Task 38644319

Name shp2_A20_A10_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND9557_0
Workunit 31589993
Created 8 May 2026, 12:29:41 UTC
Sent 8 May 2026, 12:29:44 UTC
Report deadline 13 May 2026, 12:29:44 UTC
Received 8 May 2026, 22:13:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 5 hours 42 min 13 sec
CPU time 5 hours 27 min 45 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 939.61 MB
Peak swap size 13.28 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:31:29 (57736): wrapper (7.9.26016): starting
18:31:29 (57736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
18:31:31 (57736): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:31:31 (57736): 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
00:12:50 (57736): C:/Windows/system32/cmd.exe exited; CPU time 19665.515625
00:12:50 (57736): 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: 284998245 bytes.
Dumping objects ->
{3835250} normal block at 0x0000024C18BA1560, 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 0x0000024C18BA12C0, 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 0x0000024C18BA13A0, 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 0x0000024C18BA0E60, 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 0x0000024C18BA14F0, 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 0x0000024C18C4D010, 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 0x0000024C16FC91B0, 8 bytes long.
 Data: <  &#146; L   > 00 00 92 18 4C 02 00 00 
{3833957} normal block at 0x0000024C16FC9160, 8 bytes long.
 Data: <&#240; &#202; L   > F0 90 CA 18 4C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024C16FD2FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024C16FD3F10, 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 0x0000024C16FD4E70, 16 bytes long.
 Data: <&#248;R&#253; L           > F8 52 FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024C16FD41F0, 16 bytes long.
 Data: <&#208;R&#253; L           > D0 52 FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024C16FCD1A0, 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 0x0000024C16FD41A0, 16 bytes long.
 Data: <&#168;R&#253; L           > A8 52 FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024C16FD44C0, 16 bytes long.
 Data: < R&#253; L           > 80 52 FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024C16FD4150, 16 bytes long.
 Data: <XR&#253; L           > 58 52 FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024C16FD4A10, 16 bytes long.
 Data: <0R&#253; L           > 30 52 FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024C16FCED20, 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 0x0000024C16FD4E20, 16 bytes long.
 Data: <&#168;>&#253; L           > A8 3E FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024C16FCD200, 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 0x0000024C16FD4060, 16 bytes long.
 Data: < >&#253; L           > 80 3E FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024C16FD40B0, 16 bytes long.
 Data: <X>&#253; L           > 58 3E FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024C16FD4740, 16 bytes long.
 Data: <0>&#253; L           > 30 3E FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024C16FD4790, 16 bytes long.
 Data: < >&#253; L           > 08 3E FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024C16FD42E0, 16 bytes long.
 Data: <&#224;=&#253; L           > E0 3D FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024C16FD4DD0, 16 bytes long.
 Data: <&#184;=&#253; L           > B8 3D FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024C16FCDF80, 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 0x0000024C16FD46A0, 16 bytes long.
 Data: < =&#253; L           > 90 3D FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024C16FD3D90, 320 bytes long.
 Data: <&#160;F&#253; L    &#223;&#252; L   > A0 46 FD 16 4C 02 00 00 80 DF FC 16 4C 02 00 00 
{274} normal block at 0x0000024C16FD49C0, 16 bytes long.
 Data: < R&#253; L           > 10 52 FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024C16FD45B0, 16 bytes long.
 Data: <&#232;Q&#253; L           > E8 51 FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024C16FCD560, 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 0x0000024C16FD4C90, 16 bytes long.
 Data: <&#192;Q&#253; L           > C0 51 FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024C16FCD320, 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 0x0000024C16FD4D80, 16 bytes long.
 Data: < Q&#253; L           > 08 51 FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024C16FD4470, 16 bytes long.
 Data: <&#224;P&#253; L           > E0 50 FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024C16FD4240, 16 bytes long.
 Data: <&#184;P&#253; L           > B8 50 FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024C16FD4C40, 16 bytes long.
 Data: < P&#253; L           > 90 50 FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024C16FD4650, 16 bytes long.
 Data: <hP&#253; L           > 68 50 FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024C16FD4970, 16 bytes long.
 Data: <@P&#253; L           > 40 50 FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024C16FD4BA0, 16 bytes long.
 Data: <&#224;&#238;&#252; L           > E0 EE FC 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024C16FCEEE0, 40 bytes long.
 Data: <&#160;K&#253; L    &#208;&#196; L   > A0 4B FD 16 4C 02 00 00 10 D0 C4 18 4C 02 00 00 
{260} normal block at 0x0000024C16FD46F0, 16 bytes long.
 Data: < P&#253; L           > 20 50 FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024C16FD4510, 16 bytes long.
 Data: <&#248;O&#253; L           > F8 4F FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024C16FCD440, 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 0x0000024C16FD48D0, 16 bytes long.
 Data: <&#208;O&#253; L           > D0 4F FD 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024C16FD4FD0, 992 bytes long.
 Data: <&#208;H&#253; L   @&#212;&#252; L   > D0 48 FD 16 4C 02 00 00 40 D4 FC 16 4C 02 00 00 
{92} normal block at 0x0000024C16FCD2C0, 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 0x0000024C16FC88A0, 16 bytes long.
 Data: <@&#236;&#252; L           > 40 EC FC 16 4C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000024C16FCEC40, 40 bytes long.
 Data: <&#160; &#252; L   &#192;&#210;&#252; L   > A0 88 FC 16 4C 02 00 00 C0 D2 FC 16 4C 02 00 00 
{69} normal block at 0x0000024C16FC8530, 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 0x0000024C16FC8BC0, 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 0x0000024C16FC90C0, 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 0x0000024C16FC8FD0, 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 0x0000024C16FC86C0, 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 0x0000024C16FC9110, 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 0x0000024C16FC8F30, 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 0x0000024C16FC8CB0, 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 0x0000024C16FC8E90, 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 0x0000024C16FC8C60, 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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