Task 38609460

Name tnks2_A21_A15_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND5720_0
Workunit 31562517
Created 14 Apr 2026, 23:54:45 UTC
Sent 14 Apr 2026, 23:54:48 UTC
Report deadline 19 Apr 2026, 23:54:48 UTC
Received 15 Apr 2026, 2:54:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 2 hours 58 min 43 sec
CPU time 2 hours 56 min 49 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 548.85 MB
Peak swap size 6.57 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:56:07 (46700): wrapper (7.9.26016): starting
19:56:07 (46700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A15_0.pdb
QB_A21_A15_0.xml
QB_A21_A15.inpcrd
QB_A21_A15_input.yaml
QB_A21_A15.pdb
QB_A21_A15.prmtop
QB_A21_A15_sys.xml
run.bat
run.sh
19:56:08 (46700): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:56:08 (46700): 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
22:53:59 (46700): C:/Windows/system32/cmd.exe exited; CPU time 10609.281250
22:53:59 (46700): 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: 181648217 bytes.
Dumping objects ->
{3835463} normal block at 0x00000185744B8030, 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 0x00000185744B8500, 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 0x00000185744B8490, 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 0x00000185744B8180, 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 0x00000185744B8420, 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 0x0000018576106670, 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 0x00000185761206E0, 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 0x00000185744AF610, 8 bytes long.
 Data: <  At&#133;   > 00 00 41 74 85 01 00 00 
{3834652} normal block at 0x00000185761209A0, 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 0x00000185744AFA70, 8 bytes long.
 Data: <0g v&#133;   > 30 67 16 76 85 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000185744A3110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000185744A37E0, 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 0x00000185744B6D10, 16 bytes long.
 Data: <(}Kt&#133;           > 28 7D 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000185744B6CC0, 16 bytes long.
 Data: < }Kt&#133;           > 00 7D 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000185744B1BF0, 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 0x00000185744B6C70, 16 bytes long.
 Data: <&#216;|Kt&#133;           > D8 7C 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000185744B6C20, 16 bytes long.
 Data: <&#176;|Kt&#133;           > B0 7C 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000185744B6BD0, 16 bytes long.
 Data: < |Kt&#133;           > 88 7C 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000185744B7260, 16 bytes long.
 Data: <`|Kt&#133;           > 60 7C 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000185744B7E70, 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 0x00000185744B7440, 16 bytes long.
 Data: < "Jt&#133;           > 18 22 4A 74 85 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000185744B1650, 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 0x00000185744B6B80, 16 bytes long.
 Data: <&#240;!Jt&#133;           > F0 21 4A 74 85 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000185744B6B30, 16 bytes long.
 Data: <&#200;!Jt&#133;           > C8 21 4A 74 85 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000185744B6DB0, 16 bytes long.
 Data: <&#160;!Jt&#133;           > A0 21 4A 74 85 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000185744B6EA0, 16 bytes long.
 Data: <x!Jt&#133;           > 78 21 4A 74 85 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000185744B75D0, 16 bytes long.
 Data: <P!Jt&#133;           > 50 21 4A 74 85 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000185744B7210, 16 bytes long.
 Data: <(!Jt&#133;           > 28 21 4A 74 85 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000185744B1B90, 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 0x00000185744B6A40, 16 bytes long.
 Data: < !Jt&#133;           > 00 21 4A 74 85 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000185744A2100, 320 bytes long.
 Data: <@jKt&#133;     Kt&#133;   > 40 6A 4B 74 85 01 00 00 90 1B 4B 74 85 01 00 00 
{274} normal block at 0x00000185744B7940, 16 bytes long.
 Data: <@|Kt&#133;           > 40 7C 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000185744B6FE0, 16 bytes long.
 Data: < |Kt&#133;           > 18 7C 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000185744B1AD0, 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 0x00000185744B6AE0, 16 bytes long.
 Data: <&#240;{Kt&#133;           > F0 7B 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000185744B1110, 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 0x00000185744B70D0, 16 bytes long.
 Data: <8{Kt&#133;           > 38 7B 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000185744B6E00, 16 bytes long.
 Data: < {Kt&#133;           > 10 7B 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000185744B6F40, 16 bytes long.
 Data: <&#232;zKt&#133;           > E8 7A 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000185744B6F90, 16 bytes long.
 Data: <&#192;zKt&#133;           > C0 7A 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000185744B7760, 16 bytes long.
 Data: < zKt&#133;           > 98 7A 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000185744B71C0, 16 bytes long.
 Data: <pzKt&#133;           > 70 7A 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000185744B73F0, 16 bytes long.
 Data: < &#222;It&#133;           > 00 DE 49 74 85 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001857449DE00, 40 bytes long.
 Data: <&#240;sKt&#133;   pf v&#133;   > F0 73 4B 74 85 01 00 00 70 66 10 76 85 01 00 00 
{260} normal block at 0x00000185744B78A0, 16 bytes long.
 Data: <PzKt&#133;           > 50 7A 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000185744B6A90, 16 bytes long.
 Data: <(zKt&#133;           > 28 7A 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000185744B1050, 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 0x00000185744B7580, 16 bytes long.
 Data: < zKt&#133;           > 00 7A 4B 74 85 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000185744B7A00, 992 bytes long.
 Data: < uKt&#133;   P Kt&#133;   > 80 75 4B 74 85 01 00 00 50 10 4B 74 85 01 00 00 
{92} normal block at 0x00000185744B13B0, 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 0x00000185744AF980, 16 bytes long.
 Data: <p&#210;It&#133;           > 70 D2 49 74 85 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001857449D270, 40 bytes long.
 Data: < &#249;Jt&#133;   &#176; Kt&#133;   > 80 F9 4A 74 85 01 00 00 B0 13 4B 74 85 01 00 00 
{69} normal block at 0x00000185744AEDF0, 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 0x00000185744AEF80, 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 0x00000185744AFB60, 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 0x00000185744AF8E0, 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 0x00000185744AF570, 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 0x00000185744AEDA0, 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 0x00000185744AFC00, 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 0x00000185744AF2F0, 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 0x00000185744AEF30, 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 0x00000185744AFB10, 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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