Task 38622097

Name p38_2_A10_A06_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND6508_0
Workunit 31572908
Created 20 Apr 2026, 13:44:35 UTC
Sent 20 Apr 2026, 13:44:40 UTC
Report deadline 25 Apr 2026, 13:44:40 UTC
Received 20 Apr 2026, 23:35:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646098
Run time 7 hours 38 min 25 sec
CPU time 7 hours 15 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,610.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 747.46 MB
Peak swap size 8.50 GB
Peak disk usage 4.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:57:05 (36316): wrapper (7.9.26016): starting
09:57:05 (36316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A06_0.pdb
QB_A10_A06_0.xml
QB_A10_A06.inpcrd
QB_A10_A06_input.yaml
QB_A10_A06.pdb
QB_A10_A06.prmtop
QB_A10_A06_sys.xml
run.bat
run.sh
09:57:06 (36316): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:57:06 (36316): 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
17:33:32 (36316): C:/Windows/system32/cmd.exe exited; CPU time 26154.140625
17:33:32 (36316): 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: 592423751 bytes.
Dumping objects ->
{3835481} normal block at 0x000002DDA1977F60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000002DDA1977E80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x000002DDA19777F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x000002DDA1977CC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x000002DDA1977630, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x000002DDA19770C0, 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) : {3835393} normal block at 0x000002DD9FC6D610, 8 bytes long.
 Data: <   &#160;&#221;   > 00 00 11 A0 DD 02 00 00 
{3833959} normal block at 0x000002DD9FC6D340, 8 bytes long.
 Data: <&#208;&#218;&#197;&#159;&#221;   > D0 DA C5 9F DD 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002DD9FC605C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002DD9FC5F590, 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 0x000002DD9FC74940, 16 bytes long.
 Data: <x]&#199;&#159;&#221;           > 78 5D C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002DD9FC75200, 16 bytes long.
 Data: <P]&#199;&#159;&#221;           > 50 5D C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002DD9FC70290, 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 0x000002DD9FC75020, 16 bytes long.
 Data: <(]&#199;&#159;&#221;           > 28 5D C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002DD9FC74A80, 16 bytes long.
 Data: < ]&#199;&#159;&#221;           > 00 5D C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002DD9FC748F0, 16 bytes long.
 Data: <&#216;\&#199;&#159;&#221;           > D8 5C C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002DD9FC754D0, 16 bytes long.
 Data: <&#176;\&#199;&#159;&#221;           > B0 5C C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002DD9FC73430, 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 0x000002DD9FC74F80, 16 bytes long.
 Data: <H&#252;&#198;&#159;&#221;           > 48 FC C6 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002DD9FC70230, 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 0x000002DD9FC748A0, 16 bytes long.
 Data: < &#252;&#198;&#159;&#221;           > 20 FC C6 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002DD9FC74E40, 16 bytes long.
 Data: <&#248;&#251;&#198;&#159;&#221;           > F8 FB C6 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002DD9FC74B70, 16 bytes long.
 Data: <&#208;&#251;&#198;&#159;&#221;           > D0 FB C6 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002DD9FC749E0, 16 bytes long.
 Data: <&#168;&#251;&#198;&#159;&#221;           > A8 FB C6 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002DD9FC75480, 16 bytes long.
 Data: < &#251;&#198;&#159;&#221;           > 80 FB C6 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002DD9FC74BC0, 16 bytes long.
 Data: <X&#251;&#198;&#159;&#221;           > 58 FB C6 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002DD9FC70470, 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 0x000002DD9FC755C0, 16 bytes long.
 Data: <0&#251;&#198;&#159;&#221;           > 30 FB C6 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002DD9FC6FB30, 320 bytes long.
 Data: <&#192;U&#199;&#159;&#221;   p &#199;&#159;&#221;   > C0 55 C7 9F DD 02 00 00 70 04 C7 9F DD 02 00 00 
{275} normal block at 0x000002DD9FC74FD0, 16 bytes long.
 Data: < \&#199;&#159;&#221;           > 90 5C C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002DD9FC74850, 16 bytes long.
 Data: <h\&#199;&#159;&#221;           > 68 5C C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002DD9FC70650, 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 0x000002DD9FC74D00, 16 bytes long.
 Data: <@\&#199;&#159;&#221;           > 40 5C C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002DD9FC709B0, 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 0x000002DD9FC74800, 16 bytes long.
 Data: < [&#199;&#159;&#221;           > 88 5B C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002DD9FC75610, 16 bytes long.
 Data: <`[&#199;&#159;&#221;           > 60 5B C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002DD9FC751B0, 16 bytes long.
 Data: <8[&#199;&#159;&#221;           > 38 5B C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002DD9FC74F30, 16 bytes long.
 Data: < [&#199;&#159;&#221;           > 10 5B C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002DD9FC75160, 16 bytes long.
 Data: <&#232;Z&#199;&#159;&#221;           > E8 5A C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002DD9FC74B20, 16 bytes long.
 Data: <&#192;Z&#199;&#159;&#221;           > C0 5A C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002DD9FC75070, 16 bytes long.
 Data: <P3&#199;&#159;&#221;           > 50 33 C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002DD9FC73350, 40 bytes long.
 Data: <pP&#199;&#159;&#221;   &#192;p&#151;&#161;&#221;   > 70 50 C7 9F DD 02 00 00 C0 70 97 A1 DD 02 00 00 
{261} normal block at 0x000002DD9FC74990, 16 bytes long.
 Data: <&#160;Z&#199;&#159;&#221;           > A0 5A C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002DD9FC74DF0, 16 bytes long.
 Data: <xZ&#199;&#159;&#221;           > 78 5A C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002DD9FC70BF0, 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 0x000002DD9FC74E90, 16 bytes long.
 Data: <PZ&#199;&#159;&#221;           > 50 5A C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002DD9FC75A50, 992 bytes long.
 Data: < N&#199;&#159;&#221;   &#240; &#199;&#159;&#221;   > 90 4E C7 9F DD 02 00 00 F0 0B C7 9F DD 02 00 00 
{93} normal block at 0x000002DD9FC70D70, 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 0x000002DD9FC6CF80, 16 bytes long.
 Data: <`6&#199;&#159;&#221;           > 60 36 C7 9F DD 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002DD9FC73660, 40 bytes long.
 Data: < &#207;&#198;&#159;&#221;   p &#199;&#159;&#221;   > 80 CF C6 9F DD 02 00 00 70 0D C7 9F DD 02 00 00 
{70} normal block at 0x000002DD9FC6D110, 16 bytes long.
 Data: < &#234; 8&#246;           > 80 EA 08 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002DD9FC6D2F0, 16 bytes long.
 Data: <@&#233; 8&#246;           > 40 E9 08 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002DD9FC6CD50, 16 bytes long.
 Data: <&#248;W 8&#246;           > F8 57 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002DD9FC6D6B0, 16 bytes long.
 Data: <&#216;W 8&#246;           > D8 57 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002DD9FC6D2A0, 16 bytes long.
 Data: <P  8&#246;           > 50 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002DD9FC6D250, 16 bytes long.
 Data: <0  8&#246;           > 30 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002DD9FC6CCB0, 16 bytes long.
 Data: <&#224;  8&#246;           > E0 02 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002DD9FC6D070, 16 bytes long.
 Data: <   8&#246;           > 10 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002DD9FC6D660, 16 bytes long.
 Data: <p  8&#246;           > 70 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002DD9FC6D0C0, 16 bytes long.
 Data: < &#192; 8&#246;           > 18 C0 03 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra