Task 38619446

Name HIF2A_2_A18_A22_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND5089_1
Workunit 31568626
Created 18 Apr 2026, 22:04:40 UTC
Sent 18 Apr 2026, 22:04:54 UTC
Report deadline 23 Apr 2026, 22:04:54 UTC
Received 19 Apr 2026, 0:28:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648183
Run time 2 hours 23 min 30 sec
CPU time 2 hours 24 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,863.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 455.57 MB
Peak swap size 6.53 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:06:24 (23444): wrapper (7.9.26016): starting
18:06:24 (23444): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A22_0.pdb
QB_A18_A22_0.xml
QB_A18_A22.inpcrd
QB_A18_A22_input.yaml
QB_A18_A22.pdb
QB_A18_A22.prmtop
QB_A18_A22_sys.xml
run.bat
run.sh
18:06:25 (23444): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:06:25 (23444): 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
20:28:05 (23444): C:/Windows/system32/cmd.exe exited; CPU time 8652.312500
20:28:05 (23444): 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: 138176377 bytes.
Dumping objects ->
{3835190} normal block at 0x000001B74C6D8D90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000001B74C6D96C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x000001B74C6D99D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835157} normal block at 0x000001B74C6D9650, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x000001B74C6D8E00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835115} normal block at 0x000001B74E376770, 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) : {3835102} normal block at 0x000001B74C6AD7C0, 8 bytes long.
 Data: <  cL&#183;   > 00 00 63 4C B7 01 00 00 
{3833963} normal block at 0x000001B74C6AD3B0, 8 bytes long.
 Data: < &#216;iL&#183;   > 20 D8 69 4C B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B74C6A0D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B74C6A1BE0, 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 0x000001B74C6B5990, 16 bytes long.
 Data: <&#232;jkL&#183;           > E8 6A 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B74C6B5940, 16 bytes long.
 Data: <&#192;jkL&#183;           > C0 6A 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B74C6AFE30, 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 0x000001B74C6B5DA0, 16 bytes long.
 Data: < jkL&#183;           > 98 6A 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B74C6B58A0, 16 bytes long.
 Data: <pjkL&#183;           > 70 6A 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B74C6B65C0, 16 bytes long.
 Data: <HjkL&#183;           > 48 6A 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B74C6B5BC0, 16 bytes long.
 Data: < jkL&#183;           > 20 6A 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B74C6B0FD0, 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 0x000001B74C6B61B0, 16 bytes long.
 Data: <X jL&#183;           > 58 08 6A 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B74C6AF7D0, 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 0x000001B74C6B6570, 16 bytes long.
 Data: <0 jL&#183;           > 30 08 6A 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B74C6B6430, 16 bytes long.
 Data: <  jL&#183;           > 08 08 6A 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B74C6B5F30, 16 bytes long.
 Data: <&#224; jL&#183;           > E0 07 6A 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B74C6B5800, 16 bytes long.
 Data: <&#184; jL&#183;           > B8 07 6A 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B74C6B6340, 16 bytes long.
 Data: <  jL&#183;           > 90 07 6A 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B74C6B60C0, 16 bytes long.
 Data: <h jL&#183;           > 68 07 6A 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B74C6AF470, 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 0x000001B74C6B5A30, 16 bytes long.
 Data: <@ jL&#183;           > 40 07 6A 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B74C6A0740, 320 bytes long.
 Data: <0ZkL&#183;   p&#244;jL&#183;   > 30 5A 6B 4C B7 01 00 00 70 F4 6A 4C B7 01 00 00 
{277} normal block at 0x000001B74C6B6700, 16 bytes long.
 Data: < jkL&#183;           > 00 6A 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B74C6B62F0, 16 bytes long.
 Data: <&#216;ikL&#183;           > D8 69 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B74C6AFA10, 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 0x000001B74C6B6750, 16 bytes long.
 Data: <&#176;ikL&#183;           > B0 69 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B74C6AFD10, 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 0x000001B74C6B6520, 16 bytes long.
 Data: <&#248;hkL&#183;           > F8 68 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B74C6B6110, 16 bytes long.
 Data: <&#208;hkL&#183;           > D0 68 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B74C6B5E90, 16 bytes long.
 Data: <&#168;hkL&#183;           > A8 68 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B74C6B6660, 16 bytes long.
 Data: < hkL&#183;           > 80 68 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B74C6B58F0, 16 bytes long.
 Data: <XhkL&#183;           > 58 68 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B74C6B6390, 16 bytes long.
 Data: <0hkL&#183;           > 30 68 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B74C6B63E0, 16 bytes long.
 Data: <  kL&#183;           > 80 0E 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B74C6B0E80, 40 bytes long.
 Data: <&#224;ckL&#183;   pg7N&#183;   > E0 63 6B 4C B7 01 00 00 70 67 37 4E B7 01 00 00 
{263} normal block at 0x000001B74C6B62A0, 16 bytes long.
 Data: < hkL&#183;           > 10 68 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B74C6B6610, 16 bytes long.
 Data: <&#232;gkL&#183;           > E8 67 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B74C6AFF50, 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 0x000001B74C6B66B0, 16 bytes long.
 Data: <&#192;gkL&#183;           > C0 67 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B74C6B67C0, 992 bytes long.
 Data: <&#176;fkL&#183;   P&#255;jL&#183;   > B0 66 6B 4C B7 01 00 00 50 FF 6A 4C B7 01 00 00 
{95} normal block at 0x000001B74C6AFD70, 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 0x000001B74C6AD770, 16 bytes long.
 Data: <  kL&#183;           > 20 11 6B 4C B7 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001B74C6B1120, 40 bytes long.
 Data: <p&#215;jL&#183;   p&#253;jL&#183;   > 70 D7 6A 4C B7 01 00 00 70 FD 6A 4C B7 01 00 00 
{72} normal block at 0x000001B74C6AD630, 16 bytes long.
 Data: < &#234; &#132;&#247;           > 80 EA 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B74C6ADAE0, 16 bytes long.
 Data: <@&#233; &#132;&#247;           > 40 E9 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B74C6AD590, 16 bytes long.
 Data: <&#248;W &#132;&#247;           > F8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B74C6ADD60, 16 bytes long.
 Data: <&#216;W &#132;&#247;           > D8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B74C6ADD10, 16 bytes long.
 Data: <P  &#132;&#247;           > 50 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B74C6ADB80, 16 bytes long.
 Data: <0  &#132;&#247;           > 30 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B74C6AD860, 16 bytes long.
 Data: <&#224;  &#132;&#247;           > E0 02 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B74C6AE030, 16 bytes long.
 Data: <   &#132;&#247;           > 10 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B74C6ADC20, 16 bytes long.
 Data: <p  &#132;&#247;           > 70 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B74C6ADA90, 16 bytes long.
 Data: < &#192; &#132;&#247;           > 18 C0 1A 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra