Task 38618184

Name MCL1_A34_A04_r0_2-QUICO_ATM_OpenFF_MCL1-5-6-RND2492_0
Workunit 31569724
Created 18 Apr 2026, 10:38:55 UTC
Sent 18 Apr 2026, 10:39:00 UTC
Report deadline 23 Apr 2026, 10:39:00 UTC
Received 18 Apr 2026, 13:04:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636922
Run time 2 hours 25 min 31 sec
CPU time 2 hours 25 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,984.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.70 MB
Peak swap size 12.54 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:39:43 (38660): wrapper (7.9.26016): starting
06:39:43 (38660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
06:39:44 (38660): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:39:44 (38660): 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
09:01:48 (38660): C:/Windows/system32/cmd.exe exited; CPU time 8737.796875
09:01:48 (38660): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 149780911 bytes.
Dumping objects ->
{3835594} normal block at 0x0000024E7FEA0B50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835583} normal block at 0x0000024E7FEA14F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x0000024E7FEA0840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835561} normal block at 0x0000024E7FEA0C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835550} normal block at 0x0000024E7FEA1480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835519} normal block at 0x0000024E01500DC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x0000024E01516F70, 102 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) : {3835505} normal block at 0x0000024E7F79E450, 8 bytes long.
 Data: <  q N   > 00 00 71 7F 4E 02 00 00 
{3834715} normal block at 0x0000024E01517A70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000024E7F79EC70, 8 bytes long.
 Data: < 1| N   > 00 31 7C 7F 4E 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000024E7F78E1C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000024E7F788D30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000024E7F79EB30, 16 bytes long.
 Data: < &#246;y N           > 98 F6 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000024E7F79EAE0, 16 bytes long.
 Data: <p&#246;y N           > 70 F6 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024E7F799530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000024E7F79E5E0, 16 bytes long.
 Data: <H&#246;y N           > 48 F6 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024E7F79E3B0, 16 bytes long.
 Data: < &#246;y N           > 20 F6 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024E7F79E590, 16 bytes long.
 Data: <&#248;&#245;y N           > F8 F5 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024E7F79ECC0, 16 bytes long.
 Data: <&#208;&#245;y N           > D0 F5 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024E7F79A4D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000024E7F79F210, 16 bytes long.
 Data: <&#248;&#167;x N           > F8 A7 78 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024E7F798ED0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000024E7F79E8B0, 16 bytes long.
 Data: <&#208;&#167;x N           > D0 A7 78 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024E7F79EC20, 16 bytes long.
 Data: <&#168;&#167;x N           > A8 A7 78 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024E7F79EFE0, 16 bytes long.
 Data: < &#167;x N           > 80 A7 78 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024E7F79EA40, 16 bytes long.
 Data: <X&#167;x N           > 58 A7 78 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024E7F79EA90, 16 bytes long.
 Data: <0&#167;x N           > 30 A7 78 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024E7F79F120, 16 bytes long.
 Data: < &#167;x N           > 08 A7 78 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024E7F798C30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000024E7F79E680, 16 bytes long.
 Data: <&#224;&#166;x N           > E0 A6 78 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024E7F78A6E0, 320 bytes long.
 Data: < &#230;y N   0&#140;y N   > 80 E6 79 7F 4E 02 00 00 30 8C 79 7F 4E 02 00 00 
{280} normal block at 0x0000024E7F79E9F0, 16 bytes long.
 Data: <&#176;&#245;y N           > B0 F5 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024E7F79EE50, 16 bytes long.
 Data: < &#245;y N           > 88 F5 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024E7F7991D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000024E7F79EF90, 16 bytes long.
 Data: <`&#245;y N           > 60 F5 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024E7F799170, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000024E7F79F0D0, 16 bytes long.
 Data: <&#168;&#244;y N           > A8 F4 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024E7F79F030, 16 bytes long.
 Data: < &#244;y N           > 80 F4 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024E7F79EEF0, 16 bytes long.
 Data: <X&#244;y N           > 58 F4 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024E7F79E810, 16 bytes long.
 Data: <0&#244;y N           > 30 F4 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024E7F79E4F0, 16 bytes long.
 Data: < &#244;y N           > 08 F4 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024E7F79E400, 16 bytes long.
 Data: <&#224;&#243;y N           > E0 F3 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024E7F79F300, 16 bytes long.
 Data: <&#208;&#171;y N           > D0 AB 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024E7F79ABD0, 40 bytes long.
 Data: < &#243;y N   &#192; P N   > 00 F3 79 7F 4E 02 00 00 C0 0D 50 01 4E 02 00 00 
{266} normal block at 0x0000024E7F79F2B0, 16 bytes long.
 Data: <&#192;&#243;y N           > C0 F3 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024E7F79EEA0, 16 bytes long.
 Data: < &#243;y N           > 98 F3 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024E7F7993B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000024E7F79E770, 16 bytes long.
 Data: <p&#243;y N           > 70 F3 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024E7F79F370, 992 bytes long.
 Data: <p&#231;y N   &#176;&#147;y N   > 70 E7 79 7F 4E 02 00 00 B0 93 79 7F 4E 02 00 00 
{98} normal block at 0x0000024E7F798D50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000024E7F78C1A0, 16 bytes long.
 Data: <`&#171;y N           > 60 AB 79 7F 4E 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000024E7F79AB60, 40 bytes long.
 Data: <&#160;&#193;x N   P y N   > A0 C1 78 7F 4E 02 00 00 50 8D 79 7F 4E 02 00 00 
{75} normal block at 0x0000024E7F78C150, 16 bytes long.
 Data: < &#234;0 &#247;           > 80 EA 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000024E7F78C100, 16 bytes long.
 Data: <@&#233;0 &#247;           > 40 E9 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000024E7F78BD90, 16 bytes long.
 Data: <&#248;W- &#247;           > F8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024E7F78C330, 16 bytes long.
 Data: <&#216;W- &#247;           > D8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024E7F78BFC0, 16 bytes long.
 Data: <P - &#247;           > 50 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024E7F78C830, 16 bytes long.
 Data: <0 - &#247;           > 30 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024E7F78C470, 16 bytes long.
 Data: <&#224; - &#247;           > E0 02 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024E7F78C650, 16 bytes long.
 Data: <  - &#247;           > 10 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024E7F78C7E0, 16 bytes long.
 Data: <p - &#247;           > 70 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024E7F78C6A0, 16 bytes long.
 Data: < &#192;+ &#247;           > 18 C0 2B 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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