Task 38621195

Name MCL1_A13_A22_r0_5-QUICO_ATM_OpenFF_MCL1-1-6-RND6619_2
Workunit 31563004
Created 20 Apr 2026, 6:17:22 UTC
Sent 20 Apr 2026, 6:17:34 UTC
Report deadline 25 Apr 2026, 6:17:34 UTC
Received 20 Apr 2026, 9:06:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647893
Run time 2 hours 48 min 6 sec
CPU time 2 hours 41 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,119.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 452.97 MB
Peak swap size 11.02 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:18:36 (24188): wrapper (7.9.26016): starting
02:18:36 (24188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A22_0.pdb
QB_A13_A22_0.xml
QB_A13_A22.inpcrd
QB_A13_A22_input.yaml
QB_A13_A22.pdb
QB_A13_A22.prmtop
QB_A13_A22_sys.xml
run.bat
run.sh
02:18:37 (24188): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:18:37 (24188): 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
05:05:53 (24188): C:/Windows/system32/cmd.exe exited; CPU time 9684.703125
05:05:53 (24188): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 181992599 bytes.
Dumping objects ->
{3835245} normal block at 0x0000022F9A2AD500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x0000022F9A2AD7A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000022F9A2ADFF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835212} normal block at 0x0000022F9A2AD960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x0000022F984D05D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835170} normal block at 0x0000022F9A2F8700, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835157} normal block at 0x0000022F984CD430, 8 bytes long.
 Data: <  &#160; /   > 00 00 A0 98 2F 02 00 00 
{3833959} normal block at 0x0000022F984CD250, 8 bytes long.
 Data: <p&#235;Z /   > 70 EB 5A 98 2F 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022F984C11D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022F984C1D80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000022F984D61C0, 16 bytes long.
 Data: <&#168;eM /           > A8 65 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022F984D6170, 16 bytes long.
 Data: < eM /           > 80 65 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022F984D1390, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000022F984D5540, 16 bytes long.
 Data: <XeM /           > 58 65 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022F984D5EA0, 16 bytes long.
 Data: <0eM /           > 30 65 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022F984D5E50, 16 bytes long.
 Data: < eM /           > 08 65 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022F984D5B30, 16 bytes long.
 Data: <&#224;dM /           > E0 64 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022F984D0250, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000022F984D58B0, 16 bytes long.
 Data: < &#180;K /           > 18 B4 4B 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022F984D1330, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000022F984D5AE0, 16 bytes long.
 Data: <&#240;&#179;K /           > F0 B3 4B 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022F984D5450, 16 bytes long.
 Data: <&#200;&#179;K /           > C8 B3 4B 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022F984D5400, 16 bytes long.
 Data: <&#160;&#179;K /           > A0 B3 4B 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022F984D53B0, 16 bytes long.
 Data: <x&#179;K /           > 78 B3 4B 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022F984D5FE0, 16 bytes long.
 Data: <P&#179;K /           > 50 B3 4B 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022F984D5DB0, 16 bytes long.
 Data: <(&#179;K /           > 28 B3 4B 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022F984D0A90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000022F984D5E00, 16 bytes long.
 Data: < &#179;K /           > 00 B3 4B 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022F984BB300, 320 bytes long.
 Data: < ^M /     M /   > 00 5E 4D 98 2F 02 00 00 90 0A 4D 98 2F 02 00 00 
{275} normal block at 0x0000022F984D5D60, 16 bytes long.
 Data: <&#192;dM /           > C0 64 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022F984D5A90, 16 bytes long.
 Data: < dM /           > 98 64 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022F984D0AF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000022F984D5CC0, 16 bytes long.
 Data: <pdM /           > 70 64 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022F984D12D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000022F984D5A40, 16 bytes long.
 Data: <&#184;cM /           > B8 63 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022F984D5310, 16 bytes long.
 Data: < cM /           > 90 63 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022F984D5D10, 16 bytes long.
 Data: <hcM /           > 68 63 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022F984D5720, 16 bytes long.
 Data: <@cM /           > 40 63 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022F984D55E0, 16 bytes long.
 Data: < cM /           > 18 63 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022F984D6210, 16 bytes long.
 Data: <&#240;bM /           > F0 62 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022F984D59A0, 16 bytes long.
 Data: <&#176; M /           > B0 06 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022F984D06B0, 40 bytes long.
 Data: <&#160;YM /    &#135;/&#154;/   > A0 59 4D 98 2F 02 00 00 00 87 2F 9A 2F 02 00 00 
{261} normal block at 0x0000022F984D5F40, 16 bytes long.
 Data: <&#208;bM /           > D0 62 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022F984D52C0, 16 bytes long.
 Data: <&#168;bM /           > A8 62 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022F984D1150, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000022F984D5F90, 16 bytes long.
 Data: < bM /           > 80 62 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022F984D6280, 992 bytes long.
 Data: < _M /   P M /   > 90 5F 4D 98 2F 02 00 00 50 11 4D 98 2F 02 00 00 
{93} normal block at 0x0000022F984D0C10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000022F984CD4D0, 16 bytes long.
 Data: <&#224; M /           > E0 01 4D 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000022F984D01E0, 40 bytes long.
 Data: <&#208;&#212;L /     M /   > D0 D4 4C 98 2F 02 00 00 10 0C 4D 98 2F 02 00 00 
{70} normal block at 0x0000022F984CDCF0, 16 bytes long.
 Data: < &#234;&#156;N&#247;           > 80 EA 9C 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022F984CDD90, 16 bytes long.
 Data: <@&#233;&#156;N&#247;           > 40 E9 9C 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022F984CDCA0, 16 bytes long.
 Data: <&#248;W N&#247;           > F8 57 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022F984CD1B0, 16 bytes long.
 Data: <&#216;W N&#247;           > D8 57 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022F984CCFD0, 16 bytes long.
 Data: <P  N&#247;           > 50 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022F984CD890, 16 bytes long.
 Data: <0  N&#247;           > 30 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022F984CD7F0, 16 bytes long.
 Data: <&#224;  N&#247;           > E0 02 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022F984CD7A0, 16 bytes long.
 Data: <   N&#247;           > 10 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022F984CD390, 16 bytes long.
 Data: <p  N&#247;           > 70 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022F984CD340, 16 bytes long.
 Data: < &#192;&#151;N&#247;           > 18 C0 97 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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