Task 38630301

Name MCL1_RE_A25_A19_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND3123_0
Workunit 31579607
Created 25 Apr 2026, 11:57:11 UTC
Sent 25 Apr 2026, 11:57:15 UTC
Report deadline 30 Apr 2026, 11:57:15 UTC
Received 26 Apr 2026, 6:43:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 3 hours 2 min 58 sec
CPU time 3 hours 2 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 511.17 MB
Peak swap size 12.55 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:40:27 (18120): wrapper (7.9.26016): starting
22:40:27 (18120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A19_0.pdb
QB_A25_A19_0.xml
QB_A25_A19.inpcrd
QB_A25_A19_input.yaml
QB_A25_A19.pdb
QB_A25_A19.prmtop
QB_A25_A19_sys.xml
run.bat
run.sh
22:40:28 (18120): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:40:28 (18120): 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
01:41:49 (18120): C:/Windows/system32/cmd.exe exited; CPU time 10978.890625
01:41:49 (18120): 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: 149884527 bytes.
Dumping objects ->
{3835231} normal block at 0x0000021D30F5C650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000021D30F5C5E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000021D30F5C8F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x0000021D2F324890, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000021D2F324D60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x0000021D30FA4CA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x0000021D30FBE1B0, 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) : {3835142} normal block at 0x0000021D2F31D840, 8 bytes long.
 Data: <  +/    > 00 00 2B 2F 1D 02 00 00 
{3834540} normal block at 0x0000021D30FBE680, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000021D2F31DCA0, 8 bytes long.
 Data: < &#215;0/    > 00 D7 30 2F 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021D2F310C30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021D2F311EB0, 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 0x0000021D2F325B40, 16 bytes long.
 Data: <&#168;f2/            > A8 66 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021D2F325FA0, 16 bytes long.
 Data: < f2/            > 80 66 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021D2F320F50, 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 0x0000021D2F325AA0, 16 bytes long.
 Data: <Xf2/            > 58 66 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021D2F325A00, 16 bytes long.
 Data: <0f2/            > 30 66 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021D2F325BE0, 16 bytes long.
 Data: < f2/            > 08 66 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021D2F325DC0, 16 bytes long.
 Data: <&#224;e2/            > E0 65 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021D2F324BA0, 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 0x0000021D2F3260E0, 16 bytes long.
 Data: <8 1/            > 38 07 31 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021D2F320CB0, 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 0x0000021D2F325AF0, 16 bytes long.
 Data: <  1/            > 10 07 31 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021D2F3259B0, 16 bytes long.
 Data: <&#232; 1/            > E8 06 31 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021D2F325CD0, 16 bytes long.
 Data: <&#192; 1/            > C0 06 31 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021D2F325C80, 16 bytes long.
 Data: <  1/            > 98 06 31 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021D2F326310, 16 bytes long.
 Data: <p 1/            > 70 06 31 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021D2F325500, 16 bytes long.
 Data: <H 1/            > 48 06 31 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021D2F321430, 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 0x0000021D2F3258C0, 16 bytes long.
 Data: <  1/            > 20 06 31 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021D2F310620, 320 bytes long.
 Data: <&#192;X2/    0 2/    > C0 58 32 2F 1D 02 00 00 30 14 32 2F 1D 02 00 00 
{275} normal block at 0x0000021D2F325E10, 16 bytes long.
 Data: <&#192;e2/            > C0 65 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021D2F325960, 16 bytes long.
 Data: < e2/            > 98 65 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021D2F320EF0, 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 0x0000021D2F325D70, 16 bytes long.
 Data: <pe2/            > 70 65 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021D2F321730, 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 0x0000021D2F325870, 16 bytes long.
 Data: <&#184;d2/            > B8 64 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021D2F3257D0, 16 bytes long.
 Data: < d2/            > 90 64 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021D2F326180, 16 bytes long.
 Data: <hd2/            > 68 64 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021D2F325780, 16 bytes long.
 Data: <@d2/            > 40 64 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021D2F3255A0, 16 bytes long.
 Data: < d2/            > 18 64 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021D2F325730, 16 bytes long.
 Data: <&#240;c2/            > F0 63 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021D2F325A50, 16 bytes long.
 Data: <&#192;J2/            > C0 4A 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021D2F324AC0, 40 bytes long.
 Data: <PZ2/    &#160;L&#250;0    > 50 5A 32 2F 1D 02 00 00 A0 4C FA 30 1D 02 00 00 
{261} normal block at 0x0000021D2F325550, 16 bytes long.
 Data: <&#208;c2/            > D0 63 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021D2F325410, 16 bytes long.
 Data: <&#168;c2/            > A8 63 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021D2F3210D0, 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 0x0000021D2F325F50, 16 bytes long.
 Data: < c2/            > 80 63 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021D2F326380, 992 bytes long.
 Data: <P_2/    &#208; 2/    > 50 5F 32 2F 1D 02 00 00 D0 10 32 2F 1D 02 00 00 
{93} normal block at 0x0000021D2F320BF0, 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 0x0000021D2F31DB60, 16 bytes long.
 Data: <&#208;M2/            > D0 4D 32 2F 1D 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021D2F324DD0, 40 bytes long.
 Data: <`&#219;1/    &#240; 2/    > 60 DB 31 2F 1D 02 00 00 F0 0B 32 2F 1D 02 00 00 
{70} normal block at 0x0000021D2F31D660, 16 bytes long.
 Data: < &#234;oh&#247;           > 80 EA 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021D2F31DD40, 16 bytes long.
 Data: <@&#233;oh&#247;           > 40 E9 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021D2F31D700, 16 bytes long.
 Data: <&#248;Wlh&#247;           > F8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021D2F31D610, 16 bytes long.
 Data: <&#216;Wlh&#247;           > D8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021D2F31D020, 16 bytes long.
 Data: <P lh&#247;           > 50 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021D2F31D5C0, 16 bytes long.
 Data: <0 lh&#247;           > 30 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021D2F31CFD0, 16 bytes long.
 Data: <&#224; lh&#247;           > E0 02 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021D2F31D250, 16 bytes long.
 Data: <  lh&#247;           > 10 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021D2F31D160, 16 bytes long.
 Data: <p lh&#247;           > 70 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021D2F31D9D0, 16 bytes long.
 Data: < &#192;jh&#247;           > 18 C0 6A 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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