Task 38582042

Name HIF2A_A36_A09_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND4301_0
Workunit 31546413
Created 12 Dec 2025, 19:44:35 UTC
Sent 12 Dec 2025, 19:44:46 UTC
Report deadline 17 Dec 2025, 19:44:46 UTC
Received 12 Dec 2025, 22:29:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642459
Run time 2 hours 44 min 48 sec
CPU time 3 hours 3 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,327.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 543.22 MB
Peak swap size 18.98 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:46:54 (9352): wrapper (7.9.26016): starting
02:46:54 (9352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A09_0.pdb
QB_A36_A09_0.xml
QB_A36_A09_equil.pdb
QB_A36_A09.inpcrd
QB_A36_A09_input.yaml
QB_A36_A09_mdlambda.pdb
QB_A36_A09_min.pdb
QB_A36_A09_npt.pdb
QB_A36_A09.pdb
QB_A36_A09.prmtop
QB_A36_A09_sys.xml
QB_A36_A09_therm.pdb
run.bat
run.sh
02:46:56 (9352): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:46:56 (9352): 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\1\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\1\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
05:28:54 (9352): C:/Windows/system32/cmd.exe exited; CPU time 10993.625000
05:28:54 (9352): 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: 130629075 bytes.
Dumping objects ->
{3835316} normal block at 0x00000121DE32A100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x00000121DE32A410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x00000121DE329BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x00000121DE3298B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x00000121DE32A5D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x00000121DE3654A0, 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) : {3835228} normal block at 0x00000121DC4B1610, 8 bytes long.
 Data: <  A&#220;!   > 00 00 41 DC 21 01 00 00 
{3833957} normal block at 0x00000121DC4B1750, 8 bytes long.
 Data: <P&#235;X&#220;!   > 50 EB 58 DC 21 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000121DC4B1CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000121DC49AEA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000121DC4A7950, 16 bytes long.
 Data: <80K&#220;!           > 38 30 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000121DC4A78B0, 16 bytes long.
 Data: < 0K&#220;!           > 10 30 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000121DC4AC570, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000121DC4A76D0, 16 bytes long.
 Data: <&#232;/K&#220;!           > E8 2F 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000121DC4A7630, 16 bytes long.
 Data: <&#192;/K&#220;!           > C0 2F 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000121DC4A74F0, 16 bytes long.
 Data: < /K&#220;!           > 98 2F 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000121DC4A74A0, 16 bytes long.
 Data: <p/K&#220;!           > 70 2F 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000121DC4AD810, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000121DC4A7400, 16 bytes long.
 Data: <&#248;&#206;I&#220;!           > F8 CE 49 DC 21 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000121DC4ABF70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000121DC4A73B0, 16 bytes long.
 Data: <&#208;&#206;I&#220;!           > D0 CE 49 DC 21 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000121DC4A7860, 16 bytes long.
 Data: <&#168;&#206;I&#220;!           > A8 CE 49 DC 21 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000121DC4A7360, 16 bytes long.
 Data: < &#206;I&#220;!           > 80 CE 49 DC 21 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000121DC4A7270, 16 bytes long.
 Data: <X&#206;I&#220;!           > 58 CE 49 DC 21 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000121DC4B1110, 16 bytes long.
 Data: <0&#206;I&#220;!           > 30 CE 49 DC 21 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000121DC4B1700, 16 bytes long.
 Data: < &#206;I&#220;!           > 08 CE 49 DC 21 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000121DC4AC210, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000121DC4B16B0, 16 bytes long.
 Data: <&#224;&#205;I&#220;!           > E0 CD 49 DC 21 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000121DC49CDE0, 320 bytes long.
 Data: <&#176; K&#220;!    &#194;J&#220;!   > B0 16 4B DC 21 01 00 00 10 C2 4A DC 21 01 00 00 
{274} normal block at 0x00000121DC4B1430, 16 bytes long.
 Data: <P/K&#220;!           > 50 2F 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000121DC4B1520, 16 bytes long.
 Data: <(/K&#220;!           > 28 2F 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000121DC4ABFD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000121DC4B13E0, 16 bytes long.
 Data: < /K&#220;!           > 00 2F 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000121DC4AC4B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000121DC4B1200, 16 bytes long.
 Data: <H.K&#220;!           > 48 2E 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000121DC4B1340, 16 bytes long.
 Data: < .K&#220;!           > 20 2E 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000121DC4B17A0, 16 bytes long.
 Data: <&#248;-K&#220;!           > F8 2D 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000121DC4B1570, 16 bytes long.
 Data: <&#208;-K&#220;!           > D0 2D 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000121DC4B11B0, 16 bytes long.
 Data: <&#168;-K&#220;!           > A8 2D 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000121DC4B1480, 16 bytes long.
 Data: < -K&#220;!           > 80 2D 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000121DC4B1660, 16 bytes long.
 Data: <&#192;&#221;J&#220;!           > C0 DD 4A DC 21 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000121DC4ADDC0, 40 bytes long.
 Data: <` K&#220;!   &#160;T6&#222;!   > 60 16 4B DC 21 01 00 00 A0 54 36 DE 21 01 00 00 
{260} normal block at 0x00000121DC4B17F0, 16 bytes long.
 Data: <`-K&#220;!           > 60 2D 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000121DC4B12A0, 16 bytes long.
 Data: <8-K&#220;!           > 38 2D 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000121DC4ABDF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000121DC4B14D0, 16 bytes long.
 Data: < -K&#220;!           > 10 2D 4B DC 21 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000121DC4B2D10, 992 bytes long.
 Data: <&#208; K&#220;!   &#240;&#189;J&#220;!   > D0 14 4B DC 21 01 00 00 F0 BD 4A DC 21 01 00 00 
{92} normal block at 0x00000121DC4AC3F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000121DC4A7090, 16 bytes long.
 Data: <&#192;&#214;J&#220;!           > C0 D6 4A DC 21 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000121DC4AD6C0, 40 bytes long.
 Data: < pJ&#220;!   &#240;&#195;J&#220;!   > 90 70 4A DC 21 01 00 00 F0 C3 4A DC 21 01 00 00 
{69} normal block at 0x00000121DC4A77C0, 16 bytes long.
 Data: < &#234;] &#246;           > 80 EA 5D 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000121DC4A7900, 16 bytes long.
 Data: <@&#233;] &#246;           > 40 E9 5D 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000121DC4A6EB0, 16 bytes long.
 Data: <&#248;WZ &#246;           > F8 57 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000121DC4A6CD0, 16 bytes long.
 Data: <&#216;WZ &#246;           > D8 57 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000121DC4A7450, 16 bytes long.
 Data: <P Z &#246;           > 50 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000121DC4A7130, 16 bytes long.
 Data: <0 Z &#246;           > 30 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000121DC4A6FF0, 16 bytes long.
 Data: <&#224; Z &#246;           > E0 02 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000121DC4A6F50, 16 bytes long.
 Data: <  Z &#246;           > 10 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000121DC4A6C80, 16 bytes long.
 Data: <p Z &#246;           > 70 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000121DC4A7AE0, 16 bytes long.
 Data: < &#192;X &#246;           > 18 C0 58 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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