Task 38609646

Name MCL1_A13_A22_r0_2-QUICO_ATM_OpenFF_MCL1-1-6-RND2862_0
Workunit 31562664
Created 15 Apr 2026, 1:30:15 UTC
Sent 15 Apr 2026, 1:30:24 UTC
Report deadline 20 Apr 2026, 1:30:24 UTC
Received 15 Apr 2026, 7:00:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 1 hours 55 min 39 sec
CPU time 1 hours 51 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,076.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 517.41 MB
Peak swap size 12.84 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:58:14 (34520): wrapper (7.9.26016): starting
23:58:14 (34520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A22_0.pdb
QB_A13_A22_0.xml
QB_A13_A22.inpcrd
QB_A13_A22_input.yaml
QB_A13_A22.pdb
QB_A13_A22.prmtop
QB_A13_A22_sys.xml
run.bat
run.sh
23:58:15 (34520): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:58:15 (34520): 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
01:53:01 (34520): C:/Windows/system32/cmd.exe exited; CPU time 6714.156250
01:53:01 (34520): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 136310951 bytes.
Dumping objects ->
{3835495} normal block at 0x0000021C955577E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x0000021C95557770, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835473} normal block at 0x0000021C95557690, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835462} normal block at 0x0000021C955575B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835451} normal block at 0x0000021C955574D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835420} normal block at 0x0000021C97358CC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835407} normal block at 0x0000021C9554E720, 8 bytes long.
 Data: <  &#160;&#149;    > 00 00 A0 95 1C 02 00 00 
{3833967} normal block at 0x0000021C9554F300, 8 bytes long.
 Data: <&#224;S>&#151;    > E0 53 3E 97 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021C95541620, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021C95542700, 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 0x0000021C95558AB0, 16 bytes long.
 Data: <&#232;&#142;U&#149;            > E8 8E 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021C95558920, 16 bytes long.
 Data: <&#192;&#142;U&#149;            > C0 8E 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021C95550C90, 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 0x0000021C955588D0, 16 bytes long.
 Data: < &#142;U&#149;            > 98 8E 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021C95558880, 16 bytes long.
 Data: <p&#142;U&#149;            > 70 8E 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021C955586F0, 16 bytes long.
 Data: <H&#142;U&#149;            > 48 8E 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021C95558380, 16 bytes long.
 Data: < &#142;U&#149;            > 20 8E 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021C95557A10, 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 0x0000021C955582E0, 16 bytes long.
 Data: <H&#247;S&#149;            > 48 F7 53 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021C95550B10, 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 0x0000021C95557DE0, 16 bytes long.
 Data: < &#247;S&#149;            > 20 F7 53 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021C95558420, 16 bytes long.
 Data: <&#248;&#246;S&#149;            > F8 F6 53 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021C95557CA0, 16 bytes long.
 Data: <&#208;&#246;S&#149;            > D0 F6 53 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021C95558240, 16 bytes long.
 Data: <&#168;&#246;S&#149;            > A8 F6 53 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021C95557C50, 16 bytes long.
 Data: < &#246;S&#149;            > 80 F6 53 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021C95558330, 16 bytes long.
 Data: <X&#246;S&#149;            > 58 F6 53 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021C95550F30, 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 0x0000021C955581F0, 16 bytes long.
 Data: <0&#246;S&#149;            > 30 F6 53 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021C9553F630, 320 bytes long.
 Data: <&#240; U&#149;    0 U&#149;    > F0 81 55 95 1C 02 00 00 30 0F 55 95 1C 02 00 00 
{279} normal block at 0x0000021C955581A0, 16 bytes long.
 Data: < &#142;U&#149;            > 00 8E 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021C95558B50, 16 bytes long.
 Data: <&#216; U&#149;            > D8 8D 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021C95550DB0, 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 0x0000021C95558100, 16 bytes long.
 Data: <&#176; U&#149;            > B0 8D 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021C95550E70, 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 0x0000021C955587E0, 16 bytes long.
 Data: <&#248;&#140;U&#149;            > F8 8C 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021C95558290, 16 bytes long.
 Data: <&#208;&#140;U&#149;            > D0 8C 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021C95558A60, 16 bytes long.
 Data: <&#168;&#140;U&#149;            > A8 8C 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021C95558B00, 16 bytes long.
 Data: < &#140;U&#149;            > 80 8C 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021C95558970, 16 bytes long.
 Data: <X&#140;U&#149;            > 58 8C 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021C95558790, 16 bytes long.
 Data: <0&#140;U&#149;            > 30 8C 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021C95557D40, 16 bytes long.
 Data: < zU&#149;            > 80 7A 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021C95557A80, 40 bytes long.
 Data: <@}U&#149;    &#192;&#140;5&#151;    > 40 7D 55 95 1C 02 00 00 C0 8C 35 97 1C 02 00 00 
{265} normal block at 0x0000021C95558740, 16 bytes long.
 Data: < &#140;U&#149;            > 10 8C 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021C95558830, 16 bytes long.
 Data: <&#232;&#139;U&#149;            > E8 8B 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021C955513B0, 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 0x0000021C955589C0, 16 bytes long.
 Data: <&#192;&#139;U&#149;            > C0 8B 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021C95558BC0, 992 bytes long.
 Data: <&#192;&#137;U&#149;    &#176; U&#149;    > C0 89 55 95 1C 02 00 00 B0 13 55 95 1C 02 00 00 
{97} normal block at 0x0000021C95550AB0, 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 0x0000021C9554EEA0, 16 bytes long.
 Data: < %U&#149;            > 90 25 55 95 1C 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000021C95552590, 40 bytes long.
 Data: <&#160;&#238;T&#149;    &#176; U&#149;    > A0 EE 54 95 1C 02 00 00 B0 0A 55 95 1C 02 00 00 
{74} normal block at 0x0000021C9554E7C0, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021C9554F030, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021C9554EE50, 16 bytes long.
 Data: <&#248;W&#254;&#223;&#246;           > F8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021C9554E680, 16 bytes long.
 Data: <&#216;W&#254;&#223;&#246;           > D8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021C9554EE00, 16 bytes long.
 Data: <P &#254;&#223;&#246;           > 50 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021C9554E630, 16 bytes long.
 Data: <0 &#254;&#223;&#246;           > 30 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021C9554EDB0, 16 bytes long.
 Data: <&#224; &#254;&#223;&#246;           > E0 02 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021C9554ED60, 16 bytes long.
 Data: <  &#254;&#223;&#246;           > 10 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021C9554ED10, 16 bytes long.
 Data: <p &#254;&#223;&#246;           > 70 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021C9554ECC0, 16 bytes long.
 Data: < &#192;&#252;&#223;&#246;           > 18 C0 FC DF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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