Task 38581800

Name HIF2A_A41_A03_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND5377_1
Workunit 31546218
Created 12 Dec 2025, 15:26:21 UTC
Sent 12 Dec 2025, 15:26:25 UTC
Report deadline 17 Dec 2025, 15:26:25 UTC
Received 13 Dec 2025, 2:23:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606123
Run time 4 hours 0 min 18 sec
CPU time 4 hours 0 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,298.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.66 MB
Peak swap size 9.45 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:25:35 (4088): wrapper (7.9.26016): starting
00:25:35 (4088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A03_0.pdb
QB_A41_A03_0.xml
QB_A41_A03_equil.pdb
QB_A41_A03.inpcrd
QB_A41_A03_input.yaml
QB_A41_A03_mdlambda.pdb
QB_A41_A03_min.pdb
QB_A41_A03_npt.pdb
QB_A41_A03.pdb
QB_A41_A03.prmtop
QB_A41_A03_sys.xml
QB_A41_A03_therm.pdb
run.bat
run.sh
00:25:36 (4088): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:25:36 (4088): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
04:22:55 (4088): C:/Windows/system32/cmd.exe exited; CPU time 14418.859375
04:22:55 (4088): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 222729683 bytes.
Dumping objects ->
{3835331} normal block at 0x000001B228E33790, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000001B228E339C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x000001B228E33020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835298} normal block at 0x000001B228E32C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001B228E33330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835256} normal block at 0x000001B22AA98560, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001B22AB81540, 180 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) : {3835242} normal block at 0x000001B228E06090, 8 bytes long.
 Data: <  &#215;(&#178;   > 00 00 D7 28 B2 01 00 00 
{3834589} normal block at 0x000001B22AB819F0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001B228E05BE0, 8 bytes long.
 Data: < O&#175;*&#178;   > 10 4F AF 2A B2 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B228E0E3F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B228DF4FC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001B228E0F700, 16 bytes long.
 Data: < 	&#225;(&#178;           > 18 09 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B228E0FE30, 16 bytes long.
 Data: <&#240; &#225;(&#178;           > F0 08 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B228E0A0A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001B228E0F6B0, 16 bytes long.
 Data: <&#200; &#225;(&#178;           > C8 08 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B228E0F480, 16 bytes long.
 Data: <&#160; &#225;(&#178;           > A0 08 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B228E0FD90, 16 bytes long.
 Data: <x &#225;(&#178;           > 78 08 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B228E0FD40, 16 bytes long.
 Data: <P &#225;(&#178;           > 50 08 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B228E083E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001B228E0F660, 16 bytes long.
 Data: <&#200;&#150;&#224;(&#178;           > C8 96 E0 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B228E0A040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001B228E0FDE0, 16 bytes long.
 Data: <&#160;&#150;&#224;(&#178;           > A0 96 E0 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B228E0FCF0, 16 bytes long.
 Data: <x&#150;&#224;(&#178;           > 78 96 E0 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B228E0FCA0, 16 bytes long.
 Data: <P&#150;&#224;(&#178;           > 50 96 E0 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B228E100B0, 16 bytes long.
 Data: <(&#150;&#224;(&#178;           > 28 96 E0 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B228E10330, 16 bytes long.
 Data: < &#150;&#224;(&#178;           > 00 96 E0 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B228E102E0, 16 bytes long.
 Data: <&#216;&#149;&#224;(&#178;           > D8 95 E0 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B228E0A520, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001B228E0F610, 16 bytes long.
 Data: <&#176;&#149;&#224;(&#178;           > B0 95 E0 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B228E095B0, 320 bytes long.
 Data: < &#246;&#224;(&#178;    &#165;&#224;(&#178;   > 10 F6 E0 28 B2 01 00 00 20 A5 E0 28 B2 01 00 00 
{272} normal block at 0x000001B228E0F890, 16 bytes long.
 Data: <0 &#225;(&#178;           > 30 08 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B228E0FAC0, 16 bytes long.
 Data: <  &#225;(&#178;           > 08 08 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B228E09E60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001B228E10010, 16 bytes long.
 Data: <&#224; &#225;(&#178;           > E0 07 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B228E09E00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001B228E10150, 16 bytes long.
 Data: <( &#225;(&#178;           > 28 07 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B228E10100, 16 bytes long.
 Data: <  &#225;(&#178;           > 00 07 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B228E0FC50, 16 bytes long.
 Data: <&#216; &#225;(&#178;           > D8 06 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B228E10290, 16 bytes long.
 Data: <&#176; &#225;(&#178;           > B0 06 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B228E0FF20, 16 bytes long.
 Data: <  &#225;(&#178;           > 88 06 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B228E0FA70, 16 bytes long.
 Data: <` &#225;(&#178;           > 60 06 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B228E103D0, 16 bytes long.
 Data: <p&#131;&#224;(&#178;           > 70 83 E0 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B228E08370, 40 bytes long.
 Data: <&#208; &#225;(&#178;   `&#133;&#169;*&#178;   > D0 03 E1 28 B2 01 00 00 60 85 A9 2A B2 01 00 00 
{258} normal block at 0x000001B228E0FF70, 16 bytes long.
 Data: <@ &#225;(&#178;           > 40 06 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B228E0F520, 16 bytes long.
 Data: <  &#225;(&#178;           > 18 06 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B228E09CE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001B228E0F8E0, 16 bytes long.
 Data: <&#240; &#225;(&#178;           > F0 05 E1 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B228E105F0, 992 bytes long.
 Data: <&#224;&#248;&#224;(&#178;   &#224;&#156;&#224;(&#178;   > E0 F8 E0 28 B2 01 00 00 E0 9C E0 28 B2 01 00 00 
{90} normal block at 0x000001B228E0A6A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001B228E058C0, 16 bytes long.
 Data: < &#138;&#224;(&#178;           > 00 8A E0 28 B2 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001B228E08A00, 40 bytes long.
 Data: <&#192;X&#224;(&#178;   &#160;&#166;&#224;(&#178;   > C0 58 E0 28 B2 01 00 00 A0 A6 E0 28 B2 01 00 00 
{67} normal block at 0x000001B228E064F0, 16 bytes long.
 Data: <&#128;&#234;&#243;$&#246;           > 80 EA F3 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B228E05C80, 16 bytes long.
 Data: <@&#233;&#243;$&#246;           > 40 E9 F3 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B228E05D20, 16 bytes long.
 Data: <&#248;W&#240;$&#246;           > F8 57 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B228E06450, 16 bytes long.
 Data: <&#216;W&#240;$&#246;           > D8 57 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B228E05DC0, 16 bytes long.
 Data: <P &#240;$&#246;           > 50 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B228E064A0, 16 bytes long.
 Data: <0 &#240;$&#246;           > 30 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B228E06040, 16 bytes long.
 Data: <&#224; &#240;$&#246;           > E0 02 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B228E06310, 16 bytes long.
 Data: <  &#240;$&#246;           > 10 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B228E06220, 16 bytes long.
 Data: <p &#240;$&#246;           > 70 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B228E05B40, 16 bytes long.
 Data: < &#192;&#238;$&#246;           > 18 C0 EE 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra