Task 38621311

Name p38_2_A32_A26_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND9163_0
Workunit 31572198
Created 20 Apr 2026, 8:51:35 UTC
Sent 20 Apr 2026, 8:51:40 UTC
Report deadline 25 Apr 2026, 8:51:40 UTC
Received 20 Apr 2026, 20:32:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610900
Run time 11 hours 0 min 46 sec
CPU time 9 hours 50 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,992.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 791.78 MB
Peak swap size 9.97 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
05:31:58 (114724): wrapper (7.9.26016): starting
05:31:58 (114724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A26_0.pdb
QB_A32_A26_0.xml
QB_A32_A26.inpcrd
QB_A32_A26_input.yaml
QB_A32_A26.pdb
QB_A32_A26.prmtop
QB_A32_A26_sys.xml
run.bat
run.sh
05:31:59 (114724): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:31:59 (114724): 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
16:31:45 (114724): C:/Windows/system32/cmd.exe exited; CPU time 35400.593750
16:31:45 (114724): 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: 1166344323 bytes.
Dumping objects ->
{3835498} normal block at 0x00000203F5456AB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x00000203F5456CE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x00000203F5456DC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835465} normal block at 0x00000203F5456A40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835454} normal block at 0x00000203F5456960, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835423} normal block at 0x00000203F712B990, 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) : {3835410} normal block at 0x00000203F544F300, 8 bytes long.
 Data: <   &#245;    > 00 00 8F F5 03 02 00 00 
{3833957} normal block at 0x00000203F544ED10, 8 bytes long.
 Data: <&#160;&#213;C&#245;    > A0 D5 43 F5 03 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000203F5441630, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000203F5442B80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000203F5457480, 16 bytes long.
 Data: <&#184;&#132;E&#245;            > B8 84 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000203F5457520, 16 bytes long.
 Data: < &#132;E&#245;            > 90 84 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000203F5452DF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000203F5457BB0, 16 bytes long.
 Data: <h&#132;E&#245;            > 68 84 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000203F5457B60, 16 bytes long.
 Data: <@&#132;E&#245;            > 40 84 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000203F5457840, 16 bytes long.
 Data: < &#132;E&#245;            > 18 84 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000203F5457B10, 16 bytes long.
 Data: <&#240;&#131;E&#245;            > F0 83 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000203F5456EA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000203F5457A70, 16 bytes long.
 Data: <&#168;fE&#245;            > A8 66 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000203F5452A90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000203F54577F0, 16 bytes long.
 Data: < fE&#245;            > 80 66 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000203F5457AC0, 16 bytes long.
 Data: <XfE&#245;            > 58 66 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000203F5457CF0, 16 bytes long.
 Data: <0fE&#245;            > 30 66 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000203F5457200, 16 bytes long.
 Data: < fE&#245;            > 08 66 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000203F5457980, 16 bytes long.
 Data: <&#224;eE&#245;            > E0 65 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000203F5457E80, 16 bytes long.
 Data: <&#184;eE&#245;            > B8 65 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000203F5453030, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000203F5457430, 16 bytes long.
 Data: < eE&#245;            > 90 65 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000203F5456590, 320 bytes long.
 Data: <0tE&#245;    00E&#245;    > 30 74 45 F5 03 02 00 00 30 30 45 F5 03 02 00 00 
{274} normal block at 0x00000203F54572F0, 16 bytes long.
 Data: <&#208;&#131;E&#245;            > D0 83 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000203F5457F20, 16 bytes long.
 Data: <&#168;&#131;E&#245;            > A8 83 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000203F54532D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000203F5457DE0, 16 bytes long.
 Data: < &#131;E&#245;            > 80 83 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000203F54528B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000203F5457C50, 16 bytes long.
 Data: <&#200;&#130;E&#245;            > C8 82 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000203F5457930, 16 bytes long.
 Data: <&#160;&#130;E&#245;            > A0 82 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000203F54573E0, 16 bytes long.
 Data: <x&#130;E&#245;            > 78 82 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000203F5457390, 16 bytes long.
 Data: <P&#130;E&#245;            > 50 82 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000203F54574D0, 16 bytes long.
 Data: <(&#130;E&#245;            > 28 82 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000203F54578E0, 16 bytes long.
 Data: < &#130;E&#245;            > 00 82 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000203F5457CA0, 16 bytes long.
 Data: < lE&#245;            > 00 6C 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000203F5456C00, 40 bytes long.
 Data: <&#160;|E&#245;     &#185; &#247;    > A0 7C 45 F5 03 02 00 00 90 B9 12 F7 03 02 00 00 
{260} normal block at 0x00000203F5457340, 16 bytes long.
 Data: <&#224; E&#245;            > E0 81 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000203F5457D40, 16 bytes long.
 Data: <&#184; E&#245;            > B8 81 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000203F54527F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000203F5457750, 16 bytes long.
 Data: <  E&#245;            > 90 81 45 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000203F5458190, 992 bytes long.
 Data: <PwE&#245;    &#240;'E&#245;    > 50 77 45 F5 03 02 00 00 F0 27 45 F5 03 02 00 00 
{92} normal block at 0x00000203F5453270, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000203F544E860, 16 bytes long.
 Data: <p&#236;C&#245;            > 70 EC 43 F5 03 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000203F543EC70, 40 bytes long.
 Data: <`&#232;D&#245;    p2E&#245;    > 60 E8 44 F5 03 02 00 00 70 32 45 F5 03 02 00 00 
{69} normal block at 0x00000203F544F760, 16 bytes long.
 Data: < &#234;&#182;d&#246;           > 80 EA B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000203F544ECC0, 16 bytes long.
 Data: <@&#233;&#182;d&#246;           > 40 E9 B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000203F544F170, 16 bytes long.
 Data: <&#248;W&#179;d&#246;           > F8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000203F544F490, 16 bytes long.
 Data: <&#216;W&#179;d&#246;           > D8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000203F544F260, 16 bytes long.
 Data: <P &#179;d&#246;           > 50 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000203F544EFE0, 16 bytes long.
 Data: <0 &#179;d&#246;           > 30 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000203F544F120, 16 bytes long.
 Data: <&#224; &#179;d&#246;           > E0 02 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000203F544F670, 16 bytes long.
 Data: <  &#179;d&#246;           > 10 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000203F544E8B0, 16 bytes long.
 Data: <p &#179;d&#246;           > 70 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000203F544F030, 16 bytes long.
 Data: < &#192;&#177;d&#246;           > 18 C0 B1 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra