Task 38607631

Name tnks2_A25_A24_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND3920_0
Workunit 31561089
Created 14 Apr 2026, 12:19:33 UTC
Sent 14 Apr 2026, 12:19:35 UTC
Report deadline 19 Apr 2026, 12:19:35 UTC
Received 14 Apr 2026, 15:17:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 2 hours 57 min 10 sec
CPU time 2 hours 55 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,069.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 531.96 MB
Peak swap size 6.55 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:20:45 (33576): wrapper (7.9.26016): starting
08:20:45 (33576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A24_0.pdb
QB_A25_A24_0.xml
QB_A25_A24.inpcrd
QB_A25_A24_input.yaml
QB_A25_A24.pdb
QB_A25_A24.prmtop
QB_A25_A24_sys.xml
run.bat
run.sh
08:20:46 (33576): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:20:46 (33576): 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
11:17:05 (33576): C:/Windows/system32/cmd.exe exited; CPU time 10526.843750
11:17:05 (33576): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 177148339 bytes.
Dumping objects ->
{3835463} normal block at 0x00000287AD9D6C80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x00000287AD9D6AC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x00000287AD9D6EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835430} normal block at 0x00000287AD9D6C10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x00000287AD9D6BA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835388} normal block at 0x00000287AF718840, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835377} normal block at 0x00000287AF72EDF0, 102 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) : {3835374} normal block at 0x00000287AD9CDD40, 8 bytes long.
 Data: <  &#255;&#173;&#135;   > 00 00 FF AD 87 02 00 00 
{3834652} normal block at 0x00000287AF72F420, 102 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 0x00000287AD9CDA20, 8 bytes long.
 Data: <&#240;@w&#175;&#135;   > F0 40 77 AF 87 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000287AD9C22C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000287AD9BF600, 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 0x00000287AD9D50B0, 16 bytes long.
 Data: <Hg &#173;&#135;           > 48 67 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000287AD9D56A0, 16 bytes long.
 Data: < g &#173;&#135;           > 20 67 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000287AD9CFFD0, 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 0x00000287AD9D5BA0, 16 bytes long.
 Data: <&#248;f &#173;&#135;           > F8 66 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000287AD9D5D30, 16 bytes long.
 Data: <&#208;f &#173;&#135;           > D0 66 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000287AD9D5CE0, 16 bytes long.
 Data: <&#168;f &#173;&#135;           > A8 66 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000287AD9D5600, 16 bytes long.
 Data: < f &#173;&#135;           > 80 66 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000287AD9D69E0, 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 0x00000287AD9D5E70, 16 bytes long.
 Data: <&#200; &#156;&#173;&#135;           > C8 18 9C AD 87 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000287AD9CFDF0, 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 0x00000287AD9D51F0, 16 bytes long.
 Data: <&#160; &#156;&#173;&#135;           > A0 18 9C AD 87 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000287AD9D5560, 16 bytes long.
 Data: <x &#156;&#173;&#135;           > 78 18 9C AD 87 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000287AD9D5B50, 16 bytes long.
 Data: <P &#156;&#173;&#135;           > 50 18 9C AD 87 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000287AD9D5A10, 16 bytes long.
 Data: <( &#156;&#173;&#135;           > 28 18 9C AD 87 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000287AD9D5380, 16 bytes long.
 Data: <  &#156;&#173;&#135;           > 00 18 9C AD 87 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000287AD9D5B00, 16 bytes long.
 Data: <&#216; &#156;&#173;&#135;           > D8 17 9C AD 87 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000287AD9CFEB0, 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 0x00000287AD9D5240, 16 bytes long.
 Data: <&#176; &#156;&#173;&#135;           > B0 17 9C AD 87 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000287AD9C17B0, 320 bytes long.
 Data: <@R &#173;&#135;   &#176;&#254;&#156;&#173;&#135;   > 40 52 9D AD 87 02 00 00 B0 FE 9C AD 87 02 00 00 
{274} normal block at 0x00000287AD9D5060, 16 bytes long.
 Data: <`f &#173;&#135;           > 60 66 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000287AD9D5290, 16 bytes long.
 Data: <8f &#173;&#135;           > 38 66 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000287AD9CFE50, 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 0x00000287AD9D5AB0, 16 bytes long.
 Data: < f &#173;&#135;           > 10 66 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000287AD9CFD90, 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 0x00000287AD9D5C90, 16 bytes long.
 Data: <Xe &#173;&#135;           > 58 65 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000287AD9D5790, 16 bytes long.
 Data: <0e &#173;&#135;           > 30 65 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000287AD9D5470, 16 bytes long.
 Data: < e &#173;&#135;           > 08 65 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000287AD9D5330, 16 bytes long.
 Data: <&#224;d &#173;&#135;           > E0 64 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000287AD9D5150, 16 bytes long.
 Data: <&#184;d &#173;&#135;           > B8 64 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000287AD9D5920, 16 bytes long.
 Data: < d &#173;&#135;           > 90 64 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000287AD9D58D0, 16 bytes long.
 Data: <&#208;&#232;&#155;&#173;&#135;           > D0 E8 9B AD 87 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000287AD9BE8D0, 40 bytes long.
 Data: <&#208;X &#173;&#135;   @ q&#175;&#135;   > D0 58 9D AD 87 02 00 00 40 88 71 AF 87 02 00 00 
{260} normal block at 0x00000287AD9D5BF0, 16 bytes long.
 Data: <pd &#173;&#135;           > 70 64 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000287AD9D56F0, 16 bytes long.
 Data: <Hd &#173;&#135;           > 48 64 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000287AD9CFD30, 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 0x00000287AD9D5D80, 16 bytes long.
 Data: < d &#173;&#135;           > 20 64 9D AD 87 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000287AD9D6420, 992 bytes long.
 Data: < ] &#173;&#135;   0&#253;&#156;&#173;&#135;   > 80 5D 9D AD 87 02 00 00 30 FD 9C AD 87 02 00 00 
{92} normal block at 0x00000287AD9D0090, 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 0x00000287AD9CD700, 16 bytes long.
 Data: <&#224;&#220;&#155;&#173;&#135;           > E0 DC 9B AD 87 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000287AD9BDCE0, 40 bytes long.
 Data: < &#215;&#156;&#173;&#135;      &#173;&#135;   > 00 D7 9C AD 87 02 00 00 90 00 9D AD 87 02 00 00 
{69} normal block at 0x00000287AD9CD8E0, 16 bytes long.
 Data: < &#234;&#207;`&#247;           > 80 EA CF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000287AD9CD7F0, 16 bytes long.
 Data: <@&#233;&#207;`&#247;           > 40 E9 CF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000287AD9CD480, 16 bytes long.
 Data: <&#248;W&#204;`&#247;           > F8 57 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000287AD9CE290, 16 bytes long.
 Data: <&#216;W&#204;`&#247;           > D8 57 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000287AD9CD9D0, 16 bytes long.
 Data: <P &#204;`&#247;           > 50 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000287AD9CDED0, 16 bytes long.
 Data: <0 &#204;`&#247;           > 30 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000287AD9CDBB0, 16 bytes long.
 Data: <&#224; &#204;`&#247;           > E0 02 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000287AD9CD5C0, 16 bytes long.
 Data: <  &#204;`&#247;           > 10 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000287AD9CDE80, 16 bytes long.
 Data: <p &#204;`&#247;           > 70 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000287AD9CD6B0, 16 bytes long.
 Data: < &#192;&#202;`&#247;           > 18 C0 CA 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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