Task 38642084

Name shp2_A03_A13_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND2494_1
Workunit 31585463
Created 4 May 2026, 16:24:27 UTC
Sent 4 May 2026, 16:24:34 UTC
Report deadline 9 May 2026, 16:24:34 UTC
Received 6 May 2026, 14:25:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648534
Run time 3 hours 55 min 38 sec
CPU time 3 hours 55 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,779.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 920.70 MB
Peak swap size 8.82 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:26:26 (23728): wrapper (7.9.26016): starting
18:26:26 (23728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
18:26:27 (23728): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:26:27 (23728): 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
22:21:01 (23728): C:/Windows/system32/cmd.exe exited; CPU time 14138.937500
22:21:01 (23728): 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: 215916715 bytes.
Dumping objects ->
{3835244} normal block at 0x000002D9FFB00D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000002D9FFB00A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000002D9FFB014F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835211} normal block at 0x000002D9FDF45450, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000002D9FDF453E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835169} normal block at 0x000002D9FFB74CE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x000002D9FFB8E870, 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) : {3835155} normal block at 0x000002D9FDF3D880, 8 bytes long.
 Data: <  &#235;&#253;&#217;   > 00 00 EB FD D9 02 00 00 
{3834547} normal block at 0x000002D9FFB8E450, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002D9FDF3D510, 8 bytes long.
 Data: < &#218;&#242;&#253;&#217;   > 90 DA F2 FD D9 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002D9FDF308E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002D9FDF328E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002D9FDF45BB0, 16 bytes long.
 Data: <&#200;k&#244;&#253;&#217;           > C8 6B F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002D9FDF45DE0, 16 bytes long.
 Data: <&#160;k&#244;&#253;&#217;           > A0 6B F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002D9FDF41340, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002D9FDF45A20, 16 bytes long.
 Data: <xk&#244;&#253;&#217;           > 78 6B F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D9FDF46830, 16 bytes long.
 Data: <Pk&#244;&#253;&#217;           > 50 6B F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D9FDF461A0, 16 bytes long.
 Data: <(k&#244;&#253;&#217;           > 28 6B F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D9FDF459D0, 16 bytes long.
 Data: < k&#244;&#253;&#217;           > 00 6B F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D9FDF45140, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002D9FDF46740, 16 bytes long.
 Data: <h&#253;&#242;&#253;&#217;           > 68 FD F2 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D9FDF40F20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002D9FDF45FC0, 16 bytes long.
 Data: <@&#253;&#242;&#253;&#217;           > 40 FD F2 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D9FDF466F0, 16 bytes long.
 Data: < &#253;&#242;&#253;&#217;           > 18 FD F2 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D9FDF45AC0, 16 bytes long.
 Data: <&#240;&#252;&#242;&#253;&#217;           > F0 FC F2 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D9FDF461F0, 16 bytes long.
 Data: <&#200;&#252;&#242;&#253;&#217;           > C8 FC F2 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D9FDF46290, 16 bytes long.
 Data: <&#160;&#252;&#242;&#253;&#217;           > A0 FC F2 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D9FDF458E0, 16 bytes long.
 Data: <x&#252;&#242;&#253;&#217;           > 78 FC F2 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D9FDF418E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002D9FDF46650, 16 bytes long.
 Data: <P&#252;&#242;&#253;&#217;           > 50 FC F2 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D9FDF2FC50, 320 bytes long.
 Data: <Pf&#244;&#253;&#217;   &#224; &#244;&#253;&#217;   > 50 66 F4 FD D9 02 00 00 E0 18 F4 FD D9 02 00 00 
{277} normal block at 0x000002D9FDF45CF0, 16 bytes long.
 Data: <&#224;j&#244;&#253;&#217;           > E0 6A F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D9FDF46600, 16 bytes long.
 Data: <&#184;j&#244;&#253;&#217;           > B8 6A F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D9FDF419A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002D9FDF45930, 16 bytes long.
 Data: < j&#244;&#253;&#217;           > 90 6A F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D9FDF41640, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002D9FDF465B0, 16 bytes long.
 Data: <&#216;i&#244;&#253;&#217;           > D8 69 F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D9FDF46010, 16 bytes long.
 Data: <&#176;i&#244;&#253;&#217;           > B0 69 F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D9FDF45D90, 16 bytes long.
 Data: < i&#244;&#253;&#217;           > 88 69 F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D9FDF45B60, 16 bytes long.
 Data: <`i&#244;&#253;&#217;           > 60 69 F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D9FDF46420, 16 bytes long.
 Data: <8i&#244;&#253;&#217;           > 38 69 F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D9FDF46060, 16 bytes long.
 Data: < i&#244;&#253;&#217;           > 10 69 F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D9FDF46380, 16 bytes long.
 Data: <&#208;W&#244;&#253;&#217;           > D0 57 F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D9FDF457D0, 40 bytes long.
 Data: < c&#244;&#253;&#217;   &#224;L&#183;&#255;&#217;   > 80 63 F4 FD D9 02 00 00 E0 4C B7 FF D9 02 00 00 
{263} normal block at 0x000002D9FDF46330, 16 bytes long.
 Data: <&#240;h&#244;&#253;&#217;           > F0 68 F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D9FDF46560, 16 bytes long.
 Data: <&#200;h&#244;&#253;&#217;           > C8 68 F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D9FDF411C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002D9FDF45E30, 16 bytes long.
 Data: <&#160;h&#244;&#253;&#217;           > A0 68 F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D9FDF468A0, 992 bytes long.
 Data: <0^&#244;&#253;&#217;   &#192; &#244;&#253;&#217;   > 30 5E F4 FD D9 02 00 00 C0 11 F4 FD D9 02 00 00 
{95} normal block at 0x000002D9FDF41100, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002D9FDF3E0A0, 16 bytes long.
 Data: <&#160;U&#244;&#253;&#217;           > A0 55 F4 FD D9 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002D9FDF455A0, 40 bytes long.
 Data: <&#160;&#224;&#243;&#253;&#217;     &#244;&#253;&#217;   > A0 E0 F3 FD D9 02 00 00 00 11 F4 FD D9 02 00 00 
{72} normal block at 0x000002D9FDF3DE70, 16 bytes long.
 Data: < &#234;&#253; &#247;           > 80 EA FD 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002D9FDF3D3D0, 16 bytes long.
 Data: <@&#233;&#253; &#247;           > 40 E9 FD 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002D9FDF3D830, 16 bytes long.
 Data: <&#248;W&#250; &#247;           > F8 57 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D9FDF3D2E0, 16 bytes long.
 Data: <&#216;W&#250; &#247;           > D8 57 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D9FDF3D240, 16 bytes long.
 Data: <P &#250; &#247;           > 50 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D9FDF3D4C0, 16 bytes long.
 Data: <0 &#250; &#247;           > 30 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D9FDF3D8D0, 16 bytes long.
 Data: <&#224; &#250; &#247;           > E0 02 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D9FDF3D560, 16 bytes long.
 Data: <  &#250; &#247;           > 10 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D9FDF3DB00, 16 bytes long.
 Data: <p &#250; &#247;           > 70 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D9FDF3D7E0, 16 bytes long.
 Data: < &#192;&#248; &#247;           > 18 C0 F8 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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