Task 38629070

Name PTP1B_A13_A03_r0_2-QUICO_ATM_OpenFF23_NAGL_PTP1B-3-6-RND2852_0
Workunit 31578619
Created 25 Apr 2026, 0:55:02 UTC
Sent 25 Apr 2026, 0:55:08 UTC
Report deadline 30 Apr 2026, 0:55:08 UTC
Received 25 Apr 2026, 6:26:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 2 hours 11 min 2 sec
CPU time 2 hours 2 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,077.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.68 MB
Peak swap size 10.04 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:14:40 (4612): wrapper (7.9.26016): starting
13:14:40 (4612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A03_0.pdb
QB_A13_A03_0.xml
QB_A13_A03.inpcrd
QB_A13_A03_input.yaml
QB_A13_A03.pdb
QB_A13_A03.prmtop
QB_A13_A03_sys.xml
run.bat
run.sh
13:14:41 (4612): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:14:41 (4612): 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
15:24:51 (4612): C:/Windows/system32/cmd.exe exited; CPU time 7358.765625
15:24:51 (4612): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 126460171 bytes.
Dumping objects ->
{3835581} normal block at 0x00000261E4108000, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x00000261E41085B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x00000261E2025110, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835548} normal block at 0x00000261E20250A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x00000261E2025030, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835506} normal block at 0x00000261E4117380, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x00000261E412C0A0, 100 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) : {3835492} normal block at 0x00000261E201DA80, 8 bytes long.
 Data: <    a   > 00 00 FD E1 61 02 00 00 
{3834767} normal block at 0x00000261E412C640, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x00000261E201D580, 8 bytes long.
 Data: <&#176;&#216;  a   > B0 D8 00 E2 61 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000261E2010D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000261E2011D60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000261E2026650, 16 bytes long.
 Data: <Hn  a           > 48 6E 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000261E20260B0, 16 bytes long.
 Data: < n  a           > 20 6E 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000261E2021A80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000261E2025B60, 16 bytes long.
 Data: < m  a           > F8 6D 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000261E2026AB0, 16 bytes long.
 Data: <&#208;m  a           > D0 6D 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000261E2026920, 16 bytes long.
 Data: <&#168;m  a           > A8 6D 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000261E20263D0, 16 bytes long.
 Data: < m  a           > 80 6D 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000261E2025420, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000261E2026A10, 16 bytes long.
 Data: <H	  a           > 48 09 01 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000261E20211E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000261E20268D0, 16 bytes long.
 Data: < 	  a           > 20 09 01 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000261E2026010, 16 bytes long.
 Data: <    a           > F8 08 01 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000261E2025C00, 16 bytes long.
 Data: <&#208;   a           > D0 08 01 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000261E2026830, 16 bytes long.
 Data: <&#168;   a           > A8 08 01 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000261E20261F0, 16 bytes long.
 Data: <    a           > 80 08 01 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000261E2026A60, 16 bytes long.
 Data: <X   a           > 58 08 01 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000261E2021120, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000261E20265B0, 16 bytes long.
 Data: <0   a           > 30 08 01 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000261E2010830, 320 bytes long.
 Data: <&#176;e  a       a   > B0 65 02 E2 61 02 00 00 20 11 02 E2 61 02 00 00 
{276} normal block at 0x00000261E2025FC0, 16 bytes long.
 Data: <`m  a           > 60 6D 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000261E2025F70, 16 bytes long.
 Data: <8m  a           > 38 6D 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000261E20216C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000261E2026150, 16 bytes long.
 Data: < m  a           > 10 6D 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000261E2021480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000261E20266A0, 16 bytes long.
 Data: <Xl  a           > 58 6C 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000261E2025D40, 16 bytes long.
 Data: <0l  a           > 30 6C 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000261E20262E0, 16 bytes long.
 Data: < l  a           > 08 6C 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000261E2026470, 16 bytes long.
 Data: < k  a           > E0 6B 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000261E2026240, 16 bytes long.
 Data: <&#184;k  a           > B8 6B 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000261E2025CA0, 16 bytes long.
 Data: < k  a           > 90 6B 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000261E2026600, 16 bytes long.
 Data: <&#192;O  a           > C0 4F 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000261E2024FC0, 40 bytes long.
 Data: < f  a    s  a   > 00 66 02 E2 61 02 00 00 80 73 11 E4 61 02 00 00 
{262} normal block at 0x00000261E20269C0, 16 bytes long.
 Data: <pk  a           > 70 6B 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000261E2026880, 16 bytes long.
 Data: <Hk  a           > 48 6B 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000261E2021840, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000261E2026060, 16 bytes long.
 Data: < k  a           > 20 6B 02 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000261E2026B20, 992 bytes long.
 Data: <``  a   @   a   > 60 60 02 E2 61 02 00 00 40 18 02 E2 61 02 00 00 
{94} normal block at 0x00000261E20219C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000261E201E0C0, 16 bytes long.
 Data: <&#208;   a           > D0 E4 00 E2 61 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000261E200E4D0, 40 bytes long.
 Data: <&#192;   a   &#192;   a   > C0 E0 01 E2 61 02 00 00 C0 19 02 E2 61 02 00 00 
{69} normal block at 0x00000261E201D3F0, 16 bytes long.
 Data: <  &#213;             > 80 EA D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000261E201D3A0, 16 bytes long.
 Data: <@ &#213;             > 40 E9 D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000261E201D350, 16 bytes long.
 Data: < W&#210;             > F8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000261E201DF30, 16 bytes long.
 Data: <&#216;W&#210;             > D8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000261E201D800, 16 bytes long.
 Data: <P &#210;             > 50 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000261E201D4E0, 16 bytes long.
 Data: <0 &#210;             > 30 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000261E201DA30, 16 bytes long.
 Data: <  &#210;             > E0 02 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000261E201D9E0, 16 bytes long.
 Data: <  &#210;             > 10 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000261E201E160, 16 bytes long.
 Data: <p &#210;             > 70 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000261E201D8F0, 16 bytes long.
 Data: < &#192;&#208;             > 18 C0 D0 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra