Task 38610415

Name MCL1_A22_A06_r0_3-QUICO_ATM_OpenFF_MCL1-5-6-RND2256_0
Workunit 31563323
Created 15 Apr 2026, 9:43:28 UTC
Sent 15 Apr 2026, 9:43:31 UTC
Report deadline 20 Apr 2026, 9:43:31 UTC
Received 16 Apr 2026, 3:50:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651995
Run time 3 hours 37 min 3 sec
CPU time 3 hours 35 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 523.86 MB
Peak swap size 12.68 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:13:43 (31824): wrapper (7.9.26016): starting
02:13:43 (31824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A06_0.pdb
QB_A22_A06_0.xml
QB_A22_A06.inpcrd
QB_A22_A06_input.yaml
QB_A22_A06.pdb
QB_A22_A06.prmtop
QB_A22_A06_sys.xml
run.bat
run.sh
02:13:44 (31824): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:13:44 (31824): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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
05:50:10 (31824): C:/Windows/system32/cmd.exe exited; CPU time 12958.546875
05:50:10 (31824): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 411749843 bytes.
Dumping objects ->
{3835538} normal block at 0x000001C664514700, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x000001C6662E1AC0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x000001C6662E1D00, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835505} normal block at 0x000001C6662E1A00, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x000001C6662E1A60, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x000001C6645147E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x000001C66456AC30, 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) : {3835449} normal block at 0x000001C66450D1F0, 8 bytes long.
 Data: <  &#156;d&#198;   > 00 00 9C 64 C6 01 00 00 
{3834673} normal block at 0x000001C66456B040, 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 0x000001C66450D2E0, 8 bytes long.
 Data: <&#192;&#213;Od&#198;   > C0 D5 4F 64 C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C6645009B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C664502160, 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 0x000001C664515210, 16 bytes long.
 Data: <&#168;dQd&#198;           > A8 64 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C664515CB0, 16 bytes long.
 Data: < dQd&#198;           > 80 64 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C664511330, 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 0x000001C664515A30, 16 bytes long.
 Data: <XdQd&#198;           > 58 64 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C6645159E0, 16 bytes long.
 Data: <0dQd&#198;           > 30 64 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C664515990, 16 bytes long.
 Data: < dQd&#198;           > 08 64 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C6645156C0, 16 bytes long.
 Data: <&#224;cQd&#198;           > E0 63 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C664514850, 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 0x000001C6645154E0, 16 bytes long.
 Data: <&#248; Pd&#198;           > F8 05 50 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C664511030, 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 0x000001C6645155D0, 16 bytes long.
 Data: <&#208; Pd&#198;           > D0 05 50 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C664515260, 16 bytes long.
 Data: <&#168; Pd&#198;           > A8 05 50 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C664515D00, 16 bytes long.
 Data: <  Pd&#198;           > 80 05 50 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C664515B70, 16 bytes long.
 Data: <X Pd&#198;           > 58 05 50 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C6645151C0, 16 bytes long.
 Data: <0 Pd&#198;           > 30 05 50 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C664515440, 16 bytes long.
 Data: <  Pd&#198;           > 08 05 50 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C664510D30, 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 0x000001C664516110, 16 bytes long.
 Data: <&#224; Pd&#198;           > E0 04 50 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C6645004E0, 320 bytes long.
 Data: < aQd&#198;   0 Qd&#198;   > 10 61 51 64 C6 01 00 00 30 0D 51 64 C6 01 00 00 
{268} normal block at 0x000001C664515580, 16 bytes long.
 Data: <&#192;cQd&#198;           > C0 63 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C664515490, 16 bytes long.
 Data: < cQd&#198;           > 98 63 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C664510CD0, 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 0x000001C664515EE0, 16 bytes long.
 Data: <pcQd&#198;           > 70 63 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C664511210, 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 0x000001C664515E40, 16 bytes long.
 Data: <&#184;bQd&#198;           > B8 62 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C664515B20, 16 bytes long.
 Data: < bQd&#198;           > 90 62 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C664515300, 16 bytes long.
 Data: <hbQd&#198;           > 68 62 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C664515530, 16 bytes long.
 Data: <@bQd&#198;           > 40 62 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C6645158F0, 16 bytes long.
 Data: < bQd&#198;           > 18 62 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C664515C60, 16 bytes long.
 Data: <&#240;aQd&#198;           > F0 61 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C664516070, 16 bytes long.
 Data: < FQd&#198;           > 20 46 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C664514620, 40 bytes long.
 Data: <p`Qd&#198;   &#224;GQd&#198;   > 70 60 51 64 C6 01 00 00 E0 47 51 64 C6 01 00 00 
{254} normal block at 0x000001C664515F80, 16 bytes long.
 Data: <&#208;aQd&#198;           > D0 61 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C664515710, 16 bytes long.
 Data: <&#168;aQd&#198;           > A8 61 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C6645109D0, 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 0x000001C664515AD0, 16 bytes long.
 Data: < aQd&#198;           > 80 61 51 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001C664516180, 992 bytes long.
 Data: <&#208;ZQd&#198;   &#208;	Qd&#198;   > D0 5A 51 64 C6 01 00 00 D0 09 51 64 C6 01 00 00 
{86} normal block at 0x000001C664510910, 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 0x000001C66450DB00, 16 bytes long.
 Data: <0&#197;Od&#198;           > 30 C5 4F 64 C6 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001C6644FC530, 40 bytes long.
 Data: < &#219;Pd&#198;    	Qd&#198;   > 00 DB 50 64 C6 01 00 00 10 09 51 64 C6 01 00 00 
{63} normal block at 0x000001C66450D150, 16 bytes long.
 Data: < &#234; &#148;&#247;           > 80 EA 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C66450D380, 16 bytes long.
 Data: <@&#233; &#148;&#247;           > 40 E9 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C66450D650, 16 bytes long.
 Data: <&#248;W &#148;&#247;           > F8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C66450D830, 16 bytes long.
 Data: <&#216;W &#148;&#247;           > D8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C66450D100, 16 bytes long.
 Data: <P  &#148;&#247;           > 50 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C66450CFC0, 16 bytes long.
 Data: <0  &#148;&#247;           > 30 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C66450D1A0, 16 bytes long.
 Data: <&#224;  &#148;&#247;           > E0 02 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C66450D600, 16 bytes long.
 Data: <   &#148;&#247;           > 10 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C66450D5B0, 16 bytes long.
 Data: <p  &#148;&#247;           > 70 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001C66450DB50, 16 bytes long.
 Data: < &#192; &#148;&#247;           > 18 C0 14 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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