Task 38627920

Name MCL1_RE_A16_A15_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND5524_0
Workunit 31577673
Created 24 Apr 2026, 14:18:15 UTC
Sent 24 Apr 2026, 14:19:02 UTC
Report deadline 29 Apr 2026, 14:19:02 UTC
Received 25 Apr 2026, 16:32:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 491403
Run time 2 hours 27 min 3 sec
CPU time 2 hours 27 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,335.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 493.73 MB
Peak swap size 12.56 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:08:09 (7552): wrapper (7.9.26016): starting
16:08:09 (7552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A15_0.pdb
QB_A16_A15_0.xml
QB_A16_A15.inpcrd
QB_A16_A15_input.yaml
QB_A16_A15.pdb
QB_A16_A15.prmtop
QB_A16_A15_sys.xml
run.bat
run.sh
16:08:10 (7552): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:08:10 (7552): 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\3\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\3\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
18:32:40 (7552): C:/Windows/system32/cmd.exe exited; CPU time 8823.562500
18:32:40 (7552): 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: 137920941 bytes.
Dumping objects ->
{3835281} normal block at 0x0000020DE9F6AC50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x0000020DE9F69DE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000020DE9F6A400, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x0000020DE9F69EC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x0000020DE9F6A9B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x0000020DEBBE5970, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x0000020DEBBFF500, 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) : {3835192} normal block at 0x0000020DE9F3DCC0, 8 bytes long.
 Data: <  &#240;&#233;    > 00 00 F0 E9 0D 02 00 00 
{3834568} normal block at 0x0000020DEBC00370, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000020DE9F3DBD0, 8 bytes long.
 Data: < X&#199;&#235;    > 00 58 C7 EB 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020DE9F31250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020DE9F319A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000020DE9F47180, 16 bytes long.
 Data: <&#168;{&#244;&#233;            > A8 7B F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020DE9F46A00, 16 bytes long.
 Data: < {&#244;&#233;            > 80 7B F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020DE9F41AD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000020DE9F46910, 16 bytes long.
 Data: <X{&#244;&#233;            > 58 7B F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020DE9F46F50, 16 bytes long.
 Data: <0{&#244;&#233;            > 30 7B F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020DE9F47590, 16 bytes long.
 Data: < {&#244;&#233;            > 08 7B F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020DE9F46EB0, 16 bytes long.
 Data: <&#224;z&#244;&#233;            > E0 7A F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020DE9F44530, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000020DE9F47540, 16 bytes long.
 Data: <x&#243;&#242;&#233;            > 78 F3 F2 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020DE9F40CF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000020DE9F477C0, 16 bytes long.
 Data: <P&#243;&#242;&#233;            > 50 F3 F2 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020DE9F47630, 16 bytes long.
 Data: <(&#243;&#242;&#233;            > 28 F3 F2 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020DE9F469B0, 16 bytes long.
 Data: < &#243;&#242;&#233;            > 00 F3 F2 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020DE9F46F00, 16 bytes long.
 Data: <&#216;&#242;&#242;&#233;            > D8 F2 F2 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020DE9F46CD0, 16 bytes long.
 Data: <&#176;&#242;&#242;&#233;            > B0 F2 F2 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020DE9F468C0, 16 bytes long.
 Data: < &#242;&#242;&#233;            > 88 F2 F2 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020DE9F41350, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000020DE9F474A0, 16 bytes long.
 Data: <`&#242;&#242;&#233;            > 60 F2 F2 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020DE9F2F260, 320 bytes long.
 Data: <&#160;t&#244;&#233;    P &#244;&#233;    > A0 74 F4 E9 0D 02 00 00 50 13 F4 E9 0D 02 00 00 
{277} normal block at 0x0000020DE9F472C0, 16 bytes long.
 Data: <&#192;z&#244;&#233;            > C0 7A F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020DE9F46E60, 16 bytes long.
 Data: < z&#244;&#233;            > 98 7A F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020DE9F40FF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000020DE9F470E0, 16 bytes long.
 Data: <pz&#244;&#233;            > 70 7A F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020DE9F417D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000020DE9F47040, 16 bytes long.
 Data: <&#184;y&#244;&#233;            > B8 79 F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020DE9F47130, 16 bytes long.
 Data: < y&#244;&#233;            > 90 79 F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020DE9F46E10, 16 bytes long.
 Data: <hy&#244;&#233;            > 68 79 F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020DE9F47680, 16 bytes long.
 Data: <@y&#244;&#233;            > 40 79 F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020DE9F46A50, 16 bytes long.
 Data: < y&#244;&#233;            > 18 79 F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020DE9F47270, 16 bytes long.
 Data: <&#240;x&#244;&#233;            > F0 78 F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020DE9F46D70, 16 bytes long.
 Data: <@A&#244;&#233;            > 40 41 F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020DE9F44140, 40 bytes long.
 Data: <pm&#244;&#233;    pY&#190;&#235;    > 70 6D F4 E9 0D 02 00 00 70 59 BE EB 0D 02 00 00 
{263} normal block at 0x0000020DE9F47450, 16 bytes long.
 Data: <&#208;x&#244;&#233;            > D0 78 F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020DE9F47770, 16 bytes long.
 Data: <&#168;x&#244;&#233;            > A8 78 F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020DE9F415F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000020DE9F47400, 16 bytes long.
 Data: < x&#244;&#233;            > 80 78 F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020DE9F47880, 992 bytes long.
 Data: < t&#244;&#233;    &#240; &#244;&#233;    > 00 74 F4 E9 0D 02 00 00 F0 15 F4 E9 0D 02 00 00 
{95} normal block at 0x0000020DE9F41A10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000020DE9F3DC20, 16 bytes long.
 Data: <&#208;@&#244;&#233;            > D0 40 F4 E9 0D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020DE9F440D0, 40 bytes long.
 Data: < &#220;&#243;&#233;      &#244;&#233;    > 20 DC F3 E9 0D 02 00 00 10 1A F4 E9 0D 02 00 00 
{72} normal block at 0x0000020DE9F3D540, 16 bytes long.
 Data: < &#234;&#167; &#247;           > 80 EA A7 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020DE9F3E030, 16 bytes long.
 Data: <@&#233;&#167; &#247;           > 40 E9 A7 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020DE9F3D860, 16 bytes long.
 Data: <&#248;W&#164; &#247;           > F8 57 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020DE9F3D720, 16 bytes long.
 Data: <&#216;W&#164; &#247;           > D8 57 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020DE9F3D630, 16 bytes long.
 Data: <P &#164; &#247;           > 50 04 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020DE9F3DE50, 16 bytes long.
 Data: <0 &#164; &#247;           > 30 04 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020DE9F3DB30, 16 bytes long.
 Data: <&#224; &#164; &#247;           > E0 02 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020DE9F3DAE0, 16 bytes long.
 Data: <  &#164; &#247;           > 10 04 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020DE9F3D590, 16 bytes long.
 Data: <p &#164; &#247;           > 70 04 A4 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020DE9F3D680, 16 bytes long.
 Data: < &#192;&#162; &#247;           > 18 C0 A2 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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