002158B3B2610, 16 bytes long.
 Data: < 4;&#139;            > 00 34 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002158B3B2700, 16 bytes long.
 Data: <&#216;3;&#139;            > D8 33 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002158B3AD850, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002158B3B2750, 16 bytes long.
 Data: <&#176;3;&#139;            > B0 33 3B 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002158B3B33B0, 992 bytes long.
 Data: <P';&#139;    P&#216;:&#139;    > 50 27 3B 8B 15 02 00 00 50 D8 3A 8B 15 02 00 00 
{86} normal block at 0x000002158B3AD910, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002158B3A78E0, 16 bytes long.
 Data: <p&#194;:&#139;            > 70 C2 3A 8B 15 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002158B3AC270, 40 bytes long.
 Data: <&#224;x:&#139;     &#217;:&#139;    > E0 78 3A 8B 15 02 00 00 10 D9 3A 8B 15 02 00 00 
{63} normal block at 0x000002158B3A7430, 16 bytes long.
 Data: < &#234;&#150;H&#246;           > 80 EA 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002158B3A7750, 16 bytes long.
 Data: <@&#233;&#150;H&#246;           > 40 E9 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002158B3A7700, 16 bytes long.
 Data: <&#248;W&#147;H&#246;           > F8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002158B3A7B60, 16 bytes long.
 Data: <&#216;W&#147;H&#246;           > D8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002158B3A7660, 16 bytes long.
 Data: <P &#147;H&#246;           > 50 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002158B3A76B0, 16 bytes long.
 Data: <0 &#147;H&#246;           > 30 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002158B3A7B10, 16 bytes long.
 Data: <&#224; &#147;H&#246;           > E0 02 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002158B3A7200, 16 bytes long.
 Data: <  &#147;H&#246;           > 10 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002158B3A79D0, 16 bytes long.
 Data: <p &#147;H&#246;           > 70 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002158B3A8010, 16 bytes long.
 Data: < &#192;&#145;H&#246;           > 18 C0 91 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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