Task 38621111

Name p38_2_A11_A33_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND9523_2
Workunit 31571408
Created 19 Apr 2026, 20:38:34 UTC
Sent 19 Apr 2026, 20:38:43 UTC
Report deadline 24 Apr 2026, 20:38:43 UTC
Received 20 Apr 2026, 12:35:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 4 hours 29 min 59 sec
CPU time 4 hours 29 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,936.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.56 MB
Peak swap size 6.85 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:39:49 (26012): wrapper (7.9.26016): starting
15:39:49 (26012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A33_0.pdb
QB_A11_A33_0.xml
QB_A11_A33.inpcrd
QB_A11_A33_input.yaml
QB_A11_A33.pdb
QB_A11_A33.prmtop
QB_A11_A33_sys.xml
run.bat
run.sh
15:39:50 (26012): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:39:50 (26012): 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
20:09:08 (26012): C:/Windows/system32/cmd.exe exited; CPU time 16162.968750
20:09:08 (26012): 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: 311095837 bytes.
Dumping objects ->
{3835570} normal block at 0x000002A72C091090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000002A72C091330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x000002A72C090AE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x000002A72C0916B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x000002A72C090CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x000002A72C1CC610, 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) : {3835482} normal block at 0x000002A72A5CC1A0, 8 bytes long.
 Data: <  V*&#167;   > 00 00 56 2A A7 02 00 00 
{3833973} normal block at 0x000002A72A5CB430, 8 bytes long.
 Data: < Y%,&#167;   > 00 59 25 2C A7 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002A72A5C1D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002A72A5C29E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000002A72A5D7A70, 16 bytes long.
 Data: <&#168;~]*&#167;           > A8 7E 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002A72A5D76B0, 16 bytes long.
 Data: < ~]*&#167;           > 80 7E 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002A72A5D17F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000002A72A5D7980, 16 bytes long.
 Data: <X~]*&#167;           > 58 7E 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A72A5D7110, 16 bytes long.
 Data: <0~]*&#167;           > 30 7E 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A72A5D75C0, 16 bytes long.
 Data: < ~]*&#167;           > 08 7E 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A72A5D6C10, 16 bytes long.
 Data: <&#224;}]*&#167;           > E0 7D 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A72A5D3640, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000002A72A5D6E90, 16 bytes long.
 Data: <h \*&#167;           > 68 0A 5C 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A72A5D16D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000002A72A5D6D00, 16 bytes long.
 Data: <@ \*&#167;           > 40 0A 5C 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A72A5D6F30, 16 bytes long.
 Data: <  \*&#167;           > 18 0A 5C 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A72A5D6EE0, 16 bytes long.
 Data: <&#240;	\*&#167;           > F0 09 5C 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A72A5D7840, 16 bytes long.
 Data: <&#200;	\*&#167;           > C8 09 5C 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A72A5D7A20, 16 bytes long.
 Data: <&#160;	\*&#167;           > A0 09 5C 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A72A5D7610, 16 bytes long.
 Data: <x	\*&#167;           > 78 09 5C 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A72A5D1250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000002A72A5D7070, 16 bytes long.
 Data: <P	\*&#167;           > 50 09 5C 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A72A5C0950, 320 bytes long.
 Data: <pp]*&#167;   P ]*&#167;   > 70 70 5D 2A A7 02 00 00 50 12 5D 2A A7 02 00 00 
{282} normal block at 0x000002A72A5D7020, 16 bytes long.
 Data: <&#192;}]*&#167;           > C0 7D 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A72A5D7570, 16 bytes long.
 Data: < }]*&#167;           > 98 7D 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A72A5D0B90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000002A72A5D77F0, 16 bytes long.
 Data: <p}]*&#167;           > 70 7D 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A72A5D11F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000002A72A5D7930, 16 bytes long.
 Data: <&#184;|]*&#167;           > B8 7C 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A72A5D6FD0, 16 bytes long.
 Data: < |]*&#167;           > 90 7C 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A72A5D6CB0, 16 bytes long.
 Data: <h|]*&#167;           > 68 7C 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A72A5D79D0, 16 bytes long.
 Data: <@|]*&#167;           > 40 7C 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A72A5D6E40, 16 bytes long.
 Data: < |]*&#167;           > 18 7C 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A72A5D7520, 16 bytes long.
 Data: <&#240;{]*&#167;           > F0 7B 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A72A5D7250, 16 bytes long.
 Data: < 4]*&#167;           > 10 34 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A72A5D3410, 40 bytes long.
 Data: <Pr]*&#167;    &#198; ,&#167;   > 50 72 5D 2A A7 02 00 00 10 C6 1C 2C A7 02 00 00 
{268} normal block at 0x000002A72A5D6C60, 16 bytes long.
 Data: <&#208;{]*&#167;           > D0 7B 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A72A5D7200, 16 bytes long.
 Data: <&#168;{]*&#167;           > A8 7B 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A72A5D0DD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000002A72A5D78E0, 16 bytes long.
 Data: < {]*&#167;           > 80 7B 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A72A5D7B80, 992 bytes long.
 Data: <&#224;x]*&#167;   &#208; ]*&#167;   > E0 78 5D 2A A7 02 00 00 D0 0D 5D 2A A7 02 00 00 
{100} normal block at 0x000002A72A5D1670, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000002A72A5CB7A0, 16 bytes long.
 Data: < 0]*&#167;           > 20 30 5D 2A A7 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000002A72A5D3020, 40 bytes long.
 Data: <&#160;&#183;\*&#167;   p ]*&#167;   > A0 B7 5C 2A A7 02 00 00 70 16 5D 2A A7 02 00 00 
{77} normal block at 0x000002A72A5CBA70, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002A72A5CBB10, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002A72A5CB840, 16 bytes long.
 Data: <&#248;W&#254; &#246;           > F8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002A72A5CB4D0, 16 bytes long.
 Data: <&#216;W&#254; &#246;           > D8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002A72A5CBA20, 16 bytes long.
 Data: <P &#254; &#246;           > 50 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A72A5CBC50, 16 bytes long.
 Data: <0 &#254; &#246;           > 30 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A72A5CBCF0, 16 bytes long.
 Data: <&#224; &#254; &#246;           > E0 02 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A72A5CC010, 16 bytes long.
 Data: <  &#254; &#246;           > 10 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A72A5CB8E0, 16 bytes long.
 Data: <p &#254; &#246;           > 70 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A72A5CBD90, 16 bytes long.
 Data: < &#192;&#252; &#246;           > 18 C0 FC 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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