Task 38582875

Name HIF2A_A21_A37_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND1855_0
Workunit 31547109
Created 13 Dec 2025, 13:48:23 UTC
Sent 13 Dec 2025, 13:48:30 UTC
Report deadline 18 Dec 2025, 13:48:30 UTC
Received 13 Dec 2025, 16:49:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 523908
Run time 3 hours 0 min 16 sec
CPU time 3 hours 0 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,285.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 516.38 MB
Peak swap size 12.69 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:49:49 (8420): wrapper (7.9.26016): starting
14:49:49 (8420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A37_0.pdb
QB_A21_A37_0.xml
QB_A21_A37_equil.pdb
QB_A21_A37.inpcrd
QB_A21_A37_input.yaml
QB_A21_A37_mdlambda.pdb
QB_A21_A37_min.pdb
QB_A21_A37_npt.pdb
QB_A21_A37.pdb
QB_A21_A37.prmtop
QB_A21_A37_sys.xml
QB_A21_A37_therm.pdb
run.bat
run.sh
14:49:50 (8420): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:49:50 (8420): 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\31\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\31\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:49:05 (8420): C:/Windows/system32/cmd.exe exited; CPU time 10812.359375
17:49:05 (8420): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 179777427 bytes.
Dumping objects ->
{3835558} normal block at 0x000001FBFB79CF90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x000001FBFB79C660, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000001FBFB79C6D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835525} normal block at 0x000001FBFB79D380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x000001FBF99E4B20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835483} normal block at 0x000001FBFB7E4D40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x000001FBFB7FE430, 102 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) : {3835469} normal block at 0x000001FBF99DD700, 8 bytes long.
 Data: <  &#231;&#249;&#251;   > 00 00 E7 F9 FB 01 00 00 
{3834687} normal block at 0x000001FBFB7FE900, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001FBF99DD1B0, 8 bytes long.
 Data: <&#192;&#213;&#156;&#249;&#251;   > C0 D5 9C F9 FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FBF99D0730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FBF99D2160, 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 0x000001FBF99E5590, 16 bytes long.
 Data: < f&#158;&#249;&#251;           > 98 66 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FBF99E5DB0, 16 bytes long.
 Data: <pf&#158;&#249;&#251;           > 70 66 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FBF99E1300, 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 0x000001FBF99E5630, 16 bytes long.
 Data: <Hf&#158;&#249;&#251;           > 48 66 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FBF99E5C70, 16 bytes long.
 Data: < f&#158;&#249;&#251;           > 20 66 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FBF99E5950, 16 bytes long.
 Data: <&#248;e&#158;&#249;&#251;           > F8 65 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FBF99E5F90, 16 bytes long.
 Data: <&#208;e&#158;&#249;&#251;           > D0 65 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FBF99E4EA0, 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 0x000001FBF99E6300, 16 bytes long.
 Data: <h&#179;&#156;&#249;&#251;           > 68 B3 9C F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FBF99E11E0, 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 0x000001FBF99E5B30, 16 bytes long.
 Data: <@&#179;&#156;&#249;&#251;           > 40 B3 9C F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FBF99E5540, 16 bytes long.
 Data: < &#179;&#156;&#249;&#251;           > 18 B3 9C F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FBF99E5AE0, 16 bytes long.
 Data: <&#240;&#178;&#156;&#249;&#251;           > F0 B2 9C F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FBF99E54A0, 16 bytes long.
 Data: <&#200;&#178;&#156;&#249;&#251;           > C8 B2 9C F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FBF99E5810, 16 bytes long.
 Data: <&#160;&#178;&#156;&#249;&#251;           > A0 B2 9C F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FBF99E5900, 16 bytes long.
 Data: <x&#178;&#156;&#249;&#251;           > 78 B2 9C F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FBF99E1420, 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 0x000001FBF99E62B0, 16 bytes long.
 Data: <P&#178;&#156;&#249;&#251;           > 50 B2 9C F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FBF99CB250, 320 bytes long.
 Data: <&#176;b&#158;&#249;&#251;     &#158;&#249;&#251;   > B0 62 9E F9 FB 01 00 00 20 14 9E F9 FB 01 00 00 
{275} normal block at 0x000001FBF99E5E00, 16 bytes long.
 Data: <&#176;e&#158;&#249;&#251;           > B0 65 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FBF99E5EA0, 16 bytes long.
 Data: < e&#158;&#249;&#251;           > 88 65 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FBF99E1120, 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 0x000001FBF99E61C0, 16 bytes long.
 Data: <`e&#158;&#249;&#251;           > 60 65 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FBF99E14E0, 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 0x000001FBF99E53B0, 16 bytes long.
 Data: <&#168;d&#158;&#249;&#251;           > A8 64 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FBF99E58B0, 16 bytes long.
 Data: < d&#158;&#249;&#251;           > 80 64 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FBF99E6030, 16 bytes long.
 Data: <Xd&#158;&#249;&#251;           > 58 64 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FBF99E54F0, 16 bytes long.
 Data: <0d&#158;&#249;&#251;           > 30 64 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FBF99E5CC0, 16 bytes long.
 Data: < d&#158;&#249;&#251;           > 08 64 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FBF99E55E0, 16 bytes long.
 Data: <&#224;c&#158;&#249;&#251;           > E0 63 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FBF99E6170, 16 bytes long.
 Data: <pL&#158;&#249;&#251;           > 70 4C 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FBF99E4C70, 40 bytes long.
 Data: <pa&#158;&#249;&#251;   @M~&#251;&#251;   > 70 61 9E F9 FB 01 00 00 40 4D 7E FB FB 01 00 00 
{261} normal block at 0x000001FBF99E5FE0, 16 bytes long.
 Data: <&#192;c&#158;&#249;&#251;           > C0 63 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FBF99E5F40, 16 bytes long.
 Data: < c&#158;&#249;&#251;           > 98 63 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FBF99E1000, 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 0x000001FBF99E6210, 16 bytes long.
 Data: <pc&#158;&#249;&#251;           > 70 63 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FBF99E6370, 992 bytes long.
 Data: < b&#158;&#249;&#251;     &#158;&#249;&#251;   > 10 62 9E F9 FB 01 00 00 00 10 9E F9 FB 01 00 00 
{93} normal block at 0x000001FBF99E1060, 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 0x000001FBF99DDB60, 16 bytes long.
 Data: < L&#158;&#249;&#251;           > 00 4C 9E F9 FB 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001FBF99E4C00, 40 bytes long.
 Data: <`&#219; &#249;&#251;   ` &#158;&#249;&#251;   > 60 DB 9D F9 FB 01 00 00 60 10 9E F9 FB 01 00 00 
{70} normal block at 0x000001FBF99DD7F0, 16 bytes long.
 Data: < &#234;Y&#246;&#246;           > 80 EA 59 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FBF99DD6B0, 16 bytes long.
 Data: <@&#233;Y&#246;&#246;           > 40 E9 59 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FBF99DD200, 16 bytes long.
 Data: <&#248;WV&#246;&#246;           > F8 57 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FBF99DD0C0, 16 bytes long.
 Data: <&#216;WV&#246;&#246;           > D8 57 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FBF99DD660, 16 bytes long.
 Data: <P V&#246;&#246;           > 50 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FBF99DD070, 16 bytes long.
 Data: <0 V&#246;&#246;           > 30 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FBF99DD390, 16 bytes long.
 Data: <&#224; V&#246;&#246;           > E0 02 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FBF99DD4D0, 16 bytes long.
 Data: <  V&#246;&#246;           > 10 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FBF99DDB10, 16 bytes long.
 Data: <p V&#246;&#246;           > 70 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FBF99DDD40, 16 bytes long.
 Data: < &#192;T&#246;&#246;           > 18 C0 54 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra