Task 38583198

Name HIF2A_A21_A08_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND2755_0
Workunit 31547370
Created 13 Dec 2025, 22:08:36 UTC
Sent 13 Dec 2025, 22:08:40 UTC
Report deadline 18 Dec 2025, 22:08:40 UTC
Received 14 Dec 2025, 1:37:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642296
Run time 3 hours 0 min 1 sec
CPU time 2 hours 55 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,204.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.76 MB
Peak swap size 8.02 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:11:14 (26344): wrapper (7.9.26016): starting
17:11:14 (26344): 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
17:11:15 (26344): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:11:15 (26344): 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 'F:\BOINC\slots\10\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 'F:\BOINC\slots\10\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
20:12:46 (26344): C:/Windows/system32/cmd.exe exited; CPU time 10538.468750
20:12:46 (26344): 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: 255401257 bytes.
Dumping objects ->
{3835204} normal block at 0x000002AC3D188710, 48 bytes long.
 Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835193} normal block at 0x000002AC3FDC2390, 32 bytes long.
 Data: <HOME=F:\BOINC\sl> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835182} normal block at 0x000002AC3FDC2B70, 32 bytes long.
 Data: <TMP=F:\BOINC\slo> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835171} normal block at 0x000002AC3FDC38F0, 32 bytes long.
 Data: <TEMP=F:\BOINC\sl> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835160} normal block at 0x000002AC3FDC3230, 32 bytes long.
 Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C 
{3835129} normal block at 0x000002AC3D188240, 48 bytes long.
 Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835116} normal block at 0x000002AC3D17CCD0, 8 bytes long.
 Data: <  O=&#172;   > 00 00 4F 3D AC 02 00 00 
{3833959} normal block at 0x000002AC3D17C410, 8 bytes long.
 Data: < L&#221;?&#172;   > 80 4C DD 3F AC 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002AC3D1728D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002AC3D173BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002AC3D1871E0, 16 bytes long.
 Data: <   =&#172;           > 18 80 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AC3D1874B0, 16 bytes long.
 Data: <&#240;  =&#172;           > F0 7F 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AC3D183EA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002AC3D187190, 16 bytes long.
 Data: <&#200;  =&#172;           > C8 7F 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AC3D187AA0, 16 bytes long.
 Data: <&#160;  =&#172;           > A0 7F 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AC3D187140, 16 bytes long.
 Data: <x  =&#172;           > 78 7F 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AC3D1870F0, 16 bytes long.
 Data: <P  =&#172;           > 50 7F 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AC3D1885C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002AC3D187A50, 16 bytes long.
 Data: <&#184;&#254; =&#172;           > B8 FE 16 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AC3D183D20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002AC3D1879B0, 16 bytes long.
 Data: < &#254; =&#172;           > 90 FE 16 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AC3D186FB0, 16 bytes long.
 Data: <h&#254; =&#172;           > 68 FE 16 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AC3D186F10, 16 bytes long.
 Data: <@&#254; =&#172;           > 40 FE 16 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AC3D187910, 16 bytes long.
 Data: < &#254; =&#172;           > 18 FE 16 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AC3D186EC0, 16 bytes long.
 Data: <&#240;&#253; =&#172;           > F0 FD 16 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AC3D187820, 16 bytes long.
 Data: <&#200;&#253; =&#172;           > C8 FD 16 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AC3D1830C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002AC3D1870A0, 16 bytes long.
 Data: <&#160;&#253; =&#172;           > A0 FD 16 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AC3D16FDA0, 320 bytes long.
 Data: <&#160;p =&#172;   &#192;0 =&#172;   > A0 70 18 3D AC 02 00 00 C0 30 18 3D AC 02 00 00 
{275} normal block at 0x000002AC3D1873C0, 16 bytes long.
 Data: <0  =&#172;           > 30 7F 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AC3D1877D0, 16 bytes long.
 Data: <   =&#172;           > 08 7F 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AC3D183420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002AC3D186E20, 16 bytes long.
 Data: <&#224;~ =&#172;           > E0 7E 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AC3D1832A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002AC3D187B90, 16 bytes long.
 Data: <(~ =&#172;           > 28 7E 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AC3D187730, 16 bytes long.
 Data: < ~ =&#172;           > 00 7E 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AC3D187870, 16 bytes long.
 Data: <&#216;} =&#172;           > D8 7D 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AC3D187960, 16 bytes long.
 Data: <&#176;} =&#172;           > B0 7D 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AC3D187000, 16 bytes long.
 Data: < } =&#172;           > 88 7D 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AC3D1878C0, 16 bytes long.
 Data: <`} =&#172;           > 60 7D 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AC3D186DD0, 16 bytes long.
 Data: <P&#142; =&#172;           > 50 8E 16 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AC3D168E50, 40 bytes long.
 Data: <&#208;m =&#172;   @&#130; =&#172;   > D0 6D 18 3D AC 02 00 00 40 82 18 3D AC 02 00 00 
{261} normal block at 0x000002AC3D186D80, 16 bytes long.
 Data: <@} =&#172;           > 40 7D 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AC3D186D30, 16 bytes long.
 Data: < } =&#172;           > 18 7D 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AC3D183CC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002AC3D187C80, 16 bytes long.
 Data: <&#240;| =&#172;           > F0 7C 18 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002AC3D187CF0, 992 bytes long.
 Data: < | =&#172;   &#192;< =&#172;   > 80 7C 18 3D AC 02 00 00 C0 3C 18 3D AC 02 00 00 
{93} normal block at 0x000002AC3D183B40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002AC3D17C460, 16 bytes long.
 Data: <`&#255; =&#172;           > 60 FF 16 3D AC 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002AC3D16FF60, 40 bytes long.
 Data: <`&#196; =&#172;   @; =&#172;   > 60 C4 17 3D AC 02 00 00 40 3B 18 3D AC 02 00 00 
{70} normal block at 0x000002AC3D17C3C0, 16 bytes long.
 Data: < &#234;Y&#158;&#247;           > 80 EA 59 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AC3D17C730, 16 bytes long.
 Data: <@&#233;Y&#158;&#247;           > 40 E9 59 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AC3D17D130, 16 bytes long.
 Data: <&#248;WV&#158;&#247;           > F8 57 56 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AC3D17C780, 16 bytes long.
 Data: <&#216;WV&#158;&#247;           > D8 57 56 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AC3D17C960, 16 bytes long.
 Data: <P V&#158;&#247;           > 50 04 56 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AC3D17CD20, 16 bytes long.
 Data: <0 V&#158;&#247;           > 30 04 56 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AC3D17C6E0, 16 bytes long.
 Data: <&#224; V&#158;&#247;           > E0 02 56 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AC3D17CFA0, 16 bytes long.
 Data: <  V&#158;&#247;           > 10 04 56 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AC3D17CAA0, 16 bytes long.
 Data: <p V&#158;&#247;           > 70 04 56 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AC3D17CBE0, 16 bytes long.
 Data: < &#192;T&#158;&#247;           > 18 C0 54 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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