Task 38643599

Name shp2_A20_A10_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-2-6-RND0938_1
Workunit 31589809
Created 7 May 2026, 16:04:46 UTC
Sent 7 May 2026, 16:04:51 UTC
Report deadline 12 May 2026, 16:04:51 UTC
Received 8 May 2026, 10:19:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652265
Run time 18 hours 11 min 55 sec
CPU time 16 hours 24 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,911.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 897.80 MB
Peak swap size 6.97 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:07:21 (16352): wrapper (7.9.26016): starting
11:07:21 (16352): 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
11:07:44 (16352): Library/usr/bin/tar.exe exited; CPU time 0.078125
11:07:44 (16352): 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\16\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\16\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
05:18:59 (16352): C:/Windows/system32/cmd.exe exited; CPU time 59099.203125
05:18:59 (16352): 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: 1029861119 bytes.
Dumping objects ->
{3835307} normal block at 0x0000018A02FD4A40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x0000018A02FD4EA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x0000018A02FD48F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835274} normal block at 0x0000018A02FD4D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x0000018A02FD4B20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835232} normal block at 0x0000018A04D19F00, 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) : {3835219} normal block at 0x0000018A02FCD210, 8 bytes long.
 Data: <  I &#138;   > 00 00 49 03 8A 01 00 00 
{3833947} normal block at 0x0000018A02FCDD50, 8 bytes long.
 Data: <p&#213;&#251; &#138;   > 70 D5 FB 02 8A 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000018A02FC0820, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018A02FC1930, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000018A02FD6130, 16 bytes long.
 Data: <&#232;g&#253; &#138;           > E8 67 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018A02FD6220, 16 bytes long.
 Data: <&#192;g&#253; &#138;           > C0 67 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018A02FD0610, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000018A02FD59B0, 16 bytes long.
 Data: < g&#253; &#138;           > 98 67 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018A02FD5E60, 16 bytes long.
 Data: <pg&#253; &#138;           > 70 67 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018A02FD5960, 16 bytes long.
 Data: <Hg&#253; &#138;           > 48 67 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018A02FD5780, 16 bytes long.
 Data: < g&#253; &#138;           > 20 67 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018A02FD4F80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000018A02FD5730, 16 bytes long.
 Data: <&#168; &#252; &#138;           > A8 05 FC 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018A02FD1150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000018A02FD6310, 16 bytes long.
 Data: <  &#252; &#138;           > 80 05 FC 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018A02FD5640, 16 bytes long.
 Data: <X &#252; &#138;           > 58 05 FC 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018A02FD5550, 16 bytes long.
 Data: <0 &#252; &#138;           > 30 05 FC 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018A02FD63B0, 16 bytes long.
 Data: <  &#252; &#138;           > 08 05 FC 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018A02FD55F0, 16 bytes long.
 Data: <&#224; &#252; &#138;           > E0 04 FC 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018A02FD56E0, 16 bytes long.
 Data: <&#184; &#252; &#138;           > B8 04 FC 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018A02FD13F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000018A02FD5B40, 16 bytes long.
 Data: <  &#252; &#138;           > 90 04 FC 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018A02FC0490, 320 bytes long.
 Data: <@[&#253; &#138;   &#240; &#253; &#138;   > 40 5B FD 02 8A 01 00 00 F0 13 FD 02 8A 01 00 00 
{269} normal block at 0x0000018A02FD5DC0, 16 bytes long.
 Data: < g&#253; &#138;           > 00 67 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018A02FD5690, 16 bytes long.
 Data: <&#216;f&#253; &#138;           > D8 66 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018A02FD0C10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000018A02FD5D20, 16 bytes long.
 Data: <&#176;f&#253; &#138;           > B0 66 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018A02FD1390, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000018A02FD61D0, 16 bytes long.
 Data: <&#248;e&#253; &#138;           > F8 65 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018A02FD5500, 16 bytes long.
 Data: <&#208;e&#253; &#138;           > D0 65 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018A02FD6400, 16 bytes long.
 Data: <&#168;e&#253; &#138;           > A8 65 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018A02FD5D70, 16 bytes long.
 Data: < e&#253; &#138;           > 80 65 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018A02FD5E10, 16 bytes long.
 Data: <Xe&#253; &#138;           > 58 65 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018A02FD5FA0, 16 bytes long.
 Data: <0e&#253; &#138;           > 30 65 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018A02FD5A00, 16 bytes long.
 Data: < O&#253; &#138;           > 10 4F FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018A02FD4F10, 40 bytes long.
 Data: < Z&#253; &#138;    &#159;&#209; &#138;   > 00 5A FD 02 8A 01 00 00 00 9F D1 04 8A 01 00 00 
{255} normal block at 0x0000018A02FD6360, 16 bytes long.
 Data: < e&#253; &#138;           > 10 65 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000018A02FD60E0, 16 bytes long.
 Data: <&#232;d&#253; &#138;           > E8 64 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018A02FD05B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000018A02FD5AA0, 16 bytes long.
 Data: <&#192;d&#253; &#138;           > C0 64 FD 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000018A02FD64C0, 992 bytes long.
 Data: <&#160;Z&#253; &#138;   &#176; &#253; &#138;   > A0 5A FD 02 8A 01 00 00 B0 05 FD 02 8A 01 00 00 
{87} normal block at 0x0000018A02FD0FD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000018A02FCD5D0, 16 bytes long.
 Data: <&#224;&#196;&#251; &#138;           > E0 C4 FB 02 8A 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000018A02FBC4E0, 40 bytes long.
 Data: <&#208;&#213;&#252; &#138;   &#208; &#253; &#138;   > D0 D5 FC 02 8A 01 00 00 D0 0F FD 02 8A 01 00 00 
{64} normal block at 0x0000018A02FCDB70, 16 bytes long.
 Data: < &#234; &#228;&#247;           > 80 EA 1D E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018A02FCD940, 16 bytes long.
 Data: <@&#233; &#228;&#247;           > 40 E9 1D E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018A02FCD710, 16 bytes long.
 Data: <&#248;W &#228;&#247;           > F8 57 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018A02FCDCB0, 16 bytes long.
 Data: <&#216;W &#228;&#247;           > D8 57 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018A02FCD170, 16 bytes long.
 Data: <P  &#228;&#247;           > 50 04 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018A02FCD8A0, 16 bytes long.
 Data: <0  &#228;&#247;           > 30 04 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018A02FCD120, 16 bytes long.
 Data: <&#224;  &#228;&#247;           > E0 02 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018A02FCD850, 16 bytes long.
 Data: <   &#228;&#247;           > 10 04 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018A02FCD8F0, 16 bytes long.
 Data: <p  &#228;&#247;           > 70 04 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000018A02FCD300, 16 bytes long.
 Data: < &#192; &#228;&#247;           > 18 C0 18 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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