Task 38644797

Name shp2_A21_A16_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND4429_0
Workunit 31590107
Created 9 May 2026, 16:33:18 UTC
Sent 9 May 2026, 16:33:22 UTC
Report deadline 14 May 2026, 16:33:22 UTC
Received 9 May 2026, 23:32:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 6 hours 37 min 53 sec
CPU time 6 hours 37 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 926.60 MB
Peak swap size 13.49 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:36:59 (19808): wrapper (7.9.26016): starting
09:36:59 (19808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
09:37:03 (19808): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:37:03 (19808): 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
16:32:01 (19808): C:/Windows/system32/cmd.exe exited; CPU time 23873.453125
16:32:01 (19808): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 312885209 bytes.
Dumping objects ->
{3835320} normal block at 0x0000016A01DED490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x0000016A01DEDB90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000016A01DED2D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x0000016A00194C50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000016A001945C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x0000016A01E39F80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x0000016A01D602D0, 155 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) : {3835231} normal block at 0x0000016A0018AEE0, 8 bytes long.
 Data: <  W j   > 00 00 57 00 6A 01 00 00 
{3834583} normal block at 0x0000016A01D601F0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000016A0018B980, 8 bytes long.
 Data: <p>  j   > 70 3E 19 00 6A 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000016A0017FC50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016A001870E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000016A00196120, 16 bytes long.
 Data: <&#248;e  j           > F8 65 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016A00196080, 16 bytes long.
 Data: <&#208;e  j           > D0 65 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016A0018EF20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000016A001955E0, 16 bytes long.
 Data: <&#168;e  j           > A8 65 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016A001960D0, 16 bytes long.
 Data: < e  j           > 80 65 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016A00195590, 16 bytes long.
 Data: <Xe  j           > 58 65 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016A00195EA0, 16 bytes long.
 Data: <0e  j           > 30 65 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016A00194BE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000016A001954F0, 16 bytes long.
 Data: <&#248;&#156;  j           > F8 9C 18 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016A0018F160, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000016A00195E50, 16 bytes long.
 Data: <&#208;&#156;  j           > D0 9C 18 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016A00196260, 16 bytes long.
 Data: <&#168;&#156;  j           > A8 9C 18 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016A00196210, 16 bytes long.
 Data: < &#156;  j           > 80 9C 18 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016A001961C0, 16 bytes long.
 Data: <X&#156;  j           > 58 9C 18 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016A00195AE0, 16 bytes long.
 Data: <0&#156;  j           > 30 9C 18 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016A00195360, 16 bytes long.
 Data: < &#156;  j           > 08 9C 18 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016A0018F880, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000016A00196030, 16 bytes long.
 Data: <&#224;&#155;  j           > E0 9B 18 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016A00189BE0, 320 bytes long.
 Data: <0`  j    &#248;  j   > 30 60 19 00 6A 01 00 00 80 F8 18 00 6A 01 00 00 
{275} normal block at 0x0000016A00195DB0, 16 bytes long.
 Data: < e  j           > 10 65 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016A001953B0, 16 bytes long.
 Data: <&#232;d  j           > E8 64 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016A0018FB20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000016A00195A40, 16 bytes long.
 Data: <&#192;d  j           > C0 64 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016A0018F040, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000016A001957C0, 16 bytes long.
 Data: < d  j           > 08 64 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016A00195450, 16 bytes long.
 Data: <&#224;c  j           > E0 63 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016A00195950, 16 bytes long.
 Data: <&#184;c  j           > B8 63 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016A00195310, 16 bytes long.
 Data: < c  j           > 90 63 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016A00195900, 16 bytes long.
 Data: <hc  j           > 68 63 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016A00195FE0, 16 bytes long.
 Data: <@c  j           > 40 63 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016A00195C70, 16 bytes long.
 Data: <0F  j           > 30 46 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016A00194630, 40 bytes long.
 Data: <p\  j    &#159;&#227; j   > 70 5C 19 00 6A 01 00 00 80 9F E3 01 6A 01 00 00 
{261} normal block at 0x0000016A00195400, 16 bytes long.
 Data: < c  j           > 20 63 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016A00195A90, 16 bytes long.
 Data: <&#248;b  j           > F8 62 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016A0018F760, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000016A00195F90, 16 bytes long.
 Data: <&#208;b  j           > D0 62 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016A001962D0, 992 bytes long.
 Data: < _  j   `&#247;  j   > 90 5F 19 00 6A 01 00 00 60 F7 18 00 6A 01 00 00 
{93} normal block at 0x0000016A0018F940, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000016A0018B3E0, 16 bytes long.
 Data: <@I  j           > 40 49 19 00 6A 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000016A00194940, 40 bytes long.
 Data: <&#224;&#179;  j   @&#249;  j   > E0 B3 18 00 6A 01 00 00 40 F9 18 00 6A 01 00 00 
{70} normal block at 0x0000016A0018BB10, 16 bytes long.
 Data: < &#234; 8&#246;           > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016A0018B520, 16 bytes long.
 Data: <@&#233; 8&#246;           > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016A0018AF30, 16 bytes long.
 Data: <&#248;W	8&#246;           > F8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016A0018B4D0, 16 bytes long.
 Data: <&#216;W	8&#246;           > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016A0018B480, 16 bytes long.
 Data: <P 	8&#246;           > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016A0018BD40, 16 bytes long.
 Data: <0 	8&#246;           > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016A0018B2A0, 16 bytes long.
 Data: <&#224; 	8&#246;           > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016A0018B250, 16 bytes long.
 Data: <  	8&#246;           > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016A0018BCF0, 16 bytes long.
 Data: <p 	8&#246;           > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016A0018B930, 16 bytes long.
 Data: < &#192; 8&#246;           > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra