Task 38635289

Name p38_3_A34_A33_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-0-6-RND5730_0
Workunit 31583761
Created 28 Apr 2026, 12:57:59 UTC
Sent 28 Apr 2026, 13:08:59 UTC
Report deadline 3 May 2026, 13:08:59 UTC
Received 29 Apr 2026, 8:42:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 4 hours 48 min 38 sec
CPU time 4 hours 7 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.33 MB
Peak swap size 13.03 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:51:01 (31220): wrapper (7.9.26016): starting
05:51:01 (31220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A33_0.pdb
QB_A34_A33_0.xml
QB_A34_A33.inpcrd
QB_A34_A33_input.yaml
QB_A34_A33.pdb
QB_A34_A33.prmtop
QB_A34_A33_sys.xml
run.bat
run.sh
05:51:03 (31220): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:51:03 (31220): 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:\Boinc\005\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:\Boinc\005\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
10:41:40 (31220): C:/Windows/system32/cmd.exe exited; CPU time 14873.828125
10:41:40 (31220): 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: 518582005 bytes.
Dumping objects ->
{3835543} normal block at 0x000002B3B0FF4710, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x000002B3B2D0F850, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835521} normal block at 0x000002B3B2D106F0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835510} normal block at 0x000002B3B2D10090, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835499} normal block at 0x000002B3B2D0F7F0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835468} normal block at 0x000002B3B0FF4D30, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835457} normal block at 0x000002B3B104AED0, 140 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) : {3835453} normal block at 0x000002B3B0FED8D0, 8 bytes long.
 Data: <  &#247;&#176;&#179;   > 00 00 F7 B0 B3 02 00 00 
{3834677} normal block at 0x000002B3B104BBD0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002B3B0FEDA10, 8 bytes long.
 Data: <  &#210;&#178;&#179;   > 80 1F D2 B2 B3 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002B3B0FE0DD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B3B0FE1B00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002B3B0FF6110, 16 bytes long.
 Data: < e&#255;&#176;&#179;           > 98 65 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B3B0FF5620, 16 bytes long.
 Data: <pe&#255;&#176;&#179;           > 70 65 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B3B0FF0A00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002B3B0FF5D50, 16 bytes long.
 Data: <He&#255;&#176;&#179;           > 48 65 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B3B0FF5A30, 16 bytes long.
 Data: < e&#255;&#176;&#179;           > 20 65 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B3B0FF5580, 16 bytes long.
 Data: <&#248;d&#255;&#176;&#179;           > F8 64 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B3B0FF5CB0, 16 bytes long.
 Data: <&#208;d&#255;&#176;&#179;           > D0 64 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B3B0FF46A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002B3B0FF5300, 16 bytes long.
 Data: <X &#254;&#176;&#179;           > 58 06 FE B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B3B0FF0D60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002B3B0FF52B0, 16 bytes long.
 Data: <0 &#254;&#176;&#179;           > 30 06 FE B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B3B0FF5BC0, 16 bytes long.
 Data: <  &#254;&#176;&#179;           > 08 06 FE B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B3B0FF58A0, 16 bytes long.
 Data: <&#224; &#254;&#176;&#179;           > E0 05 FE B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B3B0FF61B0, 16 bytes long.
 Data: <&#184; &#254;&#176;&#179;           > B8 05 FE B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B3B0FF5490, 16 bytes long.
 Data: <  &#254;&#176;&#179;           > 90 05 FE B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B3B0FF5D00, 16 bytes long.
 Data: <h &#254;&#176;&#179;           > 68 05 FE B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B3B0FF1540, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002B3B0FF5C10, 16 bytes long.
 Data: <@ &#254;&#176;&#179;           > 40 05 FE B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B3B0FE0540, 320 bytes long.
 Data: < \&#255;&#176;&#179;   @ &#255;&#176;&#179;   > 10 5C FF B0 B3 02 00 00 40 15 FF B0 B3 02 00 00 
{270} normal block at 0x000002B3B0FF5DA0, 16 bytes long.
 Data: <&#176;d&#255;&#176;&#179;           > B0 64 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B3B0FF5C60, 16 bytes long.
 Data: < d&#255;&#176;&#179;           > 88 64 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B3B0FF0CA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002B3B0FF55D0, 16 bytes long.
 Data: <`d&#255;&#176;&#179;           > 60 64 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B3B0FF0880, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002B3B0FF5A80, 16 bytes long.
 Data: <&#168;c&#255;&#176;&#179;           > A8 63 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B3B0FF5B70, 16 bytes long.
 Data: < c&#255;&#176;&#179;           > 80 63 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B3B0FF6070, 16 bytes long.
 Data: <Xc&#255;&#176;&#179;           > 58 63 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B3B0FF5940, 16 bytes long.
 Data: <0c&#255;&#176;&#179;           > 30 63 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B3B0FF5AD0, 16 bytes long.
 Data: < c&#255;&#176;&#179;           > 08 63 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B3B0FF5850, 16 bytes long.
 Data: <&#224;b&#255;&#176;&#179;           > E0 62 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B3B0FF5B20, 16 bytes long.
 Data: < J&#255;&#176;&#179;           > 90 4A FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002B3B0FF4A90, 40 bytes long.
 Data: < [&#255;&#176;&#179;   0M&#255;&#176;&#179;   > 20 5B FF B0 B3 02 00 00 30 4D FF B0 B3 02 00 00 
{256} normal block at 0x000002B3B0FF5E90, 16 bytes long.
 Data: <&#192;b&#255;&#176;&#179;           > C0 62 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002B3B0FF57B0, 16 bytes long.
 Data: < b&#255;&#176;&#179;           > 98 62 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002B3B0FF1120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002B3B0FF5530, 16 bytes long.
 Data: <pb&#255;&#176;&#179;           > 70 62 FF B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002B3B0FF6270, 992 bytes long.
 Data: <0U&#255;&#176;&#179;     &#255;&#176;&#179;   > 30 55 FF B0 B3 02 00 00 20 11 FF B0 B3 02 00 00 
{88} normal block at 0x000002B3B0FF0E80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002B3B0FED920, 16 bytes long.
 Data: < &#197;&#253;&#176;&#179;           > 20 C5 FD B0 B3 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002B3B0FDC520, 40 bytes long.
 Data: < &#217;&#254;&#176;&#179;     &#255;&#176;&#179;   > 20 D9 FE B0 B3 02 00 00 80 0E FF B0 B3 02 00 00 
{65} normal block at 0x000002B3B0FECF70, 16 bytes long.
 Data: < &#234;&#215;)&#246;           > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B3B0FEDA60, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B3B0FEDC40, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B3B0FED380, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B3B0FEDB50, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B3B0FED470, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002B3B0FED790, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002B3B0FEDAB0, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002B3B0FED880, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002B3B0FED060, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra