Task 38622937

Name MCL1_A01_A09_r0_4-QUICO_ATM_OpenFF_MCL1-5-6-RND4422_0
Workunit 31573624
Created 21 Apr 2026, 2:04:44 UTC
Sent 21 Apr 2026, 2:04:50 UTC
Report deadline 26 Apr 2026, 2:04:50 UTC
Received 21 Apr 2026, 5:38:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609285
Run time 1 hours 32 min 20 sec
CPU time 1 hours 29 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 111,639.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 531.49 MB
Peak swap size 12.97 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:06:03 (45592): wrapper (7.9.26016): starting
21:06:03 (45592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A09_0.pdb
QB_A01_A09_0.xml
QB_A01_A09.inpcrd
QB_A01_A09_input.yaml
QB_A01_A09.pdb
QB_A01_A09.prmtop
QB_A01_A09_sys.xml
run.bat
run.sh
21:06:04 (45592): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:06:04 (45592): 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
22:37:49 (45592): C:/Windows/system32/cmd.exe exited; CPU time 5379.062500
22:37:49 (45592): 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: 92359483 bytes.
Dumping objects ->
{3835200} normal block at 0x000002B8E0E04F70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000002B8E0E05050, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x000002B8E0E05210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835167} normal block at 0x000002B8E0E04E90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835156} normal block at 0x000002B8E0E04E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835125} normal block at 0x000002B8E2C45D00, 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) : {3835112} normal block at 0x000002B8E0DFD640, 8 bytes long.
 Data: <  *&#225;&#184;   > 00 00 2A E1 B8 02 00 00 
{3833961} normal block at 0x000002B8E0DFE040, 8 bytes long.
 Data: <&#160;F&#202;&#226;&#184;   > A0 46 CA E2 B8 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002B8E0DF11D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B8E0DF1BF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002B8E0E06870, 16 bytes long.
 Data: <&#168;l&#224;&#224;&#184;           > A8 6C E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B8E0E05C40, 16 bytes long.
 Data: < l&#224;&#224;&#184;           > 80 6C E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B8E0E01250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002B8E0E062D0, 16 bytes long.
 Data: <Xl&#224;&#224;&#184;           > 58 6C E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B8E0E06640, 16 bytes long.
 Data: <0l&#224;&#224;&#184;           > 30 6C E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B8E0E059C0, 16 bytes long.
 Data: < l&#224;&#224;&#184;           > 08 6C E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B8E0E06050, 16 bytes long.
 Data: <&#224;k&#224;&#224;&#184;           > E0 6B E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B8E0E053D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002B8E0E065A0, 16 bytes long.
 Data: <h &#224;&#224;&#184;           > 68 0D E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B8E0E00FB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002B8E0E05C90, 16 bytes long.
 Data: <@ &#224;&#224;&#184;           > 40 0D E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B8E0E05A60, 16 bytes long.
 Data: <  &#224;&#224;&#184;           > 18 0D E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B8E0E06000, 16 bytes long.
 Data: <&#240; &#224;&#224;&#184;           > F0 0C E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B8E0E05EC0, 16 bytes long.
 Data: <&#200; &#224;&#224;&#184;           > C8 0C E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B8E0E05BF0, 16 bytes long.
 Data: <&#160; &#224;&#224;&#184;           > A0 0C E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B8E0E06690, 16 bytes long.
 Data: <x &#224;&#224;&#184;           > 78 0C E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B8E0E01850, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002B8E0E06550, 16 bytes long.
 Data: <P &#224;&#224;&#184;           > 50 0C E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B8E0E00C50, 320 bytes long.
 Data: <Pe&#224;&#224;&#184;   P &#224;&#224;&#184;   > 50 65 E0 E0 B8 02 00 00 50 18 E0 E0 B8 02 00 00 
{276} normal block at 0x000002B8E0E06820, 16 bytes long.
 Data: <&#192;k&#224;&#224;&#184;           > C0 6B E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B8E0E06730, 16 bytes long.
 Data: < k&#224;&#224;&#184;           > 98 6B E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B8E0E00EF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002B8E0E05FB0, 16 bytes long.
 Data: <pk&#224;&#224;&#184;           > 70 6B E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B8E0E01790, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002B8E0E05A10, 16 bytes long.
 Data: <&#184;j&#224;&#224;&#184;           > B8 6A E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B8E0E06230, 16 bytes long.
 Data: < j&#224;&#224;&#184;           > 90 6A E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B8E0E06780, 16 bytes long.
 Data: <hj&#224;&#224;&#184;           > 68 6A E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B8E0E05F60, 16 bytes long.
 Data: <@j&#224;&#224;&#184;           > 40 6A E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B8E0E065F0, 16 bytes long.
 Data: < j&#224;&#224;&#184;           > 18 6A E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B8E0E05D80, 16 bytes long.
 Data: <&#240;i&#224;&#224;&#184;           > F0 69 E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B8E0E06280, 16 bytes long.
 Data: <@T&#224;&#224;&#184;           > 40 54 E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B8E0E05440, 40 bytes long.
 Data: < b&#224;&#224;&#184;    ]&#196;&#226;&#184;   > 80 62 E0 E0 B8 02 00 00 00 5D C4 E2 B8 02 00 00 
{262} normal block at 0x000002B8E0E05DD0, 16 bytes long.
 Data: <&#208;i&#224;&#224;&#184;           > D0 69 E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B8E0E05B50, 16 bytes long.
 Data: <&#168;i&#224;&#224;&#184;           > A8 69 E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B8E0E00E90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002B8E0E066E0, 16 bytes long.
 Data: < i&#224;&#224;&#184;           > 80 69 E0 E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B8E0E06980, 992 bytes long.
 Data: <&#224;f&#224;&#224;&#184;     &#224;&#224;&#184;   > E0 66 E0 E0 B8 02 00 00 90 0E E0 E0 B8 02 00 00 
{94} normal block at 0x000002B8E0E01C10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002B8E0DFDEB0, 16 bytes long.
 Data: <0 &#223;&#224;&#184;           > 30 04 DF E0 B8 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002B8E0DF0430, 40 bytes long.
 Data: <&#176;&#222;&#223;&#224;&#184;     &#224;&#224;&#184;   > B0 DE DF E0 B8 02 00 00 10 1C E0 E0 B8 02 00 00 
{71} normal block at 0x000002B8E0DFD4B0, 16 bytes long.
 Data: < &#234;&#149;&#235;&#247;           > 80 EA 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B8E0DFD8C0, 16 bytes long.
 Data: <@&#233;&#149;&#235;&#247;           > 40 E9 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B8E0DFD1E0, 16 bytes long.
 Data: <&#248;W&#146;&#235;&#247;           > F8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B8E0DFD320, 16 bytes long.
 Data: <&#216;W&#146;&#235;&#247;           > D8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B8E0DFDE60, 16 bytes long.
 Data: <P &#146;&#235;&#247;           > 50 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B8E0DFDF00, 16 bytes long.
 Data: <0 &#146;&#235;&#247;           > 30 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B8E0DFDAF0, 16 bytes long.
 Data: <&#224; &#146;&#235;&#247;           > E0 02 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B8E0DFDBE0, 16 bytes long.
 Data: <  &#146;&#235;&#247;           > 10 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B8E0DFDCD0, 16 bytes long.
 Data: <p &#146;&#235;&#247;           > 70 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B8E0DFD460, 16 bytes long.
 Data: < &#192; &#235;&#247;           > 18 C0 90 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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