Task 38598456

Name p38_A23_A28_r0_4-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND4305_5
Workunit 31553316
Created 8 Apr 2026, 9:54:06 UTC
Sent 8 Apr 2026, 9:54:20 UTC
Report deadline 13 Apr 2026, 9:54:20 UTC
Received 9 Apr 2026, 6:32:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641165
Run time 2 hours 51 min 53 sec
CPU time 2 hours 46 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,583.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 697.19 MB
Peak swap size 10.10 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:39:43 (5856): wrapper (7.9.26016): starting
23:39:43 (5856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
23:39:45 (5856): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:39:45 (5856): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
02:30:41 (5856): C:/Windows/system32/cmd.exe exited; CPU time 9990.140625
02:30:41 (5856): 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: 193797031 bytes.
Dumping objects ->
{3835211} normal block at 0x000002067E25D880, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000002067E25D570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000002067E25D500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835178} normal block at 0x000002067E25CC40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835167} normal block at 0x000002067C495050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835136} normal block at 0x000002067E2A9B70, 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) : {3835123} normal block at 0x000002067C48DE10, 8 bytes long.
 Data: <  &#151;|    > 00 00 97 7C 06 02 00 00 
{3833965} normal block at 0x000002067C48E1D0, 8 bytes long.
 Data: <p&#218;G|    > 70 DA 47 7C 06 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002067C481860, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002067C4826A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002067C495F00, 16 bytes long.
 Data: < mI|            > 88 6D 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002067C4967C0, 16 bytes long.
 Data: <`mI|            > 60 6D 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002067C490280, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002067C4969F0, 16 bytes long.
 Data: <8mI|            > 38 6D 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002067C495B40, 16 bytes long.
 Data: < mI|            > 10 6D 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002067C496540, 16 bytes long.
 Data: <&#232;lI|            > E8 6C 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002067C496310, 16 bytes long.
 Data: <&#192;lI|            > C0 6C 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002067C4952F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002067C496770, 16 bytes long.
 Data: <&#168; H|            > A8 0A 48 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002067C490220, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002067C496720, 16 bytes long.
 Data: <  H|            > 80 0A 48 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002067C496810, 16 bytes long.
 Data: <X H|            > 58 0A 48 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002067C495D70, 16 bytes long.
 Data: <0 H|            > 30 0A 48 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002067C495F50, 16 bytes long.
 Data: <  H|            > 08 0A 48 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002067C495FA0, 16 bytes long.
 Data: <&#224;	H|            > E0 09 48 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002067C4964A0, 16 bytes long.
 Data: <&#184;	H|            > B8 09 48 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002067C48FC80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002067C495D20, 16 bytes long.
 Data: < 	H|            > 90 09 48 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002067C480990, 320 bytes long.
 Data: < ]I|     &#252;H|    > 20 5D 49 7C 06 02 00 00 80 FC 48 7C 06 02 00 00 
{278} normal block at 0x000002067C4961D0, 16 bytes long.
 Data: <&#160;lI|            > A0 6C 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002067C496900, 16 bytes long.
 Data: <xlI|            > 78 6C 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002067C48F980, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002067C496090, 16 bytes long.
 Data: <PlI|            > 50 6C 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002067C4901C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002067C496450, 16 bytes long.
 Data: < kI|            > 98 6B 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002067C4960E0, 16 bytes long.
 Data: <pkI|            > 70 6B 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002067C496040, 16 bytes long.
 Data: <HkI|            > 48 6B 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002067C4966D0, 16 bytes long.
 Data: < kI|            > 20 6B 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002067C496680, 16 bytes long.
 Data: <&#248;jI|            > F8 6A 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002067C4965E0, 16 bytes long.
 Data: <&#208;jI|            > D0 6A 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002067C495E10, 16 bytes long.
 Data: < NI|            > 90 4E 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002067C494E90, 40 bytes long.
 Data: < ^I|    p&#155;*~    > 10 5E 49 7C 06 02 00 00 70 9B 2A 7E 06 02 00 00 
{264} normal block at 0x000002067C496400, 16 bytes long.
 Data: <&#176;jI|            > B0 6A 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002067C4968B0, 16 bytes long.
 Data: < jI|            > 88 6A 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002067C48F8C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002067C496860, 16 bytes long.
 Data: <`jI|            > 60 6A 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002067C496A60, 992 bytes long.
 Data: <`hI|    &#192;&#248;H|    > 60 68 49 7C 06 02 00 00 C0 F8 48 7C 06 02 00 00 
{96} normal block at 0x000002067C4902E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002067C48DF50, 16 bytes long.
 Data: < UI|            > 20 55 49 7C 06 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002067C495520, 40 bytes long.
 Data: <P&#223;H|    &#224; I|    > 50 DF 48 7C 06 02 00 00 E0 02 49 7C 06 02 00 00 
{73} normal block at 0x000002067C48E3B0, 16 bytes long.
 Data: < &#234;&#221; &#246;           > 80 EA DD 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002067C48D550, 16 bytes long.
 Data: <@&#233;&#221; &#246;           > 40 E9 DD 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002067C48DAF0, 16 bytes long.
 Data: <&#248;W&#218; &#246;           > F8 57 DA 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002067C48DD20, 16 bytes long.
 Data: <&#216;W&#218; &#246;           > D8 57 DA 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002067C48DEB0, 16 bytes long.
 Data: <P &#218; &#246;           > 50 04 DA 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002067C48DB40, 16 bytes long.
 Data: <0 &#218; &#246;           > 30 04 DA 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002067C48DAA0, 16 bytes long.
 Data: <&#224; &#218; &#246;           > E0 02 DA 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002067C48E180, 16 bytes long.
 Data: <  &#218; &#246;           > 10 04 DA 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002067C48E130, 16 bytes long.
 Data: <p &#218; &#246;           > 70 04 DA 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002067C48E0E0, 16 bytes long.
 Data: < &#192;&#216; &#246;           > 18 C0 D8 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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