Task 38610658

Name MCL1_A36_A22_r0_2-QUICO_ATM_OpenFF_MCL1-1-6-RND7491_0
Workunit 31563520
Created 15 Apr 2026, 11:52:56 UTC
Sent 15 Apr 2026, 11:53:27 UTC
Report deadline 20 Apr 2026, 11:53:27 UTC
Received 15 Apr 2026, 20:03:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626176
Run time 7 hours 35 min 49 sec
CPU time 7 hours 13 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 3,940.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 413.78 MB
Peak swap size 3.39 GB
Peak disk usage 3.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:08:59 (3528): wrapper (7.9.26016): starting
05:08:59 (3528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A22_0.pdb
QB_A36_A22_0.xml
QB_A36_A22.inpcrd
QB_A36_A22_input.yaml
QB_A36_A22.pdb
QB_A36_A22.prmtop
QB_A36_A22_sys.xml
run.bat
run.sh
05:09:01 (3528): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:09:01 (3528): 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 'D:\ProgramData1\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 'D:\ProgramData1\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
13:01:47 (3528): C:/Windows/system32/cmd.exe exited; CPU time 25996.484375
13:01:47 (3528): 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: 360811101 bytes.
Dumping objects ->
{3835219} normal block at 0x0000024069FB6230, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000002406BAD1C00, 32 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000002406BAD0CA0, 32 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000002406BAD0760, 32 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000002406BAD0DC0, 32 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x0000024069FB5CF0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000002406A00CA10, 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) : {3835130} normal block at 0x0000024069FADC50, 8 bytes long.
 Data: <  >j@   > 00 00 3E 6A 40 02 00 00 
{3834531} normal block at 0x000002406A00CC80, 140 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 0x0000024069FAD570, 8 bytes long.
 Data: <@&#235; j@   > 40 EB 08 6A 40 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000024069FA1A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024069F9E960, 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 0x0000024069FB50D0, 16 bytes long.
 Data: <8[&#251;i@           > 38 5B FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024069FB4FE0, 16 bytes long.
 Data: < [&#251;i@           > 10 5B FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024069FB1170, 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 0x0000024069FB4F90, 16 bytes long.
 Data: <&#232;Z&#251;i@           > E8 5A FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024069FB44F0, 16 bytes long.
 Data: <&#192;Z&#251;i@           > C0 5A FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024069FB5300, 16 bytes long.
 Data: < Z&#251;i@           > 98 5A FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024069FB5030, 16 bytes long.
 Data: <pZ&#251;i@           > 70 5A FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024069FB61C0, 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 0x0000024069FB5080, 16 bytes long.
 Data: <X&#182;&#249;i@           > 58 B6 F9 69 40 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024069FB1110, 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 0x0000024069FB4E50, 16 bytes long.
 Data: <0&#182;&#249;i@           > 30 B6 F9 69 40 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024069FB4F40, 16 bytes long.
 Data: < &#182;&#249;i@           > 08 B6 F9 69 40 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024069FB4860, 16 bytes long.
 Data: <&#224;&#181;&#249;i@           > E0 B5 F9 69 40 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024069FB4DB0, 16 bytes long.
 Data: <&#184;&#181;&#249;i@           > B8 B5 F9 69 40 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024069FB51C0, 16 bytes long.
 Data: < &#181;&#249;i@           > 90 B5 F9 69 40 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024069FB52B0, 16 bytes long.
 Data: <h&#181;&#249;i@           > 68 B5 F9 69 40 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024069FB0F30, 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 0x0000024069FB4950, 16 bytes long.
 Data: <@&#181;&#249;i@           > 40 B5 F9 69 40 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024069F9B540, 320 bytes long.
 Data: <PI&#251;i@   0 &#251;i@   > 50 49 FB 69 40 02 00 00 30 0F FB 69 40 02 00 00 
{272} normal block at 0x0000024069FB4810, 16 bytes long.
 Data: <PZ&#251;i@           > 50 5A FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024069FB4B30, 16 bytes long.
 Data: <(Z&#251;i@           > 28 5A FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024069FB0B70, 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 0x0000024069FB4770, 16 bytes long.
 Data: < Z&#251;i@           > 00 5A FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024069FB08D0, 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 0x0000024069FB4AE0, 16 bytes long.
 Data: <HY&#251;i@           > 48 59 FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024069FB47C0, 16 bytes long.
 Data: < Y&#251;i@           > 20 59 FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024069FB5260, 16 bytes long.
 Data: <&#248;X&#251;i@           > F8 58 FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024069FB4C20, 16 bytes long.
 Data: <&#208;X&#251;i@           > D0 58 FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024069FB4540, 16 bytes long.
 Data: <&#168;X&#251;i@           > A8 58 FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024069FB4720, 16 bytes long.
 Data: < X&#251;i@           > 80 58 FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024069FB44A0, 16 bytes long.
 Data: <`&#194;&#249;i@           > 60 C2 F9 69 40 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024069F9C260, 40 bytes long.
 Data: <&#160;D&#251;i@   &#240;\&#251;i@   > A0 44 FB 69 40 02 00 00 F0 5C FB 69 40 02 00 00 
{258} normal block at 0x0000024069FB5210, 16 bytes long.
 Data: <`X&#251;i@           > 60 58 FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024069FB4EF0, 16 bytes long.
 Data: <8X&#251;i@           > 38 58 FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024069FB0E70, 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 0x0000024069FB4EA0, 16 bytes long.
 Data: < X&#251;i@           > 10 58 FB 69 40 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000024069FB5810, 992 bytes long.
 Data: <&#160;N&#251;i@   p &#251;i@   > A0 4E FB 69 40 02 00 00 70 0E FB 69 40 02 00 00 
{90} normal block at 0x0000024069FB0E10, 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 0x0000024069FAD5C0, 16 bytes long.
 Data: <0&#200;&#249;i@           > 30 C8 F9 69 40 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000024069F9C830, 40 bytes long.
 Data: <&#192;&#213;&#250;i@     &#251;i@   > C0 D5 FA 69 40 02 00 00 10 0E FB 69 40 02 00 00 
{67} normal block at 0x0000024069FACFD0, 16 bytes long.
 Data: < &#234;;W&#246;           > 80 EA 3B 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024069FAD250, 16 bytes long.
 Data: <@&#233;;W&#246;           > 40 E9 3B 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024069FAD4D0, 16 bytes long.
 Data: <&#248;W8W&#246;           > F8 57 38 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024069FADA20, 16 bytes long.
 Data: <&#216;W8W&#246;           > D8 57 38 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024069FAD430, 16 bytes long.
 Data: <P 8W&#246;           > 50 04 38 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024069FADC00, 16 bytes long.
 Data: <0 8W&#246;           > 30 04 38 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024069FAD160, 16 bytes long.
 Data: <&#224; 8W&#246;           > E0 02 38 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024069FACF80, 16 bytes long.
 Data: <  8W&#246;           > 10 04 38 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024069FAD610, 16 bytes long.
 Data: <p 8W&#246;           > 70 04 38 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024069FAD110, 16 bytes long.
 Data: < &#192;6W&#246;           > 18 C0 36 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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