Task 38581418

Name HIF2A_A21_A08_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND7749_0
Workunit 31545941
Created 12 Dec 2025, 10:47:39 UTC
Sent 12 Dec 2025, 10:47:42 UTC
Report deadline 17 Dec 2025, 10:47:42 UTC
Received 13 Dec 2025, 4:20:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609950
Run time 3 hours 40 min 24 sec
CPU time 3 hours 21 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,440.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 475.66 MB
Peak swap size 12.56 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:40:41 (22284): wrapper (7.9.26016): starting
19:40:41 (22284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A08_0.pdb
QB_A21_A08_0.xml
QB_A21_A08_equil.pdb
QB_A21_A08.inpcrd
QB_A21_A08_input.yaml
QB_A21_A08_mdlambda.pdb
QB_A21_A08_min.pdb
QB_A21_A08_npt.pdb
QB_A21_A08.pdb
QB_A21_A08.prmtop
QB_A21_A08_sys.xml
QB_A21_A08_therm.pdb
run.bat
run.sh
19:40:42 (22284): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:40:42 (22284): 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\34\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\34\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
23:20:00 (22284): C:/Windows/system32/cmd.exe exited; CPU time 12108.515625
23:20:00 (22284): 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: 312487963 bytes.
Dumping objects ->
{3835292} normal block at 0x00000205B129D680, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x00000205B129DAE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x00000205AF5406F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835259} normal block at 0x00000205AF540530, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x00000205AF540990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835217} normal block at 0x00000205B12E91F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x00000205B11FC780, 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) : {3835203} normal block at 0x00000205AF53E0D0, 8 bytes long.
 Data: <  &#185;&#175;    > 00 00 B9 AF 05 02 00 00 
{3834577} normal block at 0x00000205B11FBCF0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x00000205AF53D310, 8 bytes long.
 Data: < &#215;R&#175;    > 20 D7 52 AF 05 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000205AF530B20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000205AF5318B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000205AF5457A0, 16 bytes long.
 Data: <&#232;iT&#175;            > E8 69 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000205AF545D90, 16 bytes long.
 Data: <&#192;iT&#175;            > C0 69 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000205AF541CA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000205AF545750, 16 bytes long.
 Data: < iT&#175;            > 98 69 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000205AF545E30, 16 bytes long.
 Data: <piT&#175;            > 70 69 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000205AF545CF0, 16 bytes long.
 Data: <HiT&#175;            > 48 69 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000205AF546650, 16 bytes long.
 Data: < iT&#175;            > 20 69 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000205AF540920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000205AF545AC0, 16 bytes long.
 Data: <h S&#175;            > 68 07 53 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000205AF540F20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000205AF546600, 16 bytes long.
 Data: <@ S&#175;            > 40 07 53 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000205AF545DE0, 16 bytes long.
 Data: <  S&#175;            > 18 07 53 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000205AF546100, 16 bytes long.
 Data: <&#240; S&#175;            > F0 06 53 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000205AF5464C0, 16 bytes long.
 Data: <&#200; S&#175;            > C8 06 53 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000205AF545700, 16 bytes long.
 Data: <&#160; S&#175;            > A0 06 53 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000205AF5465B0, 16 bytes long.
 Data: <x S&#175;            > 78 06 53 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000205AF541640, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000205AF546470, 16 bytes long.
 Data: <P S&#175;            > 50 06 53 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000205AF530650, 320 bytes long.
 Data: <pdT&#175;    @ T&#175;    > 70 64 54 AF 05 02 00 00 40 16 54 AF 05 02 00 00 
{278} normal block at 0x00000205AF546420, 16 bytes long.
 Data: < iT&#175;            > 00 69 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000205AF545CA0, 16 bytes long.
 Data: <&#216;hT&#175;            > D8 68 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000205AF5411C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000205AF545890, 16 bytes long.
 Data: <&#176;hT&#175;            > B0 68 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000205AF5410A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000205AF545C50, 16 bytes long.
 Data: <&#248;gT&#175;            > F8 67 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000205AF546380, 16 bytes long.
 Data: <&#208;gT&#175;            > D0 67 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000205AF545BB0, 16 bytes long.
 Data: <&#168;gT&#175;            > A8 67 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000205AF545840, 16 bytes long.
 Data: < gT&#175;            > 80 67 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000205AF546330, 16 bytes long.
 Data: <XgT&#175;            > 58 67 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000205AF5462E0, 16 bytes long.
 Data: <0gT&#175;            > 30 67 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000205AF5459D0, 16 bytes long.
 Data: <  T&#175;            > 00 0A 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000205AF540A00, 40 bytes long.
 Data: <&#208;YT&#175;    &#240;&#145;.&#177;    > D0 59 54 AF 05 02 00 00 F0 91 2E B1 05 02 00 00 
{264} normal block at 0x00000205AF545B60, 16 bytes long.
 Data: < gT&#175;            > 10 67 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000205AF545980, 16 bytes long.
 Data: <&#232;fT&#175;            > E8 66 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000205AF541460, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000205AF546290, 16 bytes long.
 Data: <&#192;fT&#175;            > C0 66 54 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000205AF5466C0, 992 bytes long.
 Data: < bT&#175;    ` T&#175;    > 90 62 54 AF 05 02 00 00 60 14 54 AF 05 02 00 00 
{96} normal block at 0x00000205AF541160, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000205AF53DB80, 16 bytes long.
 Data: < &#198;R&#175;            > 90 C6 52 AF 05 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000205AF52C690, 40 bytes long.
 Data: < &#219;S&#175;    ` T&#175;    > 80 DB 53 AF 05 02 00 00 60 11 54 AF 05 02 00 00 
{73} normal block at 0x00000205AF53D220, 16 bytes long.
 Data: < &#234; :&#247;           > 80 EA 1C 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000205AF53D540, 16 bytes long.
 Data: <@&#233; :&#247;           > 40 E9 1C 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000205AF53D6D0, 16 bytes long.
 Data: <&#248;W :&#247;           > F8 57 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000205AF53D680, 16 bytes long.
 Data: <&#216;W :&#247;           > D8 57 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000205AF53DF90, 16 bytes long.
 Data: <P  :&#247;           > 50 04 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000205AF53D860, 16 bytes long.
 Data: <0  :&#247;           > 30 04 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000205AF53DBD0, 16 bytes long.
 Data: <&#224;  :&#247;           > E0 02 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000205AF53D270, 16 bytes long.
 Data: <   :&#247;           > 10 04 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000205AF53DB30, 16 bytes long.
 Data: <p  :&#247;           > 70 04 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000205AF53D810, 16 bytes long.
 Data: < &#192; :&#247;           > 18 C0 17 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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