Task 38582581

Name HIF2A_A40_A15_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND9779_0
Workunit 31546876
Created 13 Dec 2025, 7:38:26 UTC
Sent 13 Dec 2025, 7:38:29 UTC
Report deadline 18 Dec 2025, 7:38:29 UTC
Received 14 Dec 2025, 17:17:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 457130
Run time 4 hours 55 min 21 sec
CPU time 4 hours 53 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,333.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 453.55 MB
Peak swap size 9.46 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:20:24 (7112): wrapper (7.9.26016): starting
12:20:24 (7112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A15_0.pdb
QB_A40_A15_0.xml
QB_A40_A15_equil.pdb
QB_A40_A15.inpcrd
QB_A40_A15_input.yaml
QB_A40_A15_mdlambda.pdb
QB_A40_A15_min.pdb
QB_A40_A15_npt.pdb
QB_A40_A15.pdb
QB_A40_A15.prmtop
QB_A40_A15_sys.xml
QB_A40_A15_therm.pdb
run.bat
run.sh
12:20:25 (7112): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:20:25 (7112): 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:\BOINC7.6data\slots\15\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:\BOINC7.6data\slots\15\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
17:14:43 (7112): C:/Windows/system32/cmd.exe exited; CPU time 17637.484375
17:14:43 (7112): 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: 266196365 bytes.
Dumping objects ->
{3835315} normal block at 0x0000022EA5BC1560, 48 bytes long.
 Data: <PATH=C:\BOINC7.6> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 
{3835304} normal block at 0x0000022EA5D03BC0, 32 bytes long.
 Data: <HOME=C:\BOINC7.6> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 
{3835293} normal block at 0x0000022EA5D038C0, 32 bytes long.
 Data: <TMP=C:\BOINC7.6d> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 64 
{3835282} normal block at 0x0000022EA5D04040, 32 bytes long.
 Data: <TEMP=C:\BOINC7.6> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 
{3835271} normal block at 0x0000022EA5D04760, 32 bytes long.
 Data: <TMPDIR=C:\BOINC7> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 37 
{3835240} normal block at 0x0000022EA5BC0B50, 48 bytes long.
 Data: <PATH=C:\BOINC7.6> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 
{3835229} normal block at 0x0000022EA40F9610, 180 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) : {3835226} normal block at 0x0000022EA40C7890, 8 bytes long.
 Data: <   &#164;.   > 00 00 0A A4 2E 02 00 00 
{3834584} normal block at 0x0000022EA40F9160, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000022EA40C8240, 8 bytes long.
 Data: <0 &#209;&#165;.   > 30 14 D1 A5 2E 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000022EA40D2640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022EA40BA590, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000022EA40D3D10, 16 bytes long.
 Data: <8G &#164;.           > 38 47 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022EA40D4300, 16 bytes long.
 Data: < G &#164;.           > 10 47 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022EA40CE530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000022EA40D42B0, 16 bytes long.
 Data: <&#232;F &#164;.           > E8 46 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022EA40D4120, 16 bytes long.
 Data: <&#192;F &#164;.           > C0 46 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022EA40D4260, 16 bytes long.
 Data: < F &#164;.           > 98 46 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022EA40D3770, 16 bytes long.
 Data: <pF &#164;.           > 70 46 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022EA40CC550, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000022EA40D40D0, 16 bytes long.
 Data: <x^ &#164;.           > 78 5E 0B A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022EA40CDF90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000022EA40D3B80, 16 bytes long.
 Data: <P^ &#164;.           > 50 5E 0B A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022EA40D3680, 16 bytes long.
 Data: <(^ &#164;.           > 28 5E 0B A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022EA40D3F90, 16 bytes long.
 Data: < ^ &#164;.           > 00 5E 0B A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022EA40D4210, 16 bytes long.
 Data: <&#216;] &#164;.           > D8 5D 0B A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022EA40D4080, 16 bytes long.
 Data: <&#176;] &#164;.           > B0 5D 0B A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022EA40D41C0, 16 bytes long.
 Data: < ] &#164;.           > 88 5D 0B A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022EA40CDF30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000022EA40D34F0, 16 bytes long.
 Data: <`] &#164;.           > 60 5D 0B A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022EA40B5D60, 320 bytes long.
 Data: <&#240;4 &#164;.   0&#223; &#164;.   > F0 34 0D A4 2E 02 00 00 30 DF 0C A4 2E 02 00 00 
{273} normal block at 0x0000022EA40D3450, 16 bytes long.
 Data: <PF &#164;.           > 50 46 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022EA40D34A0, 16 bytes long.
 Data: <(F &#164;.           > 28 46 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022EA40CE290, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000022EA40D3DB0, 16 bytes long.
 Data: < F &#164;.           > 00 46 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022EA40CE410, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000022EA40D3C20, 16 bytes long.
 Data: <HE &#164;.           > 48 45 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022EA40D3B30, 16 bytes long.
 Data: < E &#164;.           > 20 45 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022EA40D3810, 16 bytes long.
 Data: <&#248;D &#164;.           > F8 44 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022EA40D3720, 16 bytes long.
 Data: <&#208;D &#164;.           > D0 44 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022EA40D39A0, 16 bytes long.
 Data: <&#168;D &#164;.           > A8 44 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022EA40D3540, 16 bytes long.
 Data: < D &#164;.           > 80 44 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022EA40D3630, 16 bytes long.
 Data: <&#176;&#194; &#164;.           > B0 C2 0C A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022EA40CC2B0, 40 bytes long.
 Data: <06 &#164;.   P &#188;&#165;.   > 30 36 0D A4 2E 02 00 00 50 0B BC A5 2E 02 00 00 
{259} normal block at 0x0000022EA40D36D0, 16 bytes long.
 Data: <`D &#164;.           > 60 44 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022EA40D3EF0, 16 bytes long.
 Data: <8D &#164;.           > 38 44 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022EA40CDE70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000022EA40D3E50, 16 bytes long.
 Data: < D &#164;.           > 10 44 0D A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022EA40D4410, 992 bytes long.
 Data: <P> &#164;.   p&#222; &#164;.   > 50 3E 0D A4 2E 02 00 00 70 DE 0C A4 2E 02 00 00 
{91} normal block at 0x0000022EA40CE1D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000022EA40C7DE0, 16 bytes long.
 Data: <0&#198; &#164;.           > 30 C6 0C A4 2E 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000022EA40CC630, 40 bytes long.
 Data: <&#224;} &#164;.   &#208;&#225; &#164;.   > E0 7D 0C A4 2E 02 00 00 D0 E1 0C A4 2E 02 00 00 
{68} normal block at 0x0000022EA40C7D40, 16 bytes long.
 Data: < &#234;&#135;&#147;&#246;           > 80 EA 87 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022EA40C7CF0, 16 bytes long.
 Data: <@&#233;&#135;&#147;&#246;           > 40 E9 87 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022EA40C7C50, 16 bytes long.
 Data: <&#248;W&#132;&#147;&#246;           > F8 57 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022EA40C7C00, 16 bytes long.
 Data: <&#216;W&#132;&#147;&#246;           > D8 57 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022EA40C7BB0, 16 bytes long.
 Data: <P &#132;&#147;&#246;           > 50 04 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022EA40C82E0, 16 bytes long.
 Data: <0 &#132;&#147;&#246;           > 30 04 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022EA40C7FC0, 16 bytes long.
 Data: <&#224; &#132;&#147;&#246;           > E0 02 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022EA40C8380, 16 bytes long.
 Data: <  &#132;&#147;&#246;           > 10 04 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022EA40C77A0, 16 bytes long.
 Data: <p &#132;&#147;&#246;           > 70 04 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022EA40C8150, 16 bytes long.
 Data: < &#192;&#130;&#147;&#246;           > 18 C0 82 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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