Task 38602088

Name p38_A25_A08_r0_2-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND3548_0
Workunit 31556553
Created 9 Apr 2026, 21:10:34 UTC
Sent 9 Apr 2026, 21:10:49 UTC
Report deadline 14 Apr 2026, 21:10:49 UTC
Received 10 Apr 2026, 13:34:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 5 hours 14 min 47 sec
CPU time 5 hours 14 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.62 MB
Peak swap size 9.87 GB
Peak disk usage 4.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:35:37 (2820): wrapper (7.9.26016): starting
09:35:37 (2820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
09:35:42 (2820): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:35:42 (2820): 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\1\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\1\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
15:32:11 (2820): C:/Windows/system32/cmd.exe exited; CPU time 18887.593750
15:32:11 (2820): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 223939671 bytes.
Dumping objects ->
{3835251} normal block at 0x0000020B01A49910, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000020B7FC608D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000020B7FC607F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x0000020B7FC60780, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000020B7FC60710, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x0000020B01A59980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000020B01A48910, 235 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) : {3835161} normal block at 0x0000020B7FC5DD80, 8 bytes long.
 Data: <  &#195;     > 00 00 C3 7F 0B 02 00 00 
{3834559} normal block at 0x0000020B7FC4E0A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000020B7FC5D420, 8 bytes long.
 Data: <&#176;&#215;&#196;     > B0 D7 C4 7F 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000020B7FC51320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020B7FC523E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000020B7FC655F0, 16 bytes long.
 Data: < g&#198;             > 98 67 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020B7FC65500, 16 bytes long.
 Data: <pg&#198;             > 70 67 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020B7FC61820, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000020B7FC65870, 16 bytes long.
 Data: <Hg&#198;             > 48 67 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020B7FC66400, 16 bytes long.
 Data: < g&#198;             > 20 67 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020B7FC65EB0, 16 bytes long.
 Data: <&#248;f&#198;             > F8 66 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020B7FC65DC0, 16 bytes long.
 Data: <&#208;f&#198;             > D0 66 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020B7FC60550, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000020B7FC662C0, 16 bytes long.
 Data: < &#243;&#196;             > 08 F3 C4 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020B7FC61340, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000020B7FC661D0, 16 bytes long.
 Data: <&#224;&#242;&#196;             > E0 F2 C4 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020B7FC66040, 16 bytes long.
 Data: <&#184;&#242;&#196;             > B8 F2 C4 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020B7FC66360, 16 bytes long.
 Data: < &#242;&#196;             > 90 F2 C4 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020B7FC65820, 16 bytes long.
 Data: <h&#242;&#196;             > 68 F2 C4 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020B7FC66180, 16 bytes long.
 Data: <@&#242;&#196;             > 40 F2 C4 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020B7FC65E10, 16 bytes long.
 Data: < &#242;&#196;             > 18 F2 C4 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020B7FC61220, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000020B7FC65640, 16 bytes long.
 Data: <&#240;&#241;&#196;             > F0 F1 C4 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020B7FC4F1F0, 320 bytes long.
 Data: <@V&#198;       &#198;     > 40 56 C6 7F 0B 02 00 00 20 12 C6 7F 0B 02 00 00 
{273} normal block at 0x0000020B7FC65FF0, 16 bytes long.
 Data: <&#176;f&#198;             > B0 66 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020B7FC65B90, 16 bytes long.
 Data: < f&#198;             > 88 66 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020B7FC60B60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000020B7FC65E60, 16 bytes long.
 Data: <`f&#198;             > 60 66 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020B7FC60E60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000020B7FC65A50, 16 bytes long.
 Data: <&#168;e&#198;             > A8 65 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020B7FC65D70, 16 bytes long.
 Data: < e&#198;             > 80 65 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020B7FC66270, 16 bytes long.
 Data: <Xe&#198;             > 58 65 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020B7FC65F00, 16 bytes long.
 Data: <0e&#198;             > 30 65 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020B7FC663B0, 16 bytes long.
 Data: < e&#198;             > 08 65 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020B7FC66130, 16 bytes long.
 Data: <&#224;d&#198;             > E0 64 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020B7FC659B0, 16 bytes long.
 Data: <p &#198;             > 70 04 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020B7FC60470, 40 bytes long.
 Data: <&#176;Y&#198;       &#165;     > B0 59 C6 7F 0B 02 00 00 80 99 A5 01 0B 02 00 00 
{259} normal block at 0x0000020B7FC65FA0, 16 bytes long.
 Data: <&#192;d&#198;             > C0 64 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020B7FC660E0, 16 bytes long.
 Data: < d&#198;             > 98 64 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020B7FC617C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000020B7FC66220, 16 bytes long.
 Data: <pd&#198;             > 70 64 C6 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020B7FC66470, 992 bytes long.
 Data: < b&#198;     &#192; &#198;     > 20 62 C6 7F 0B 02 00 00 C0 17 C6 7F 0B 02 00 00 
{91} normal block at 0x0000020B7FC61A00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000020B7FC5DCE0, 16 bytes long.
 Data: <&#240;&#238;&#196;             > F0 EE C4 7F 0B 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000020B7FC4EEF0, 40 bytes long.
 Data: <&#224;&#220;&#197;       &#198;     > E0 DC C5 7F 0B 02 00 00 00 1A C6 7F 0B 02 00 00 
{68} normal block at 0x0000020B7FC5DC40, 16 bytes long.
 Data: < &#234;|&#174;&#246;           > 80 EA 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020B7FC5DE70, 16 bytes long.
 Data: <@&#233;|&#174;&#246;           > 40 E9 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020B7FC5D4C0, 16 bytes long.
 Data: <&#248;Wy&#174;&#246;           > F8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020B7FC5DBF0, 16 bytes long.
 Data: <&#216;Wy&#174;&#246;           > D8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020B7FC5DBA0, 16 bytes long.
 Data: <P y&#174;&#246;           > 50 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020B7FC5DB50, 16 bytes long.
 Data: <0 y&#174;&#246;           > 30 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020B7FC5D6F0, 16 bytes long.
 Data: <&#224; y&#174;&#246;           > E0 02 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020B7FC5DD30, 16 bytes long.
 Data: <  y&#174;&#246;           > 10 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020B7FC5D9C0, 16 bytes long.
 Data: <p y&#174;&#246;           > 70 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020B7FC5DEC0, 16 bytes long.
 Data: < &#192;w&#174;&#246;           > 18 C0 77 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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