Task 38583474

Name HIF2A_A27_A22_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND9586_0
Workunit 31547602
Created 14 Dec 2025, 6:17:49 UTC
Sent 14 Dec 2025, 6:17:54 UTC
Report deadline 19 Dec 2025, 6:17:54 UTC
Received 14 Dec 2025, 8:55:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 198644
Run time 2 hours 37 min 24 sec
CPU time 2 hours 46 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,610.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.22 MB
Peak swap size 12.59 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:19:21 (8100): wrapper (7.9.26016): starting
22:19:21 (8100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22_equil.pdb
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22_mdlambda.pdb
QB_A27_A22_min.pdb
QB_A27_A22_npt.pdb
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
QB_A27_A22_therm.pdb
run.bat
run.sh
22:19:22 (8100): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:19:22 (8100): 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\2\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\2\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
00:54:12 (8100): C:/Windows/system32/cmd.exe exited; CPU time 9981.906250
00:54:12 (8100): 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: 102825297 bytes.
Dumping objects ->
{3835304} normal block at 0x00000214C84A6E30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x00000214C84A6DC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x00000214C84A6AB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835271} normal block at 0x00000214C84A6D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x00000214C84A6340, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835229} normal block at 0x00000214C83BB0C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000214C841CAC0, 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) : {3835215} normal block at 0x00000214C67F67C0, 8 bytes long.
 Data: <  w&#198;    > 00 00 77 C6 14 02 00 00 
{3834564} normal block at 0x00000214C841D3B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000214C67F6D60, 8 bytes long.
 Data: <`pJ&#200;    > 60 70 4A C8 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000214C6800E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000214C67EA990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000214C6802CA0, 16 bytes long.
 Data: <84 &#198;            > 38 34 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000214C6802890, 16 bytes long.
 Data: < 4 &#198;            > 10 34 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000214C67FD750, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000214C6802840, 16 bytes long.
 Data: <&#232;3 &#198;            > E8 33 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000214C68026B0, 16 bytes long.
 Data: <&#192;3 &#198;            > C0 33 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000214C6801E40, 16 bytes long.
 Data: < 3 &#198;            > 98 33 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000214C6802980, 16 bytes long.
 Data: <p3 &#198;            > 70 33 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000214C67FAFB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000214C6802520, 16 bytes long.
 Data: <&#232;&#193; &#198;            > E8 C1 7F C6 14 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000214C67FDF30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000214C6802930, 16 bytes long.
 Data: <&#192;&#193; &#198;            > C0 C1 7F C6 14 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000214C6802250, 16 bytes long.
 Data: < &#193; &#198;            > 98 C1 7F C6 14 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000214C6802200, 16 bytes long.
 Data: <p&#193; &#198;            > 70 C1 7F C6 14 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000214C68021B0, 16 bytes long.
 Data: <H&#193; &#198;            > 48 C1 7F C6 14 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000214C6802AC0, 16 bytes long.
 Data: < &#193; &#198;            > 20 C1 7F C6 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000214C6801D50, 16 bytes long.
 Data: <&#248;&#192; &#198;            > F8 C0 7F C6 14 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000214C67FD810, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000214C6802A70, 16 bytes long.
 Data: <&#208;&#192; &#198;            > D0 C0 7F C6 14 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000214C67FC0D0, 320 bytes long.
 Data: <p* &#198;     &#216; &#198;    > 70 2A 80 C6 14 02 00 00 10 D8 7F C6 14 02 00 00 
{269} normal block at 0x00000214C68024D0, 16 bytes long.
 Data: <P3 &#198;            > 50 33 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000214C68027F0, 16 bytes long.
 Data: <(3 &#198;            > 28 33 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000214C67FDD50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000214C68020C0, 16 bytes long.
 Data: < 3 &#198;            > 00 33 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000214C67FD3F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000214C6802390, 16 bytes long.
 Data: <H2 &#198;            > 48 32 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000214C6802C00, 16 bytes long.
 Data: < 2 &#198;            > 20 32 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000214C6802570, 16 bytes long.
 Data: <&#248;1 &#198;            > F8 31 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000214C6802070, 16 bytes long.
 Data: <&#208;1 &#198;            > D0 31 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000214C6802020, 16 bytes long.
 Data: <&#168;1 &#198;            > A8 31 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000214C68022F0, 16 bytes long.
 Data: < 1 &#198;            > 80 31 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000214C6802340, 16 bytes long.
 Data: < &#176; &#198;            > 20 B0 7F C6 14 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000214C67FB020, 40 bytes long.
 Data: <@# &#198;    &#192;&#176;;&#200;    > 40 23 80 C6 14 02 00 00 C0 B0 3B C8 14 02 00 00 
{255} normal block at 0x00000214C6801F80, 16 bytes long.
 Data: <`1 &#198;            > 60 31 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000214C6802160, 16 bytes long.
 Data: <81 &#198;            > 38 31 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000214C67FD930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000214C6802480, 16 bytes long.
 Data: < 1 &#198;            > 10 31 80 C6 14 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000214C6803110, 992 bytes long.
 Data: < $ &#198;    0&#217; &#198;    > 80 24 80 C6 14 02 00 00 30 D9 7F C6 14 02 00 00 
{87} normal block at 0x00000214C67FDCF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000214C67F6A90, 16 bytes long.
 Data: <&#176;&#182; &#198;            > B0 B6 7F C6 14 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000214C67FB6B0, 40 bytes long.
 Data: < j &#198;    &#240;&#220; &#198;    > 90 6A 7F C6 14 02 00 00 F0 DC 7F C6 14 02 00 00 
{64} normal block at 0x00000214C67F7030, 16 bytes long.
 Data: < &#234;&#190;&#243;&#247;           > 80 EA BE F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000214C67F6900, 16 bytes long.
 Data: <@&#233;&#190;&#243;&#247;           > 40 E9 BE F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000214C67F6F90, 16 bytes long.
 Data: <&#248;W&#187;&#243;&#247;           > F8 57 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000214C67F64F0, 16 bytes long.
 Data: <&#216;W&#187;&#243;&#247;           > D8 57 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000214C67F6B30, 16 bytes long.
 Data: <P &#187;&#243;&#247;           > 50 04 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000214C67F68B0, 16 bytes long.
 Data: <0 &#187;&#243;&#247;           > 30 04 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000214C67F6F40, 16 bytes long.
 Data: <&#224; &#187;&#243;&#247;           > E0 02 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000214C67F64A0, 16 bytes long.
 Data: <  &#187;&#243;&#247;           > 10 04 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000214C67F6AE0, 16 bytes long.
 Data: <p &#187;&#243;&#247;           > 70 04 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000214C67F6CC0, 16 bytes long.
 Data: < &#192;&#185;&#243;&#247;           > 18 C0 B9 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra