Task 38619663

Name HIF2A_2_A01_A11_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND4882_0
Workunit 31570992
Created 19 Apr 2026, 0:22:30 UTC
Sent 19 Apr 2026, 0:22:35 UTC
Report deadline 24 Apr 2026, 0:22:35 UTC
Received 19 Apr 2026, 5:03:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643562
Run time 4 hours 32 min 21 sec
CPU time 4 hours 26 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,951.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 424.77 MB
Peak swap size 6.44 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:31:28 (19212): wrapper (7.9.26016): starting
02:31:28 (19212): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A11_0.pdb
QB_A01_A11_0.xml
QB_A01_A11.inpcrd
QB_A01_A11_input.yaml
QB_A01_A11.pdb
QB_A01_A11.prmtop
QB_A01_A11_sys.xml
run.bat
run.sh
02:31:29 (19212): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:31:29 (19212): 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
07:02:55 (19212): C:/Windows/system32/cmd.exe exited; CPU time 15975.578125
07:02:55 (19212): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 220609417 bytes.
Dumping objects ->
{3835262} normal block at 0x0000024C3178AA80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x0000024C3178A000, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000024C3178AE70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x0000024C3178A380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000024C2FAE6B20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x0000024C31799C70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x0000024C2FB3E5F0, 140 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) : {3835173} normal block at 0x0000024C2FADDC70, 8 bytes long.
 Data: <  &#171;/L   > 00 00 AB 2F 4C 02 00 00 
{3834566} normal block at 0x0000024C2FB3E860, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000024C2FADDF40, 8 bytes long.
 Data: <&#224;&#216;&#172;/L   > E0 D8 AC 2F 4C 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000024C2FAD0E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000024C2FAD25A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000024C2FAE7FE0, 16 bytes long.
 Data: <&#168;&#133;&#174;/L           > A8 85 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000024C2FAE7720, 16 bytes long.
 Data: < &#133;&#174;/L           > 80 85 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024C2FADFBB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000024C2FAE8030, 16 bytes long.
 Data: <X&#133;&#174;/L           > 58 85 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024C2FAE7DB0, 16 bytes long.
 Data: <0&#133;&#174;/L           > 30 85 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024C2FAE7540, 16 bytes long.
 Data: < &#133;&#174;/L           > 08 85 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024C2FAE7310, 16 bytes long.
 Data: <&#224;&#132;&#174;/L           > E0 84 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024C2FAE6D50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000024C2FAE7EF0, 16 bytes long.
 Data: < 	&#173;/L           > 18 09 AD 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024C2FADFAF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000024C2FAE7BD0, 16 bytes long.
 Data: <&#240; &#173;/L           > F0 08 AD 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024C2FAE7B80, 16 bytes long.
 Data: <&#200; &#173;/L           > C8 08 AD 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024C2FAE76D0, 16 bytes long.
 Data: <&#160; &#173;/L           > A0 08 AD 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024C2FAE8210, 16 bytes long.
 Data: <x &#173;/L           > 78 08 AD 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024C2FAE7B30, 16 bytes long.
 Data: <P &#173;/L           > 50 08 AD 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024C2FAE77C0, 16 bytes long.
 Data: <( &#173;/L           > 28 08 AD 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024C2FADFA30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000024C2FAE7AE0, 16 bytes long.
 Data: <  &#173;/L           > 00 08 AD 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024C2FAD0800, 320 bytes long.
 Data: <&#224;z&#174;/L   0&#250;&#173;/L   > E0 7A AE 2F 4C 02 00 00 30 FA AD 2F 4C 02 00 00 
{280} normal block at 0x0000024C2FAE7C70, 16 bytes long.
 Data: <&#192;&#132;&#174;/L           > C0 84 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024C2FAE7450, 16 bytes long.
 Data: < &#132;&#174;/L           > 98 84 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024C2FADFC70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000024C2FAE7680, 16 bytes long.
 Data: <p&#132;&#174;/L           > 70 84 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024C2FADF9D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000024C2FAE7C20, 16 bytes long.
 Data: <&#184; &#174;/L           > B8 83 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024C2FAE7400, 16 bytes long.
 Data: <  &#174;/L           > 90 83 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024C2FAE7770, 16 bytes long.
 Data: <h &#174;/L           > 68 83 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024C2FAE7860, 16 bytes long.
 Data: <@ &#174;/L           > 40 83 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024C2FAE73B0, 16 bytes long.
 Data: <  &#174;/L           > 18 83 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024C2FAE7A90, 16 bytes long.
 Data: <&#240;&#130;&#174;/L           > F0 82 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024C2FAE7900, 16 bytes long.
 Data: < l&#174;/L           > 00 6C AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024C2FAE6C00, 40 bytes long.
 Data: < y&#174;/L   p&#156;y1L   > 00 79 AE 2F 4C 02 00 00 70 9C 79 31 4C 02 00 00 
{266} normal block at 0x0000024C2FAE79F0, 16 bytes long.
 Data: <&#208;&#130;&#174;/L           > D0 82 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024C2FAE7D60, 16 bytes long.
 Data: <&#168;&#130;&#174;/L           > A8 82 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024C2FADF8B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000024C2FAE74F0, 16 bytes long.
 Data: < &#130;&#174;/L           > 80 82 AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024C2FAE8280, 992 bytes long.
 Data: <&#240;t&#174;/L   &#176;&#248;&#173;/L   > F0 74 AE 2F 4C 02 00 00 B0 F8 AD 2F 4C 02 00 00 
{98} normal block at 0x0000024C2FAE02D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000024C2FADD4A0, 16 bytes long.
 Data: < k&#174;/L           > 90 6B AE 2F 4C 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000024C2FAE6B90, 40 bytes long.
 Data: <&#160;&#212;&#173;/L   &#208; &#174;/L   > A0 D4 AD 2F 4C 02 00 00 D0 02 AE 2F 4C 02 00 00 
{75} normal block at 0x0000024C2FADDC20, 16 bytes long.
 Data: < &#234;&#177;`&#247;           > 80 EA B1 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000024C2FADDBD0, 16 bytes long.
 Data: <@&#233;&#177;`&#247;           > 40 E9 B1 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000024C2FADD9A0, 16 bytes long.
 Data: <&#248;W&#174;`&#247;           > F8 57 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024C2FADD720, 16 bytes long.
 Data: <&#216;W&#174;`&#247;           > D8 57 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024C2FADD450, 16 bytes long.
 Data: <P &#174;`&#247;           > 50 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024C2FADD400, 16 bytes long.
 Data: <0 &#174;`&#247;           > 30 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024C2FADE1C0, 16 bytes long.
 Data: <&#224; &#174;`&#247;           > E0 02 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024C2FADDB80, 16 bytes long.
 Data: <  &#174;`&#247;           > 10 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024C2FADDB30, 16 bytes long.
 Data: <p &#174;`&#247;           > 70 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024C2FADD950, 16 bytes long.
 Data: < &#192;&#172;`&#247;           > 18 C0 AC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra