Task 38582123

Name HIF2A_A16_A02_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND0188_0
Workunit 31546486
Created 12 Dec 2025, 21:26:40 UTC
Sent 12 Dec 2025, 21:26:41 UTC
Report deadline 17 Dec 2025, 21:26:41 UTC
Received 13 Dec 2025, 2:10:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609605
Run time 4 hours 36 min 25 sec
CPU time 4 hours 36 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,683.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 499.42 MB
Peak swap size 5.00 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:28:22 (40264): wrapper (7.9.26016): starting
15:28:22 (40264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A02_0.pdb
QB_A16_A02_0.xml
QB_A16_A02_equil.pdb
QB_A16_A02.inpcrd
QB_A16_A02_input.yaml
QB_A16_A02_mdlambda.pdb
QB_A16_A02_min.pdb
QB_A16_A02_npt.pdb
QB_A16_A02.pdb
QB_A16_A02.prmtop
QB_A16_A02_sys.xml
QB_A16_A02_therm.pdb
run.bat
run.sh
15:28:23 (40264): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:28:23 (40264): 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 'D:\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 'D:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
20:10:11 (40264): C:/Windows/system32/cmd.exe exited; CPU time 16585.796875
20:10:11 (40264): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 319837413 bytes.
Dumping objects ->
{3835521} normal block at 0x0000018D48695210, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835510} normal block at 0x0000018D4A257C50, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835499} normal block at 0x0000018D4A257890, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835488} normal block at 0x0000018D4A257650, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835477} normal block at 0x0000018D4A257B90, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835446} normal block at 0x0000018D48694E20, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835433} normal block at 0x0000018D4868E3A0, 8 bytes long.
 Data: <  &#245;I    > 00 00 F5 49 8D 01 00 00 
{3833963} normal block at 0x0000018D4868DEA0, 8 bytes long.
 Data: < &#218;gH    > 90 DA 67 48 8D 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000018D48681100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018D48682A20, 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 0x0000018D48696360, 16 bytes long.
 Data: < miH            > 88 6D 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018D48696310, 16 bytes long.
 Data: <`miH            > 60 6D 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018D4868FEE0, 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 0x0000018D48695B40, 16 bytes long.
 Data: <8miH            > 38 6D 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018D48695EB0, 16 bytes long.
 Data: < miH            > 10 6D 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018D48696680, 16 bytes long.
 Data: <&#232;liH            > E8 6C 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018D48695AF0, 16 bytes long.
 Data: <&#192;liH            > C0 6C 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018D48695280, 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 0x0000018D48696180, 16 bytes long.
 Data: <&#232;&#245;gH            > E8 F5 67 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018D48690660, 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 0x0000018D48696590, 16 bytes long.
 Data: <&#192;&#245;gH            > C0 F5 67 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018D48695DC0, 16 bytes long.
 Data: < &#245;gH            > 98 F5 67 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018D48696810, 16 bytes long.
 Data: <p&#245;gH            > 70 F5 67 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018D48696450, 16 bytes long.
 Data: <H&#245;gH            > 48 F5 67 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018D486962C0, 16 bytes long.
 Data: < &#245;gH            > 20 F5 67 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018D48696040, 16 bytes long.
 Data: <&#248;&#244;gH            > F8 F4 67 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018D48690360, 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 0x0000018D48695C30, 16 bytes long.
 Data: <&#208;&#244;gH            > D0 F4 67 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018D4867F4D0, 320 bytes long.
 Data: <0\iH    ` iH    > 30 5C 69 48 8D 01 00 00 60 03 69 48 8D 01 00 00 
{277} normal block at 0x0000018D48696540, 16 bytes long.
 Data: <&#160;liH            > A0 6C 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018D48696270, 16 bytes long.
 Data: <xliH            > 78 6C 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018D4868FD60, 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 0x0000018D48695BE0, 16 bytes long.
 Data: <PliH            > 50 6C 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018D4868FDC0, 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 0x0000018D486963B0, 16 bytes long.
 Data: < kiH            > 98 6B 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018D486969F0, 16 bytes long.
 Data: <pkiH            > 70 6B 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018D48696860, 16 bytes long.
 Data: <HkiH            > 48 6B 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018D48695F50, 16 bytes long.
 Data: < kiH            > 20 6B 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018D486967C0, 16 bytes long.
 Data: <&#248;jiH            > F8 6A 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018D48695F00, 16 bytes long.
 Data: <&#208;jiH            > D0 6A 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018D48696090, 16 bytes long.
 Data: <&#224;OiH            > E0 4F 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018D48694FE0, 40 bytes long.
 Data: < `iH     NiH    > 90 60 69 48 8D 01 00 00 20 4E 69 48 8D 01 00 00 
{263} normal block at 0x0000018D48696130, 16 bytes long.
 Data: <&#176;jiH            > B0 6A 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018D48696400, 16 bytes long.
 Data: < jiH            > 88 6A 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018D4868FB80, 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 0x0000018D486964F0, 16 bytes long.
 Data: <`jiH            > 60 6A 69 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018D48696A60, 992 bytes long.
 Data: <&#240;diH     &#251;hH    > F0 64 69 48 8D 01 00 00 80 FB 68 48 8D 01 00 00 
{95} normal block at 0x0000018D486900C0, 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 0x0000018D4868E030, 16 bytes long.
 Data: <&#176; hH            > B0 06 68 48 8D 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000018D486806B0, 40 bytes long.
 Data: <0&#224;hH    &#192; iH    > 30 E0 68 48 8D 01 00 00 C0 00 69 48 8D 01 00 00 
{72} normal block at 0x0000018D4868DAE0, 16 bytes long.
 Data: < &#234;&#165;&#170;&#246;           > 80 EA A5 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018D4868D680, 16 bytes long.
 Data: <@&#233;&#165;&#170;&#246;           > 40 E9 A5 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018D4868DA90, 16 bytes long.
 Data: <&#248;W&#162;&#170;&#246;           > F8 57 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018D4868DE50, 16 bytes long.
 Data: <&#216;W&#162;&#170;&#246;           > D8 57 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018D4868E4E0, 16 bytes long.
 Data: <P &#162;&#170;&#246;           > 50 04 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018D4868E350, 16 bytes long.
 Data: <0 &#162;&#170;&#246;           > 30 04 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018D4868DA40, 16 bytes long.
 Data: <&#224; &#162;&#170;&#246;           > E0 02 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018D4868E2B0, 16 bytes long.
 Data: <  &#162;&#170;&#246;           > 10 04 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018D4868D9F0, 16 bytes long.
 Data: <p &#162;&#170;&#246;           > 70 04 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018D4868DC70, 16 bytes long.
 Data: < &#192;&#160;&#170;&#246;           > 18 C0 A0 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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