Task 38610935

Name MCL1_A20_A09_r0_3-QUICO_ATM_OpenFF_MCL1-4-6-RND4590_0
Workunit 31563745
Created 15 Apr 2026, 14:22:42 UTC
Sent 15 Apr 2026, 14:22:47 UTC
Report deadline 20 Apr 2026, 14:22:47 UTC
Received 16 Apr 2026, 1:45:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 2 hours 26 min 25 sec
CPU time 2 hours 26 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 517.34 MB
Peak swap size 9.57 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:21:41 (29456): wrapper (7.9.26016): starting
01:21:41 (29456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
01:21:42 (29456): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:21:42 (29456): 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
03:45:31 (29456): C:/Windows/system32/cmd.exe exited; CPU time 8785.750000
03:45:31 (29456): 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: 131396683 bytes.
Dumping objects ->
{3835531} normal block at 0x000001CE584E84D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000001CE584E8460, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x000001CE584E7970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x000001CE584E83F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x000001CE567F0890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x000001CE584F7660, 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) : {3835443} normal block at 0x000001CE567ED230, 8 bytes long.
 Data: <  |V&#206;   > 00 00 7C 56 CE 01 00 00 
{3833967} normal block at 0x000001CE567ED730, 8 bytes long.
 Data: < &#216;}V&#206;   > 00 D8 7D 56 CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001CE567E1610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001CE567E2330, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001CE567F6060, 16 bytes long.
 Data: <hg V&#206;           > 68 67 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CE567F59D0, 16 bytes long.
 Data: <@g V&#206;           > 40 67 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CE567F0EF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001CE567F5840, 16 bytes long.
 Data: < g V&#206;           > 18 67 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CE567F54D0, 16 bytes long.
 Data: <&#240;f V&#206;           > F0 66 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CE567F5610, 16 bytes long.
 Data: <&#200;f V&#206;           > C8 66 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CE567F5CA0, 16 bytes long.
 Data: <&#160;f V&#206;           > A0 66 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CE567F0430, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001CE567F5890, 16 bytes long.
 Data: <(&#255;}V&#206;           > 28 FF 7D 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CE567F0C50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001CE567F5C50, 16 bytes long.
 Data: < &#255;}V&#206;           > 00 FF 7D 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CE567F5C00, 16 bytes long.
 Data: <&#216;&#254;}V&#206;           > D8 FE 7D 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CE567F5F20, 16 bytes long.
 Data: <&#176;&#254;}V&#206;           > B0 FE 7D 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CE567F56B0, 16 bytes long.
 Data: < &#254;}V&#206;           > 88 FE 7D 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CE567F60B0, 16 bytes long.
 Data: <`&#254;}V&#206;           > 60 FE 7D 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CE567F5570, 16 bytes long.
 Data: <8&#254;}V&#206;           > 38 FE 7D 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CE567F0D10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001CE567F5F70, 16 bytes long.
 Data: < &#254;}V&#206;           > 10 FE 7D 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CE567DFE10, 320 bytes long.
 Data: <p_ V&#206;      V&#206;   > 70 5F 7F 56 CE 01 00 00 10 0D 7F 56 CE 01 00 00 
{279} normal block at 0x000001CE567F5B60, 16 bytes long.
 Data: < f V&#206;           > 80 66 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CE567F5520, 16 bytes long.
 Data: <Xf V&#206;           > 58 66 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CE567F14F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001CE567F5980, 16 bytes long.
 Data: <0f V&#206;           > 30 66 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CE567F1490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001CE567F5A70, 16 bytes long.
 Data: <xe V&#206;           > 78 65 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CE567F5A20, 16 bytes long.
 Data: <Pe V&#206;           > 50 65 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CE567F5E80, 16 bytes long.
 Data: <(e V&#206;           > 28 65 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CE567F55C0, 16 bytes long.
 Data: < e V&#206;           > 00 65 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CE567F5B10, 16 bytes long.
 Data: <&#216;d V&#206;           > D8 64 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CE567F5480, 16 bytes long.
 Data: <&#176;d V&#206;           > B0 64 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CE567F5E30, 16 bytes long.
 Data: <&#160;  V&#206;           > A0 04 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CE567F04A0, 40 bytes long.
 Data: <0^ V&#206;   `vOX&#206;   > 30 5E 7F 56 CE 01 00 00 60 76 4F 58 CE 01 00 00 
{265} normal block at 0x000001CE567F61F0, 16 bytes long.
 Data: < d V&#206;           > 90 64 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CE567F6010, 16 bytes long.
 Data: <hd V&#206;           > 68 64 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CE567F13D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001CE567F5D90, 16 bytes long.
 Data: <@d V&#206;           > 40 64 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CE567F6440, 992 bytes long.
 Data: < ] V&#206;   &#208;  V&#206;   > 90 5D 7F 56 CE 01 00 00 D0 13 7F 56 CE 01 00 00 
{97} normal block at 0x000001CE567F1430, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001CE567ED410, 16 bytes long.
 Data: <p  V&#206;           > 70 02 7F 56 CE 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001CE567F0270, 40 bytes long.
 Data: < &#212;~V&#206;   0  V&#206;   > 10 D4 7E 56 CE 01 00 00 30 14 7F 56 CE 01 00 00 
{74} normal block at 0x000001CE567EDDC0, 16 bytes long.
 Data: < &#234;`C&#247;           > 80 EA 60 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CE567ED550, 16 bytes long.
 Data: <@&#233;`C&#247;           > 40 E9 60 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CE567ED780, 16 bytes long.
 Data: <&#248;W]C&#247;           > F8 57 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CE567EDA50, 16 bytes long.
 Data: <&#216;W]C&#247;           > D8 57 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CE567ED7D0, 16 bytes long.
 Data: <P ]C&#247;           > 50 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CE567EDD70, 16 bytes long.
 Data: <0 ]C&#247;           > 30 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CE567EDD20, 16 bytes long.
 Data: <&#224; ]C&#247;           > E0 02 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CE567EDA00, 16 bytes long.
 Data: <  ]C&#247;           > 10 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CE567EDCD0, 16 bytes long.
 Data: <p ]C&#247;           > 70 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CE567ED8C0, 16 bytes long.
 Data: < &#192;[C&#247;           > 18 C0 5B 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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