Task 38627497

Name cdk8_A22_A11_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6723_1
Workunit 31577342
Created 24 Apr 2026, 12:00:07 UTC
Sent 24 Apr 2026, 12:13:31 UTC
Report deadline 29 Apr 2026, 12:13:31 UTC
Received 25 Apr 2026, 5:03:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 6 hours 26 min 23 sec
CPU time 6 hours 26 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,243.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 985.59 MB
Peak swap size 13.35 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:42:58 (29580): wrapper (7.9.26016): starting
00:42:58 (29580): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A11_0.pdb
QB_A22_A11_0.xml
QB_A22_A11.inpcrd
QB_A22_A11_input.yaml
QB_A22_A11.pdb
QB_A22_A11.prmtop
QB_A22_A11_sys.xml
run.bat
run.sh
00:43:00 (29580): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:43:00 (29580): 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\2\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\2\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
07:03:15 (29580): C:/Windows/system32/cmd.exe exited; CPU time 23183.796875
07:03:15 (29580): 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: 352615481 bytes.
Dumping objects ->
{3835250} normal block at 0x0000023E1A420B50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000023E1A421410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000023E1A420C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x0000023E1A4207D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000023E1A421170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x0000023E1A4CBEA0, 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) : {3835162} normal block at 0x0000023E189970C0, 8 bytes long.
 Data: <  # >   > 00 00 23 1A 3E 02 00 00 
{3833957} normal block at 0x0000023E189973E0, 8 bytes long.
 Data: <&#160;&#214;&#167; >   > A0 D6 A7 18 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023E189A14A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023E189A23E0, 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 0x0000023E189A24E0, 16 bytes long.
 Data: <&#200;;&#154; >           > C8 3B 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023E189A2DF0, 16 bytes long.
 Data: <&#160;;&#154; >           > A0 3B 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023E1899C210, 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 0x0000023E189A27B0, 16 bytes long.
 Data: <x;&#154; >           > 78 3B 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023E189A2B70, 16 bytes long.
 Data: <P;&#154; >           > 50 3B 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023E189A2AD0, 16 bytes long.
 Data: <(;&#154; >           > 28 3B 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023E189A2A80, 16 bytes long.
 Data: < ;&#154; >           > 00 3B 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023E1899D570, 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 0x0000023E189A26C0, 16 bytes long.
 Data: <x#&#154; >           > 78 23 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023E1899BD30, 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 0x0000023E189A2620, 16 bytes long.
 Data: <P#&#154; >           > 50 23 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023E189A2DA0, 16 bytes long.
 Data: <(#&#154; >           > 28 23 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023E189A3020, 16 bytes long.
 Data: < #&#154; >           > 00 23 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023E189A32F0, 16 bytes long.
 Data: <&#216;"&#154; >           > D8 22 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023E189A2C10, 16 bytes long.
 Data: <&#176;"&#154; >           > B0 22 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023E189A3110, 16 bytes long.
 Data: < "&#154; >           > 88 22 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023E1899C1B0, 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 0x0000023E189A3430, 16 bytes long.
 Data: <`"&#154; >           > 60 22 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023E189A2260, 320 bytes long.
 Data: <04&#154; >   &#176;&#193;  >   > 30 34 9A 18 3E 02 00 00 B0 C1 99 18 3E 02 00 00 
{274} normal block at 0x0000023E189A2710, 16 bytes long.
 Data: <&#224;:&#154; >           > E0 3A 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023E189A2B20, 16 bytes long.
 Data: <&#184;:&#154; >           > B8 3A 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023E1899C030, 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 0x0000023E189A33E0, 16 bytes long.
 Data: < :&#154; >           > 90 3A 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023E1899BCD0, 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 0x0000023E189A2D50, 16 bytes long.
 Data: <&#216;9&#154; >           > D8 39 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023E189A32A0, 16 bytes long.
 Data: <&#176;9&#154; >           > B0 39 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023E189A31B0, 16 bytes long.
 Data: < 9&#154; >           > 88 39 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023E189A2E40, 16 bytes long.
 Data: <`9&#154; >           > 60 39 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023E189A2530, 16 bytes long.
 Data: <89&#154; >           > 38 39 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023E189A3200, 16 bytes long.
 Data: < 9&#154; >           > 10 39 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023E189A3390, 16 bytes long.
 Data: < &#213;  >           > 00 D5 99 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023E1899D500, 40 bytes long.
 Data: < 3&#154; >   &#160;&#190;L >   > 90 33 9A 18 3E 02 00 00 A0 BE 4C 1A 3E 02 00 00 
{260} normal block at 0x0000023E189A2CB0, 16 bytes long.
 Data: <&#240;8&#154; >           > F0 38 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023E189A28F0, 16 bytes long.
 Data: <&#200;8&#154; >           > C8 38 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023E1899B970, 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 0x0000023E189A3250, 16 bytes long.
 Data: <&#160;8&#154; >           > A0 38 9A 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023E189A38A0, 992 bytes long.
 Data: <P2&#154; >   p&#185;  >   > 50 32 9A 18 3E 02 00 00 70 B9 99 18 3E 02 00 00 
{92} normal block at 0x0000023E1899C390, 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 0x0000023E189972F0, 16 bytes long.
 Data: < &#209;  >           > 10 D1 99 18 3E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023E1899D110, 40 bytes long.
 Data: <&#240;r  >    &#195;  >   > F0 72 99 18 3E 02 00 00 90 C3 99 18 3E 02 00 00 
{69} normal block at 0x0000023E189972A0, 16 bytes long.
 Data: < &#234; &#187;&#246;           > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023E18996DF0, 16 bytes long.
 Data: <@&#233; &#187;&#246;           > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023E18996C10, 16 bytes long.
 Data: <&#248;W &#187;&#246;           > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023E18997480, 16 bytes long.
 Data: <&#216;W &#187;&#246;           > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023E18996E90, 16 bytes long.
 Data: <P  &#187;&#246;           > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023E18996F80, 16 bytes long.
 Data: <0  &#187;&#246;           > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023E18996B20, 16 bytes long.
 Data: <&#224;  &#187;&#246;           > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023E189974D0, 16 bytes long.
 Data: <   &#187;&#246;           > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023E18997390, 16 bytes long.
 Data: <p  &#187;&#246;           > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023E18996A80, 16 bytes long.
 Data: < &#192; &#187;&#246;           > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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