Task 38583160

Name HIF2A_A21_A06_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND0232_0
Workunit 31547341
Created 13 Dec 2025, 21:04:43 UTC
Sent 13 Dec 2025, 21:04:48 UTC
Report deadline 18 Dec 2025, 21:04:48 UTC
Received 14 Dec 2025, 13:15:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644117
Run time 7 hours 44 min 21 sec
CPU time 7 hours 24 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 3,039.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 485.65 MB
Peak swap size 7.94 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:01:08 (24220): wrapper (7.9.26016): starting
22:01:08 (24220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06_equil.pdb
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06_mdlambda.pdb
QB_A21_A06_min.pdb
QB_A21_A06_npt.pdb
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
QB_A21_A06_therm.pdb
run.bat
run.sh
22:01:10 (24220): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:01:10 (24220): 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\30\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\30\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
06:14:26 (24220): C:/Windows/system32/cmd.exe exited; CPU time 26680.546875
06:14:26 (24220): 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: 453852545 bytes.
Dumping objects ->
{3835501} normal block at 0x00000262F841A1F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835490} normal block at 0x00000262F6774D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x00000262F6774CF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835468} normal block at 0x00000262F6774C80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x00000262F6774AC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835426} normal block at 0x00000262F8409D40, 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) : {3835413} normal block at 0x00000262F676F6D0, 8 bytes long.
 Data: <  o&#246;b   > 00 00 6F F6 62 02 00 00 
{3833953} normal block at 0x00000262F676FA40, 8 bytes long.
 Data: <&#208;&#212;u&#246;b   > D0 D4 75 F6 62 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000262F6760B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000262F6762340, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000262F6775690, 16 bytes long.
 Data: <&#168;fw&#246;b           > A8 66 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000262F67755A0, 16 bytes long.
 Data: < fw&#246;b           > 80 66 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000262F6770890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000262F6775D70, 16 bytes long.
 Data: <Xfw&#246;b           > 58 66 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000262F6775BE0, 16 bytes long.
 Data: <0fw&#246;b           > 30 66 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000262F6775F00, 16 bytes long.
 Data: < fw&#246;b           > 08 66 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000262F6775B90, 16 bytes long.
 Data: <&#224;ew&#246;b           > E0 65 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000262F6774900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000262F6775640, 16 bytes long.
 Data: <  v&#246;b           > 08 05 76 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000262F6770E30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000262F67761D0, 16 bytes long.
 Data: <&#224; v&#246;b           > E0 04 76 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000262F6775820, 16 bytes long.
 Data: <&#184; v&#246;b           > B8 04 76 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000262F6775CD0, 16 bytes long.
 Data: <  v&#246;b           > 90 04 76 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000262F6775DC0, 16 bytes long.
 Data: <h v&#246;b           > 68 04 76 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000262F6776180, 16 bytes long.
 Data: <@ v&#246;b           > 40 04 76 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000262F6775910, 16 bytes long.
 Data: <  v&#246;b           > 18 04 76 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000262F67709B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000262F6775500, 16 bytes long.
 Data: <&#240; v&#246;b           > F0 03 76 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000262F67603F0, 320 bytes long.
 Data: < Uw&#246;b   &#176;	w&#246;b   > 00 55 77 F6 62 02 00 00 B0 09 77 F6 62 02 00 00 
{272} normal block at 0x00000262F67755F0, 16 bytes long.
 Data: <&#192;ew&#246;b           > C0 65 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000262F6776130, 16 bytes long.
 Data: < ew&#246;b           > 98 65 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000262F6770F50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000262F6776270, 16 bytes long.
 Data: <pew&#246;b           > 70 65 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000262F6770CB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000262F6775550, 16 bytes long.
 Data: <&#184;dw&#246;b           > B8 64 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000262F67757D0, 16 bytes long.
 Data: < dw&#246;b           > 90 64 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000262F67756E0, 16 bytes long.
 Data: <hdw&#246;b           > 68 64 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000262F6775D20, 16 bytes long.
 Data: <@dw&#246;b           > 40 64 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000262F67762C0, 16 bytes long.
 Data: < dw&#246;b           > 18 64 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000262F6775410, 16 bytes long.
 Data: <&#240;cw&#246;b           > F0 63 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000262F67753C0, 16 bytes long.
 Data: < Hw&#246;b           > 90 48 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000262F6774890, 40 bytes long.
 Data: <&#192;Sw&#246;b   @ @&#248;b   > C0 53 77 F6 62 02 00 00 40 9D 40 F8 62 02 00 00 
{258} normal block at 0x00000262F67758C0, 16 bytes long.
 Data: <&#208;cw&#246;b           > D0 63 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000262F6775870, 16 bytes long.
 Data: <&#168;cw&#246;b           > A8 63 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000262F6770A70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000262F6776220, 16 bytes long.
 Data: < cw&#246;b           > 80 63 77 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000262F6776380, 992 bytes long.
 Data: < bw&#246;b   p w&#246;b   > 20 62 77 F6 62 02 00 00 70 0A 77 F6 62 02 00 00 
{90} normal block at 0x00000262F6770830, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000262F676F400, 16 bytes long.
 Data: < &#218;u&#246;b           > 00 DA 75 F6 62 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000262F675DA00, 40 bytes long.
 Data: < &#244;v&#246;b   0 w&#246;b   > 00 F4 76 F6 62 02 00 00 30 08 77 F6 62 02 00 00 
{67} normal block at 0x00000262F676F9A0, 16 bytes long.
 Data: < &#234;8 &#246;           > 80 EA 38 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000262F676F770, 16 bytes long.
 Data: <@&#233;8 &#246;           > 40 E9 38 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000262F676FD60, 16 bytes long.
 Data: <&#248;W5 &#246;           > F8 57 35 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000262F676FA90, 16 bytes long.
 Data: <&#216;W5 &#246;           > D8 57 35 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000262F676FCC0, 16 bytes long.
 Data: <P 5 &#246;           > 50 04 35 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000262F676F950, 16 bytes long.
 Data: <0 5 &#246;           > 30 04 35 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000262F676F4F0, 16 bytes long.
 Data: <&#224; 5 &#246;           > E0 02 35 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000262F676FE50, 16 bytes long.
 Data: <  5 &#246;           > 10 04 35 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000262F676F720, 16 bytes long.
 Data: <p 5 &#246;           > 70 04 35 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000262F676FB80, 16 bytes long.
 Data: < &#192;3 &#246;           > 18 C0 33 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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