Task 38622786

Name HIF2A_2_A28_A04_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND3702_0
Workunit 31573495
Created 20 Apr 2026, 23:24:34 UTC
Sent 20 Apr 2026, 23:24:39 UTC
Report deadline 25 Apr 2026, 23:24:39 UTC
Received 21 Apr 2026, 7:04:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 1 hours 36 min 51 sec
CPU time 1 hours 36 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.34 MB
Peak swap size 9.62 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:29:08 (52480): wrapper (7.9.26016): starting
01:29:09 (52480): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A04_0.pdb
QB_A28_A04_0.xml
QB_A28_A04.inpcrd
QB_A28_A04_input.yaml
QB_A28_A04.pdb
QB_A28_A04.prmtop
QB_A28_A04_sys.xml
run.bat
run.sh
01:29:10 (52480): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:29:10 (52480): 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\1\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\1\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
03:04:04 (52480): C:/Windows/system32/cmd.exe exited; CPU time 5811.234375
03:04:04 (52480): 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: 121513883 bytes.
Dumping objects ->
{3835547} normal block at 0x00000265F9684E10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x00000265F9684EF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x00000265F9685510, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x00000265F9685200, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x00000265F9684FD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x00000265FB4984B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x00000265FB4AF030, 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) : {3835458} normal block at 0x00000265F967E180, 8 bytes long.
 Data: <  c&#249;e   > 00 00 63 F9 65 02 00 00 
{3834685} normal block at 0x00000265FB4AECC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000265F967E360, 8 bytes long.
 Data: <0&#224;f&#249;e   > 30 E0 66 F9 65 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000265F9672840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000265F9670010, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000265F9686600, 16 bytes long.
 Data: < mh&#249;e           > 08 6D 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000265F96865B0, 16 bytes long.
 Data: <&#224;lh&#249;e           > E0 6C 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000265F9680690, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000265F96867E0, 16 bytes long.
 Data: <&#184;lh&#249;e           > B8 6C 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000265F9686510, 16 bytes long.
 Data: < lh&#249;e           > 90 6C 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000265F9686330, 16 bytes long.
 Data: <hlh&#249;e           > 68 6C 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000265F96862E0, 16 bytes long.
 Data: <@lh&#249;e           > 40 6C 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000265F9685270, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000265F9686290, 16 bytes long.
 Data: <  g&#249;e           > 18 0E 67 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000265F967F9D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000265F96861A0, 16 bytes long.
 Data: <&#240; g&#249;e           > F0 0D 67 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000265F9686240, 16 bytes long.
 Data: <&#200; g&#249;e           > C8 0D 67 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000265F9686830, 16 bytes long.
 Data: <&#160; g&#249;e           > A0 0D 67 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000265F96864C0, 16 bytes long.
 Data: <x g&#249;e           > 78 0D 67 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000265F9686150, 16 bytes long.
 Data: <P g&#249;e           > 50 0D 67 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000265F9686100, 16 bytes long.
 Data: <( g&#249;e           > 28 0D 67 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000265F96801B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000265F9685CF0, 16 bytes long.
 Data: <  g&#249;e           > 00 0D 67 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000265F9670D00, 320 bytes long.
 Data: <&#240;\h&#249;e   &#176; h&#249;e   > F0 5C 68 F9 65 02 00 00 B0 01 68 F9 65 02 00 00 
{277} normal block at 0x00000265F9686790, 16 bytes long.
 Data: < lh&#249;e           > 20 6C 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000265F9686740, 16 bytes long.
 Data: <&#248;kh&#249;e           > F8 6B 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000265F9680870, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000265F96860B0, 16 bytes long.
 Data: <&#208;kh&#249;e           > D0 6B 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000265F96803F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000265F9686380, 16 bytes long.
 Data: < kh&#249;e           > 18 6B 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000265F9686060, 16 bytes long.
 Data: <&#240;jh&#249;e           > F0 6A 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000265F9686010, 16 bytes long.
 Data: <&#200;jh&#249;e           > C8 6A 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000265F9686420, 16 bytes long.
 Data: <&#160;jh&#249;e           > A0 6A 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000265F96866F0, 16 bytes long.
 Data: <xjh&#249;e           > 78 6A 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000265F9686560, 16 bytes long.
 Data: <Pjh&#249;e           > 50 6A 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000265F9685CA0, 16 bytes long.
 Data: <@Ph&#249;e           > 40 50 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000265F9685040, 40 bytes long.
 Data: <&#160;\h&#249;e   &#176;&#132;I&#251;e   > A0 5C 68 F9 65 02 00 00 B0 84 49 FB 65 02 00 00 
{263} normal block at 0x00000265F96863D0, 16 bytes long.
 Data: <0jh&#249;e           > 30 6A 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000265F9685FC0, 16 bytes long.
 Data: < jh&#249;e           > 08 6A 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000265F9680150, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000265F9685ED0, 16 bytes long.
 Data: <&#224;ih&#249;e           > E0 69 68 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000265F96869E0, 992 bytes long.
 Data: <&#208;^h&#249;e   P h&#249;e   > D0 5E 68 F9 65 02 00 00 50 01 68 F9 65 02 00 00 
{95} normal block at 0x00000265F96800F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000265F967DCD0, 16 bytes long.
 Data: <  g&#249;e           > 00 19 67 F9 65 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000265F9671900, 40 bytes long.
 Data: <&#208;&#220;g&#249;e   &#240; h&#249;e   > D0 DC 67 F9 65 02 00 00 F0 00 68 F9 65 02 00 00 
{72} normal block at 0x00000265F967DD70, 16 bytes long.
 Data: < &#234;2y&#246;           > 80 EA 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000265F967DBE0, 16 bytes long.
 Data: <@&#233;2y&#246;           > 40 E9 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000265F967DC80, 16 bytes long.
 Data: <&#248;W/y&#246;           > F8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000265F967E4F0, 16 bytes long.
 Data: <&#216;W/y&#246;           > D8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000265F967E310, 16 bytes long.
 Data: <P /y&#246;           > 50 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000265F967DAA0, 16 bytes long.
 Data: <0 /y&#246;           > 30 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000265F967E2C0, 16 bytes long.
 Data: <&#224; /y&#246;           > E0 02 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000265F967E270, 16 bytes long.
 Data: <  /y&#246;           > 10 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000265F967E4A0, 16 bytes long.
 Data: <p /y&#246;           > 70 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000265F967DB90, 16 bytes long.
 Data: < &#192;-y&#246;           > 18 C0 2D 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra