Task 38610476

Name MCL1_A19_A25_r0_1-QUICO_ATM_OpenFF_MCL1-2-6-RND5507_1
Workunit 31563352
Created 15 Apr 2026, 10:17:19 UTC
Sent 15 Apr 2026, 10:17:30 UTC
Report deadline 20 Apr 2026, 10:17:30 UTC
Received 15 Apr 2026, 18:58:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 4 hours 8 min 55 sec
CPU time 3 hours 37 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.65 MB
Peak swap size 12.60 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:29:28 (19412): wrapper (7.9.26016): starting
09:29:28 (19412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A25_0.pdb
QB_A19_A25_0.xml
QB_A19_A25.inpcrd
QB_A19_A25_input.yaml
QB_A19_A25.pdb
QB_A19_A25.prmtop
QB_A19_A25_sys.xml
run.bat
run.sh
09:29:29 (19412): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:29:29 (19412): 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
13:37:40 (19412): C:/Windows/system32/cmd.exe exited; CPU time 13036.640625
13:37:40 (19412): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 185242903 bytes.
Dumping objects ->
{3835566} normal block at 0x0000015CB9CB6000, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000015CB9CB5F20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000015CB9CB5EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000015CB9CB5C10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000015CB9CB5E40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000015CBB9FC900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000015CBB90E8D0, 235 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) : {3835477} normal block at 0x0000015CB9CAC910, 8 bytes long.
 Data: <   &#186;\   > 00 00 0D BA 5C 01 00 00 
{3834701} normal block at 0x0000015CBB90EA00, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000015CB9CACE10, 8 bytes long.
 Data: <P&#228; &#187;\   > 50 E4 90 BB 5C 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000015CB9CA1BD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015CB9C9DD50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000015CB9CB5020, 16 bytes long.
 Data: <&#184;W&#203;&#185;\           > B8 57 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015CB9CB4DA0, 16 bytes long.
 Data: < W&#203;&#185;\           > 90 57 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015CB9CB0D20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000015CB9CB4D50, 16 bytes long.
 Data: <hW&#203;&#185;\           > 68 57 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015CB9CB40D0, 16 bytes long.
 Data: <@W&#203;&#185;\           > 40 57 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015CB9CB4800, 16 bytes long.
 Data: < W&#203;&#185;\           > 18 57 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015CB9CB4850, 16 bytes long.
 Data: <&#240;V&#203;&#185;\           > F0 56 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015CB9CB5D60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000015CB9CB4C10, 16 bytes long.
 Data: <X &#202;&#185;\           > 58 07 CA B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015CB9CB0720, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000015CB9CB47B0, 16 bytes long.
 Data: <0 &#202;&#185;\           > 30 07 CA B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015CB9CB4FD0, 16 bytes long.
 Data: <  &#202;&#185;\           > 08 07 CA B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015CB9CB4F80, 16 bytes long.
 Data: <&#224; &#202;&#185;\           > E0 06 CA B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015CB9CB4BC0, 16 bytes long.
 Data: <&#184; &#202;&#185;\           > B8 06 CA B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015CB9CB4B70, 16 bytes long.
 Data: <  &#202;&#185;\           > 90 06 CA B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015CB9CB4D00, 16 bytes long.
 Data: <h &#202;&#185;\           > 68 06 CA B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015CB9CB03C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000015CB9CB4AD0, 16 bytes long.
 Data: <@ &#202;&#185;\           > 40 06 CA B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015CB9CA0640, 320 bytes long.
 Data: <&#208;J&#203;&#185;\   &#192; &#203;&#185;\   > D0 4A CB B9 5C 01 00 00 C0 03 CB B9 5C 01 00 00 
{272} normal block at 0x0000015CB9CB4620, 16 bytes long.
 Data: <&#208;V&#203;&#185;\           > D0 56 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015CB9CB4A80, 16 bytes long.
 Data: <&#168;V&#203;&#185;\           > A8 56 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015CB9CB0BA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000015CB9CB4710, 16 bytes long.
 Data: < V&#203;&#185;\           > 80 56 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015CB9CB09C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000015CB9CB4A30, 16 bytes long.
 Data: <&#200;U&#203;&#185;\           > C8 55 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015CB9CB4E40, 16 bytes long.
 Data: <&#160;U&#203;&#185;\           > A0 55 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015CB9CB4DF0, 16 bytes long.
 Data: <xU&#203;&#185;\           > 78 55 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015CB9CB4990, 16 bytes long.
 Data: <PU&#203;&#185;\           > 50 55 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015CB9CB49E0, 16 bytes long.
 Data: <(U&#203;&#185;\           > 28 55 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015CB9CB4C60, 16 bytes long.
 Data: < U&#203;&#185;\           > 00 55 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015CB9CB4940, 16 bytes long.
 Data: <0[&#203;&#185;\           > 30 5B CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015CB9CB5B30, 40 bytes long.
 Data: <@I&#203;&#185;\    &#201;&#159;&#187;\   > 40 49 CB B9 5C 01 00 00 00 C9 9F BB 5C 01 00 00 
{258} normal block at 0x0000015CB9CB4E90, 16 bytes long.
 Data: <&#224;T&#203;&#185;\           > E0 54 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015CB9CB45D0, 16 bytes long.
 Data: <&#184;T&#203;&#185;\           > B8 54 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015CB9CB0300, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000015CB9CB4300, 16 bytes long.
 Data: < T&#203;&#185;\           > 90 54 CB B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000015CB9CB5490, 992 bytes long.
 Data: < C&#203;&#185;\     &#203;&#185;\   > 00 43 CB B9 5C 01 00 00 00 03 CB B9 5C 01 00 00 
{90} normal block at 0x0000015CB9CB0900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000015CB9CAD090, 16 bytes long.
 Data: <&#208;&#181;&#201;&#185;\           > D0 B5 C9 B9 5C 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000015CB9C9B5D0, 40 bytes long.
 Data: < &#208;&#202;&#185;\    	&#203;&#185;\   > 90 D0 CA B9 5C 01 00 00 00 09 CB B9 5C 01 00 00 
{67} normal block at 0x0000015CB9CACD20, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015CB9CAC8C0, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015CB9CAD5E0, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015CB9CAD040, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015CB9CACCD0, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015CB9CACC30, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015CB9CAD270, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015CB9CAC9B0, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015CB9CAD590, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015CB9CACC80, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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