Task 38641808

Name BACE_A04_A35_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND4734_0
Workunit 31588901
Created 3 May 2026, 8:18:53 UTC
Sent 3 May 2026, 8:18:58 UTC
Report deadline 8 May 2026, 8:18:58 UTC
Received 3 May 2026, 11:31:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638317
Run time 3 hours 12 min 24 sec
CPU time 3 hours 14 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 45,026.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.74 MB
Peak swap size 9.94 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:20:15 (24164): wrapper (7.9.26016): starting
17:20:15 (24164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A35_0.pdb
QB_A04_A35_0.xml
QB_A04_A35.inpcrd
QB_A04_A35_input.yaml
QB_A04_A35.pdb
QB_A04_A35.prmtop
QB_A04_A35_sys.xml
run.bat
run.sh
17:20:16 (24164): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:20:16 (24164): 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\14\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\14\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
20:30:09 (24164): C:/Windows/system32/cmd.exe exited; CPU time 11681.015625
20:30:09 (24164): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 222164839 bytes.
Dumping objects ->
{3835557} normal block at 0x0000029F777B6130, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x0000029F777B5F70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x0000029F777B5B10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835524} normal block at 0x0000029F777B5F00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x0000029F777B5E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835482} normal block at 0x0000029F79978F90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835471} normal block at 0x0000029F7780D6B0, 141 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) : {3835468} normal block at 0x0000029F777AD210, 8 bytes long.
 Data: <  &#203;w    > 00 00 CB 77 9F 02 00 00 
{3834748} normal block at 0x0000029F7780D920, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834049} normal block at 0x0000029F777AD080, 8 bytes long.
 Data: <@6 y    > 40 36 9D 79 9F 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000029F777A10F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029F777A1C30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000029F777B71B0, 16 bytes long.
 Data: < u{w            > 98 75 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029F777B7160, 16 bytes long.
 Data: <pu{w            > 70 75 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029F777B0C30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000029F777B6530, 16 bytes long.
 Data: <Hu{w            > 48 75 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029F777B6E90, 16 bytes long.
 Data: < u{w            > 20 75 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029F777B6850, 16 bytes long.
 Data: < t{w            > F8 74 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029F777B7070, 16 bytes long.
 Data: <&#208;t{w            > D0 74 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029F777B61A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000029F777B6580, 16 bytes long.
 Data: <&#216;&#179;yw            > D8 B3 79 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029F777B0690, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000029F777B6990, 16 bytes long.
 Data: <&#176;&#179;yw            > B0 B3 79 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029F777B64E0, 16 bytes long.
 Data: < &#179;yw            > 88 B3 79 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029F777B6E40, 16 bytes long.
 Data: <`&#179;yw            > 60 B3 79 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029F777B67B0, 16 bytes long.
 Data: <8&#179;yw            > 38 B3 79 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029F777B6CB0, 16 bytes long.
 Data: < &#179;yw            > 10 B3 79 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029F777B69E0, 16 bytes long.
 Data: < &#178;yw            > E8 B2 79 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029F777B11D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000029F777B6940, 16 bytes long.
 Data: <&#192;&#178;yw            > C0 B2 79 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029F7779B2C0, 320 bytes long.
 Data: <@i{w    &#208; {w    > 40 69 7B 77 9F 02 00 00 D0 11 7B 77 9F 02 00 00 
{274} normal block at 0x0000029F777B7110, 16 bytes long.
 Data: <&#176;t{w            > B0 74 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029F777B6C60, 16 bytes long.
 Data: < t{w            > 88 74 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029F777B0B70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000029F777B7200, 16 bytes long.
 Data: <`t{w            > 60 74 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029F777B0E10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000029F777B68F0, 16 bytes long.
 Data: <&#168;s{w            > A8 73 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029F777B6FD0, 16 bytes long.
 Data: < s{w            > 80 73 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029F777B6DA0, 16 bytes long.
 Data: <Xs{w            > 58 73 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029F777B6710, 16 bytes long.
 Data: <0s{w            > 30 73 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029F777B6F80, 16 bytes long.
 Data: < s{w            > 08 73 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029F777B65D0, 16 bytes long.
 Data: < r{w            > E0 72 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029F777B68A0, 16 bytes long.
 Data: <@]{w            > 40 5D 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029F777B5D40, 40 bytes long.
 Data: < h{w       y    > A0 68 7B 77 9F 02 00 00 90 8F 97 79 9F 02 00 00 
{260} normal block at 0x0000029F777B6C10, 16 bytes long.
 Data: <&#192;r{w            > C0 72 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029F777B63F0, 16 bytes long.
 Data: < r{w            > 98 72 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029F777B0BD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000029F777B6760, 16 bytes long.
 Data: <pr{w            > 70 72 7B 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029F777B7270, 992 bytes long.
 Data: <`g{w    &#208; {w    > 60 67 7B 77 9F 02 00 00 D0 0B 7B 77 9F 02 00 00 
{92} normal block at 0x0000029F777B0750, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000029F777ADC60, 16 bytes long.
 Data: <P&#215;yw            > 50 D7 79 77 9F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000029F7779D750, 40 bytes long.
 Data: <`&#220;zw    P {w    > 60 DC 7A 77 9F 02 00 00 50 07 7B 77 9F 02 00 00 
{67} normal block at 0x0000029F777ADD00, 16 bytes long.
 Data: <  ]&#167;            > 80 EA 5D A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029F777AD1C0, 16 bytes long.
 Data: <@ ]&#167;            > 40 E9 5D A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029F777AD940, 16 bytes long.
 Data: < WZ&#167;            > F8 57 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029F777AD990, 16 bytes long.
 Data: <&#216;WZ&#167;            > D8 57 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029F777AD5D0, 16 bytes long.
 Data: <P Z&#167;            > 50 04 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029F777AD120, 16 bytes long.
 Data: <0 Z&#167;            > 30 04 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029F777AD350, 16 bytes long.
 Data: <  Z&#167;            > E0 02 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029F777ADE90, 16 bytes long.
 Data: <  Z&#167;            > 10 04 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029F777ADC10, 16 bytes long.
 Data: <p Z&#167;            > 70 04 5A A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029F777AD300, 16 bytes long.
 Data: < &#192;X&#167;            > 18 C0 58 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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