Task 38619377

Name hif2a_2_A39_A05_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND1827_1
Workunit 31569963
Created 18 Apr 2026, 21:24:36 UTC
Sent 18 Apr 2026, 21:24:38 UTC
Report deadline 23 Apr 2026, 21:24:38 UTC
Received 19 Apr 2026, 0:28:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649517
Run time 3 hours 3 min 2 sec
CPU time 2 hours 53 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,961.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.63 MB
Peak swap size 9.48 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:25:59 (26464): wrapper (7.9.26016): starting
23:25:59 (26464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A05_0.pdb
QB_A39_A05_0.xml
QB_A39_A05.inpcrd
QB_A39_A05_input.yaml
QB_A39_A05.pdb
QB_A39_A05.prmtop
QB_A39_A05_sys.xml
run.bat
run.sh
23:26:00 (26464): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:26:00 (26464): 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
02:27:47 (26464): C:/Windows/system32/cmd.exe exited; CPU time 10393.812500
02:27:47 (26464): 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: 287854515 bytes.
Dumping objects ->
{3835226} normal block at 0x000001ADF0557FF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000001ADF0557960, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001ADF0557D50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x000001ADF0557CE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000001ADF05573B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000001ADEE7BB860, 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) : {3835138} normal block at 0x000001ADEE78C850, 8 bytes long.
 Data: <  u&#238;&#173;   > 00 00 75 EE AD 01 00 00 
{3833985} normal block at 0x000001ADEE78D6B0, 8 bytes long.
 Data: <&#240;nX&#240;&#173;   > F0 6E 58 F0 AD 01 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000001ADEE788190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001ADEE789210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x000001ADEE798010, 16 bytes long.
 Data: < &#142;y&#238;&#173;           > 98 8E 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001ADEE7982E0, 16 bytes long.
 Data: <p&#142;y&#238;&#173;           > 70 8E 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001ADEE791370, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x000001ADEE797BB0, 16 bytes long.
 Data: <H&#142;y&#238;&#173;           > 48 8E 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001ADEE798880, 16 bytes long.
 Data: < &#142;y&#238;&#173;           > 20 8E 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001ADEE7983D0, 16 bytes long.
 Data: <&#248; y&#238;&#173;           > F8 8D 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001ADEE797FC0, 16 bytes long.
 Data: <&#208; y&#238;&#173;           > D0 8D 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001ADEE796040, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x000001ADEE797F70, 16 bytes long.
 Data: <&#168; x&#238;&#173;           > A8 07 78 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001ADEE791610, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x000001ADEE798AB0, 16 bytes long.
 Data: <  x&#238;&#173;           > 80 07 78 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001ADEE797DE0, 16 bytes long.
 Data: <X x&#238;&#173;           > 58 07 78 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ADEE797CF0, 16 bytes long.
 Data: <0 x&#238;&#173;           > 30 07 78 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ADEE7980B0, 16 bytes long.
 Data: <  x&#238;&#173;           > 08 07 78 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001ADEE797C50, 16 bytes long.
 Data: <&#224; x&#238;&#173;           > E0 06 78 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ADEE798830, 16 bytes long.
 Data: <&#184; x&#238;&#173;           > B8 06 78 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ADEE791910, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x000001ADEE797F20, 16 bytes long.
 Data: <  x&#238;&#173;           > 90 06 78 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ADEE780690, 320 bytes long.
 Data: <  y&#238;&#173;     y&#238;&#173;   > 20 7F 79 EE AD 01 00 00 10 19 79 EE AD 01 00 00 
{288} normal block at 0x000001ADEE798790, 16 bytes long.
 Data: <&#176; y&#238;&#173;           > B0 8D 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ADEE797D90, 16 bytes long.
 Data: <  y&#238;&#173;           > 88 8D 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ADEE791070, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x000001ADEE7986A0, 16 bytes long.
 Data: <` y&#238;&#173;           > 60 8D 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ADEE791490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x000001ADEE798380, 16 bytes long.
 Data: <&#168;&#140;y&#238;&#173;           > A8 8C 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ADEE798740, 16 bytes long.
 Data: < &#140;y&#238;&#173;           > 80 8C 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ADEE797ED0, 16 bytes long.
 Data: <X&#140;y&#238;&#173;           > 58 8C 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ADEE798470, 16 bytes long.
 Data: <0&#140;y&#238;&#173;           > 30 8C 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ADEE7987E0, 16 bytes long.
 Data: < &#140;y&#238;&#173;           > 08 8C 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ADEE798600, 16 bytes long.
 Data: <&#224;&#139;y&#238;&#173;           > E0 8B 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ADEE797E80, 16 bytes long.
 Data: < ^y&#238;&#173;           > 10 5E 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ADEE795E10, 40 bytes long.
 Data: < ~y&#238;&#173;   `&#184;{&#238;&#173;   > 80 7E 79 EE AD 01 00 00 60 B8 7B EE AD 01 00 00 
{274} normal block at 0x000001ADEE798150, 16 bytes long.
 Data: <&#192;&#139;y&#238;&#173;           > C0 8B 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ADEE798060, 16 bytes long.
 Data: < &#139;y&#238;&#173;           > 98 8B 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ADEE7912B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x000001ADEE798290, 16 bytes long.
 Data: <p&#139;y&#238;&#173;           > 70 8B 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ADEE798B70, 992 bytes long.
 Data: < &#130;y&#238;&#173;   &#176; y&#238;&#173;   > 90 82 79 EE AD 01 00 00 B0 12 79 EE AD 01 00 00 
{106} normal block at 0x000001ADEE7915B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x000001ADEE78CDA0, 16 bytes long.
 Data: < ay&#238;&#173;           > 20 61 79 EE AD 01 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000001ADEE796120, 40 bytes long.
 Data: <&#160;&#205;x&#238;&#173;   &#176; y&#238;&#173;   > A0 CD 78 EE AD 01 00 00 B0 15 79 EE AD 01 00 00 
{83} normal block at 0x000001ADEE78C8A0, 16 bytes long.
 Data: < &#234;&#242;i&#246;           > 80 EA F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001ADEE78D390, 16 bytes long.
 Data: <@&#233;&#242;i&#246;           > 40 E9 F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001ADEE78D160, 16 bytes long.
 Data: <&#248;W&#239;i&#246;           > F8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001ADEE78D2F0, 16 bytes long.
 Data: <&#216;W&#239;i&#246;           > D8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001ADEE78D1B0, 16 bytes long.
 Data: <P &#239;i&#246;           > 50 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001ADEE78D340, 16 bytes long.
 Data: <0 &#239;i&#246;           > 30 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001ADEE78CA80, 16 bytes long.
 Data: <&#224; &#239;i&#246;           > E0 02 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001ADEE78CC10, 16 bytes long.
 Data: <  &#239;i&#246;           > 10 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001ADEE78CE90, 16 bytes long.
 Data: <p &#239;i&#246;           > 70 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001ADEE78CEE0, 16 bytes long.
 Data: < &#192;&#237;i&#246;           > 18 C0 ED 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra