Task 38625998

Name p38_2_A23_A28_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND1221_0
Workunit 31576119
Created 24 Apr 2026, 6:58:51 UTC
Sent 24 Apr 2026, 6:58:53 UTC
Report deadline 29 Apr 2026, 6:58:53 UTC
Received 24 Apr 2026, 17:32:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 2 hours 36 min 49 sec
CPU time 2 hours 36 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 713.71 MB
Peak swap size 6.98 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:55:39 (29496): wrapper (7.9.26016): starting
16:55:39 (29496): 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
16:55:40 (29496): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:55:40 (29496): 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\3\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\3\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
19:31:56 (29496): C:/Windows/system32/cmd.exe exited; CPU time 9380.765625
19:31:56 (29496): 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: 152845215 bytes.
Dumping objects ->
{3835225} normal block at 0x000001EC03517EE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001EC03518570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001EC01764640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000001EC01764480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001EC017645D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000001EC034C46F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001EC017BDB70, 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) : {3835136} normal block at 0x000001EC0175DA30, 8 bytes long.
 Data: <  &#196; &#236;   > 00 00 C4 01 EC 01 00 00 
{3834539} normal block at 0x000001EC017BD690, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001EC0175D120, 8 bytes long.
 Data: < kQ &#236;   > 00 6B 51 03 EC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EC01751740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EC0174E670, 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 0x000001EC01765310, 16 bytes long.
 Data: <Hav &#236;           > 48 61 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EC01764E60, 16 bytes long.
 Data: < av &#236;           > 20 61 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EC01760F10, 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 0x000001EC017657C0, 16 bytes long.
 Data: <&#248;`v &#236;           > F8 60 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EC01765180, 16 bytes long.
 Data: <&#208;`v &#236;           > D0 60 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EC01764EB0, 16 bytes long.
 Data: <&#168;`v &#236;           > A8 60 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EC01765DB0, 16 bytes long.
 Data: < `v &#236;           > 80 60 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EC01764950, 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 0x000001EC017652C0, 16 bytes long.
 Data: <X&#199;t &#236;           > 58 C7 74 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EC017604F0, 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 0x000001EC01765130, 16 bytes long.
 Data: <0&#199;t &#236;           > 30 C7 74 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EC01765950, 16 bytes long.
 Data: < &#199;t &#236;           > 08 C7 74 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EC017650E0, 16 bytes long.
 Data: <&#224;&#198;t &#236;           > E0 C6 74 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EC01765900, 16 bytes long.
 Data: <&#184;&#198;t &#236;           > B8 C6 74 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EC01765CC0, 16 bytes long.
 Data: < &#198;t &#236;           > 90 C6 74 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EC01764FF0, 16 bytes long.
 Data: <h&#198;t &#236;           > 68 C6 74 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EC017609D0, 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 0x000001EC01765090, 16 bytes long.
 Data: <@&#198;t &#236;           > 40 C6 74 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EC0174C640, 320 bytes long.
 Data: < Pv &#236;   &#208;	v &#236;   > 90 50 76 01 EC 01 00 00 D0 09 76 01 EC 01 00 00 
{274} normal block at 0x000001EC01765AE0, 16 bytes long.
 Data: <``v &#236;           > 60 60 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EC01764FA0, 16 bytes long.
 Data: <8`v &#236;           > 38 60 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EC01760AF0, 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 0x000001EC01765BD0, 16 bytes long.
 Data: < `v &#236;           > 10 60 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EC01760250, 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 0x000001EC01765680, 16 bytes long.
 Data: <X_v &#236;           > 58 5F 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EC017656D0, 16 bytes long.
 Data: <0_v &#236;           > 30 5F 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EC01765C70, 16 bytes long.
 Data: < _v &#236;           > 08 5F 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EC017658B0, 16 bytes long.
 Data: <&#224;^v &#236;           > E0 5E 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EC01765A40, 16 bytes long.
 Data: <&#184;^v &#236;           > B8 5E 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EC017659F0, 16 bytes long.
 Data: < ^v &#236;           > 90 5E 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EC01765A90, 16 bytes long.
 Data: <pHv &#236;           > 70 48 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EC01764870, 40 bytes long.
 Data: < Zv &#236;   &#240;FL &#236;   > 90 5A 76 01 EC 01 00 00 F0 46 4C 03 EC 01 00 00 
{260} normal block at 0x000001EC01765D60, 16 bytes long.
 Data: <p^v &#236;           > 70 5E 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EC01765770, 16 bytes long.
 Data: <H^v &#236;           > 48 5E 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EC01760430, 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 0x000001EC01764F50, 16 bytes long.
 Data: < ^v &#236;           > 20 5E 76 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EC01765E20, 992 bytes long.
 Data: <POv &#236;   0 v &#236;   > 50 4F 76 01 EC 01 00 00 30 04 76 01 EC 01 00 00 
{92} normal block at 0x000001EC017610F0, 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 0x000001EC0175DA80, 16 bytes long.
 Data: <0 u &#236;           > 30 11 75 01 EC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EC01751130, 40 bytes long.
 Data: < &#218;u &#236;   &#240; v &#236;   > 80 DA 75 01 EC 01 00 00 F0 10 76 01 EC 01 00 00 
{69} normal block at 0x000001EC0175D030, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EC0175CFE0, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EC0175D0D0, 16 bytes long.
 Data: <&#248;W &#224;&#246;           > F8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EC0175CD60, 16 bytes long.
 Data: <&#216;W &#224;&#246;           > D8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EC0175D710, 16 bytes long.
 Data: <P  &#224;&#246;           > 50 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EC0175D800, 16 bytes long.
 Data: <0  &#224;&#246;           > 30 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EC0175D580, 16 bytes long.
 Data: <&#224;  &#224;&#246;           > E0 02 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EC0175D530, 16 bytes long.
 Data: <   &#224;&#246;           > 10 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EC0175CEF0, 16 bytes long.
 Data: <p  &#224;&#246;           > 70 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EC0175CD10, 16 bytes long.
 Data: < &#192;&#139;&#224;&#246;           > 18 C0 8B E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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