Task 38614091

Name MCL1_A01_A09_r0_3-QUICO_ATM_OpenFF_MCL1-2-6-RND7367_0
Workunit 31566485
Created 17 Apr 2026, 8:15:50 UTC
Sent 17 Apr 2026, 8:15:53 UTC
Report deadline 22 Apr 2026, 8:15:53 UTC
Received 17 Apr 2026, 22:06:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628932
Run time 3 hours 35 min 13 sec
CPU time 3 hours 35 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,746.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 470.79 MB
Peak swap size 5.00 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:31:35 (24424): wrapper (7.9.26016): starting
03:31:35 (24424): 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
03:31:36 (24424): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:31:36 (24424): 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
07:05:59 (24424): C:/Windows/system32/cmd.exe exited; CPU time 12913.265625
07:05:59 (24424): 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: 176890407 bytes.
Dumping objects ->
{3835324} normal block at 0x0000018C07094C50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835313} normal block at 0x0000018C07094A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x0000018C05015110, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835291} normal block at 0x0000018C05015730, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000018C05015260, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835249} normal block at 0x0000018C07037C00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000018C0505F8D0, 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) : {3835235} normal block at 0x0000018C0500D8B0, 8 bytes long.
 Data: <  K     > 00 00 4B 05 8C 01 00 00 
{3834639} normal block at 0x0000018C0505E070, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x0000018C0500D270, 8 bytes long.
 Data: <@&#215;      > 40 D7 FF 04 8C 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000018C05000920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018C05002590, 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 0x0000018C050160D0, 16 bytes long.
 Data: < k              > 98 6B 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018C05016080, 16 bytes long.
 Data: <pk              > 70 6B 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018C05011370, 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 0x0000018C05016030, 16 bytes long.
 Data: <Hk              > 48 6B 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018C05016530, 16 bytes long.
 Data: < k              > 20 6B 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018C05015FE0, 16 bytes long.
 Data: < j              > F8 6A 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018C05015F90, 16 bytes long.
 Data: <&#208;j              > D0 6A 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018C050153B0, 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 0x0000018C05015EF0, 16 bytes long.
 Data: <&#184;               > B8 E4 FF 04 8C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018C05011310, 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 0x0000018C05016440, 16 bytes long.
 Data: <                > 90 E4 FF 04 8C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018C050165D0, 16 bytes long.
 Data: <h               > 68 E4 FF 04 8C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018C05015EA0, 16 bytes long.
 Data: <@               > 40 E4 FF 04 8C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018C050163A0, 16 bytes long.
 Data: <                > 18 E4 FF 04 8C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018C05015E50, 16 bytes long.
 Data: <                > F0 E3 FF 04 8C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018C05015C20, 16 bytes long.
 Data: <&#200;               > C8 E3 FF 04 8C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018C050113D0, 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 0x0000018C05016800, 16 bytes long.
 Data: <                > A0 E3 FF 04 8C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018C04FFE3A0, 320 bytes long.
 Data: < h      &#208;       > 00 68 01 05 8C 01 00 00 D0 13 01 05 8C 01 00 00 
{276} normal block at 0x0000018C05015BD0, 16 bytes long.
 Data: <&#176;j              > B0 6A 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018C050158B0, 16 bytes long.
 Data: < j              > 88 6A 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018C05010CB0, 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 0x0000018C050164E0, 16 bytes long.
 Data: <`j              > 60 6A 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018C05011250, 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 0x0000018C05015F40, 16 bytes long.
 Data: <&#168;i              > A8 69 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018C050161C0, 16 bytes long.
 Data: < i              > 80 69 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018C05015DB0, 16 bytes long.
 Data: <Xi              > 58 69 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018C05016490, 16 bytes long.
 Data: <0i              > 30 69 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018C05015D10, 16 bytes long.
 Data: < i              > 08 69 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018C05015E00, 16 bytes long.
 Data: < h              > E0 68 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018C05015B80, 16 bytes long.
 Data: < U              > 00 55 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018C05015500, 40 bytes long.
 Data: < [       |      > 80 5B 01 05 8C 01 00 00 00 7C 03 07 8C 01 00 00 
{262} normal block at 0x0000018C050163F0, 16 bytes long.
 Data: <&#192;h              > C0 68 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018C05015CC0, 16 bytes long.
 Data: < h              > 98 68 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018C050116D0, 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 0x0000018C05015C70, 16 bytes long.
 Data: <ph              > 70 68 01 05 8C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018C05016870, 992 bytes long.
 Data: <p\      &#208;       > 70 5C 01 05 8C 01 00 00 D0 16 01 05 8C 01 00 00 
{94} normal block at 0x0000018C05011190, 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 0x0000018C0500DEA0, 16 bytes long.
 Data: <                > 90 EE FF 04 8C 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000018C04FFEE90, 40 bytes long.
 Data: < &#222;              > A0 DE 00 05 8C 01 00 00 90 11 01 05 8C 01 00 00 
{69} normal block at 0x0000018C0500DAE0, 16 bytes long.
 Data: <   &            > 80 EA 87 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018C0500DC70, 16 bytes long.
 Data: <@  &            > 40 E9 87 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018C0500E0D0, 16 bytes long.
 Data: < W &            > F8 57 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018C0500D810, 16 bytes long.
 Data: <&#216;W &            > D8 57 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018C0500D590, 16 bytes long.
 Data: <P  &            > 50 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018C0500D9F0, 16 bytes long.
 Data: <0  &            > 30 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018C0500D6D0, 16 bytes long.
 Data: <   &            > E0 02 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018C0500DDB0, 16 bytes long.
 Data: <   &            > 10 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018C0500D4A0, 16 bytes long.
 Data: <p  &            > 70 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018C0500D1D0, 16 bytes long.
 Data: < &#192; &            > 18 C0 82 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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