Task 38629721

Name PTP1B_A13_A03_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-5-6-RND3148_0
Workunit 31579144
Created 25 Apr 2026, 6:56:56 UTC
Sent 25 Apr 2026, 6:57:04 UTC
Report deadline 30 Apr 2026, 6:57:04 UTC
Received 25 Apr 2026, 11:33:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652232
Run time 3 hours 15 min
CPU time 3 hours 4 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,153.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 607.43 MB
Peak swap size 8.24 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:19:15 (26548): wrapper (7.9.26016): starting
10:19:15 (26548): 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
10:19:17 (26548): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:19:17 (26548): 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\2\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\2\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
13:33:15 (26548): C:/Windows/system32/cmd.exe exited; CPU time 11095.812500
13:33:15 (26548): 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: 234418613 bytes.
Dumping objects ->
{3835247} normal block at 0x000001C6E8CBB2B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001C6E8CBB6A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001C6E8C952E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x000001C6E8C95270, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001C6E8C95190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x000001C6EA90AD90, 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) : {3835159} normal block at 0x000001C6E8C8DB90, 8 bytes long.
 Data: <   &#233;&#198;   > 00 00 05 E9 C6 01 00 00 
{3833963} normal block at 0x000001C6E8C8DFA0, 8 bytes long.
 Data: <&#224;&#217;&#199;&#232;&#198;   > E0 D9 C7 E8 C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C6E8C81550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C6E8C823D0, 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 0x000001C6E8C963A0, 16 bytes long.
 Data: <xm&#201;&#232;&#198;           > 78 6D C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C6E8C95C20, 16 bytes long.
 Data: <Pm&#201;&#232;&#198;           > 50 6D C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C6E8C903C0, 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 0x000001C6E8C966C0, 16 bytes long.
 Data: <(m&#201;&#232;&#198;           > 28 6D C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C6E8C95AE0, 16 bytes long.
 Data: < m&#201;&#232;&#198;           > 00 6D C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C6E8C95F90, 16 bytes long.
 Data: <&#216;l&#201;&#232;&#198;           > D8 6C C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C6E8C96670, 16 bytes long.
 Data: <&#176;l&#201;&#232;&#198;           > B0 6C C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C6E8C953C0, 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 0x000001C6E8C95F40, 16 bytes long.
 Data: <8&#245;&#199;&#232;&#198;           > 38 F5 C7 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C6E8C8F940, 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 0x000001C6E8C96080, 16 bytes long.
 Data: < &#245;&#199;&#232;&#198;           > 10 F5 C7 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C6E8C95EF0, 16 bytes long.
 Data: <&#232;&#244;&#199;&#232;&#198;           > E8 F4 C7 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C6E8C95BD0, 16 bytes long.
 Data: <&#192;&#244;&#199;&#232;&#198;           > C0 F4 C7 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C6E8C96940, 16 bytes long.
 Data: < &#244;&#199;&#232;&#198;           > 98 F4 C7 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C6E8C96620, 16 bytes long.
 Data: <p&#244;&#199;&#232;&#198;           > 70 F4 C7 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C6E8C95EA0, 16 bytes long.
 Data: <H&#244;&#199;&#232;&#198;           > 48 F4 C7 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C6E8C902A0, 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 0x000001C6E8C95B80, 16 bytes long.
 Data: < &#244;&#199;&#232;&#198;           > 20 F4 C7 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C6E8C7F420, 320 bytes long.
 Data: < [&#201;&#232;&#198;   &#160; &#201;&#232;&#198;   > 80 5B C9 E8 C6 01 00 00 A0 02 C9 E8 C6 01 00 00 
{277} normal block at 0x000001C6E8C96530, 16 bytes long.
 Data: < l&#201;&#232;&#198;           > 90 6C C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C6E8C968F0, 16 bytes long.
 Data: <hl&#201;&#232;&#198;           > 68 6C C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C6E8C90240, 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 0x000001C6E8C95FE0, 16 bytes long.
 Data: <@l&#201;&#232;&#198;           > 40 6C C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C6E8C8FB20, 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 0x000001C6E8C96260, 16 bytes long.
 Data: < k&#201;&#232;&#198;           > 88 6B C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C6E8C95A90, 16 bytes long.
 Data: <`k&#201;&#232;&#198;           > 60 6B C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C6E8C96850, 16 bytes long.
 Data: <8k&#201;&#232;&#198;           > 38 6B C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C6E8C96580, 16 bytes long.
 Data: < k&#201;&#232;&#198;           > 10 6B C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C6E8C963F0, 16 bytes long.
 Data: <&#232;j&#201;&#232;&#198;           > E8 6A C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C6E8C95E00, 16 bytes long.
 Data: <&#192;j&#201;&#232;&#198;           > C0 6A C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C6E8C95DB0, 16 bytes long.
 Data: < N&#201;&#232;&#198;           > 80 4E C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C6E8C94E80, 40 bytes long.
 Data: <&#176;]&#201;&#232;&#198;    &#173; &#234;&#198;   > B0 5D C9 E8 C6 01 00 00 90 AD 90 EA C6 01 00 00 
{263} normal block at 0x000001C6E8C965D0, 16 bytes long.
 Data: <&#160;j&#201;&#232;&#198;           > A0 6A C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C6E8C96210, 16 bytes long.
 Data: <xj&#201;&#232;&#198;           > 78 6A C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C6E8C90480, 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 0x000001C6E8C96120, 16 bytes long.
 Data: <Pj&#201;&#232;&#198;           > 50 6A C9 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C6E8C96A50, 992 bytes long.
 Data: < a&#201;&#232;&#198;     &#201;&#232;&#198;   > 20 61 C9 E8 C6 01 00 00 80 04 C9 E8 C6 01 00 00 
{95} normal block at 0x000001C6E8C90540, 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 0x000001C6E8C8DF50, 16 bytes long.
 Data: <`&#231;&#199;&#232;&#198;           > 60 E7 C7 E8 C6 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001C6E8C7E760, 40 bytes long.
 Data: <P&#223;&#200;&#232;&#198;   @ &#201;&#232;&#198;   > 50 DF C8 E8 C6 01 00 00 40 05 C9 E8 C6 01 00 00 
{72} normal block at 0x000001C6E8C8DA50, 16 bytes long.
 Data: < &#234;&#164; &#246;           > 80 EA A4 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C6E8C8D460, 16 bytes long.
 Data: <@&#233;&#164; &#246;           > 40 E9 A4 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C6E8C8D6E0, 16 bytes long.
 Data: <&#248;W&#161; &#246;           > F8 57 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C6E8C8DE60, 16 bytes long.
 Data: <&#216;W&#161; &#246;           > D8 57 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C6E8C8DE10, 16 bytes long.
 Data: <P &#161; &#246;           > 50 04 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C6E8C8E180, 16 bytes long.
 Data: <0 &#161; &#246;           > 30 04 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C6E8C8DAF0, 16 bytes long.
 Data: <&#224; &#161; &#246;           > E0 02 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C6E8C8DFF0, 16 bytes long.
 Data: <  &#161; &#246;           > 10 04 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C6E8C8D410, 16 bytes long.
 Data: <p &#161; &#246;           > 70 04 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C6E8C8E270, 16 bytes long.
 Data: < &#192;&#159; &#246;           > 18 C0 9F 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra