Task 38583222

Name HIF2A_A34_A01_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND0627_1
Workunit 31546568
Created 13 Dec 2025, 22:46:04 UTC
Sent 13 Dec 2025, 22:46:09 UTC
Report deadline 18 Dec 2025, 22:46:09 UTC
Received 14 Dec 2025, 1:55:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 3 hours 0 min 27 sec
CPU time 3 hours 0 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.43 MB
Peak swap size 12.56 GB
Peak disk usage 3.48 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:47:54 (18068): wrapper (7.9.26016): starting
23:47:54 (18068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A01_0.pdb
QB_A34_A01_0.xml
QB_A34_A01_equil.pdb
QB_A34_A01.inpcrd
QB_A34_A01_input.yaml
QB_A34_A01_mdlambda.pdb
QB_A34_A01_min.pdb
QB_A34_A01_npt.pdb
QB_A34_A01.pdb
QB_A34_A01.prmtop
QB_A34_A01_sys.xml
QB_A34_A01_therm.pdb
run.bat
run.sh
23:47:56 (18068): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:47:56 (18068): 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\34\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\34\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
02:54:18 (18068): C:/Windows/system32/cmd.exe exited; CPU time 10827.765625
02:54:18 (18068): 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: 185540305 bytes.
Dumping objects ->
{3835241} normal block at 0x00000272C8820F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x00000272C8821480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x00000272C88213A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835208} normal block at 0x00000272C8820BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x00000272C8820FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835166} normal block at 0x00000272C88FB6C0, 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) : {3835152} normal block at 0x00000272C6D07170, 8 bytes long.
 Data: <  &#202;&#198;r   > 00 00 CA C6 72 02 00 00 
{3833957} normal block at 0x00000272C6D06FE0, 8 bytes long.
 Data: <&#240;&#234;&#130;&#200;r   > F0 EA 82 C8 72 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000272C6D115C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000272C6D12500, 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 0x00000272C6D13500, 16 bytes long.
 Data: <&#232;<&#209;&#198;r           > E8 3C D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000272C6D134B0, 16 bytes long.
 Data: <&#192;<&#209;&#198;r           > C0 3C D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000272C6D0D170, 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 0x00000272C6D13140, 16 bytes long.
 Data: < <&#209;&#198;r           > 98 3C D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000272C6D13410, 16 bytes long.
 Data: <p<&#209;&#198;r           > 70 3C D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000272C6D12AB0, 16 bytes long.
 Data: <H<&#209;&#198;r           > 48 3C D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000272C6D12920, 16 bytes long.
 Data: < <&#209;&#198;r           > 20 3C D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000272C6D0BA50, 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 0x00000272C6D130A0, 16 bytes long.
 Data: < $&#209;&#198;r           > 98 24 D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000272C6D0DDD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000272C6D13230, 16 bytes long.
 Data: <p$&#209;&#198;r           > 70 24 D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000272C6D12880, 16 bytes long.
 Data: <H$&#209;&#198;r           > 48 24 D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000272C6D13050, 16 bytes long.
 Data: < $&#209;&#198;r           > 20 24 D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000272C6D133C0, 16 bytes long.
 Data: <&#248;#&#209;&#198;r           > F8 23 D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000272C6D12EC0, 16 bytes long.
 Data: <&#208;#&#209;&#198;r           > D0 23 D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000272C6D13320, 16 bytes long.
 Data: <&#168;#&#209;&#198;r           > A8 23 D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000272C6D0D4D0, 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 0x00000272C6D12D30, 16 bytes long.
 Data: < #&#209;&#198;r           > 80 23 D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000272C6D12380, 320 bytes long.
 Data: <0-&#209;&#198;r   &#208;&#212;&#208;&#198;r   > 30 2D D1 C6 72 02 00 00 D0 D4 D0 C6 72 02 00 00 
{274} normal block at 0x00000272C6D12CE0, 16 bytes long.
 Data: < <&#209;&#198;r           > 00 3C D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000272C6D12C40, 16 bytes long.
 Data: <&#216;;&#209;&#198;r           > D8 3B D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000272C6D0D6B0, 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 0x00000272C6D127E0, 16 bytes long.
 Data: <&#176;;&#209;&#198;r           > B0 3B D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000272C6D0D830, 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 0x00000272C6D12E70, 16 bytes long.
 Data: <&#248;:&#209;&#198;r           > F8 3A D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000272C6D13460, 16 bytes long.
 Data: <&#208;:&#209;&#198;r           > D0 3A D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000272C6D131E0, 16 bytes long.
 Data: <&#168;:&#209;&#198;r           > A8 3A D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000272C6D12DD0, 16 bytes long.
 Data: < :&#209;&#198;r           > 80 3A D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000272C6D12790, 16 bytes long.
 Data: <X:&#209;&#198;r           > 58 3A D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000272C6D12FB0, 16 bytes long.
 Data: <0:&#209;&#198;r           > 30 3A D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000272C6D13280, 16 bytes long.
 Data: < &#184;&#208;&#198;r           > 90 B8 D0 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000272C6D0B890, 40 bytes long.
 Data: < 2&#209;&#198;r   &#192;&#182; &#200;r   > 80 32 D1 C6 72 02 00 00 C0 B6 8F C8 72 02 00 00 
{260} normal block at 0x00000272C6D13190, 16 bytes long.
 Data: < :&#209;&#198;r           > 10 3A D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000272C6D12830, 16 bytes long.
 Data: <&#232;9&#209;&#198;r           > E8 39 D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000272C6D0D950, 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 0x00000272C6D12F60, 16 bytes long.
 Data: <&#192;9&#209;&#198;r           > C0 39 D1 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000272C6D139C0, 992 bytes long.
 Data: <`/&#209;&#198;r   P&#217;&#208;&#198;r   > 60 2F D1 C6 72 02 00 00 50 D9 D0 C6 72 02 00 00 
{92} normal block at 0x00000272C6D0D410, 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 0x00000272C6D06B80, 16 bytes long.
 Data: < &#184;&#208;&#198;r           > 20 B8 D0 C6 72 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000272C6D0B820, 40 bytes long.
 Data: < k&#208;&#198;r    &#212;&#208;&#198;r   > 80 6B D0 C6 72 02 00 00 10 D4 D0 C6 72 02 00 00 
{69} normal block at 0x00000272C6D072B0, 16 bytes long.
 Data: < &#234;\&#248;&#246;           > 80 EA 5C F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000272C6D074E0, 16 bytes long.
 Data: <@&#233;\&#248;&#246;           > 40 E9 5C F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000272C6D06A40, 16 bytes long.
 Data: <&#248;WY&#248;&#246;           > F8 57 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000272C6D06C20, 16 bytes long.
 Data: <&#216;WY&#248;&#246;           > D8 57 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000272C6D07260, 16 bytes long.
 Data: <P Y&#248;&#246;           > 50 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000272C6D075D0, 16 bytes long.
 Data: <0 Y&#248;&#246;           > 30 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000272C6D07670, 16 bytes long.
 Data: <&#224; Y&#248;&#246;           > E0 02 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000272C6D070D0, 16 bytes long.
 Data: <  Y&#248;&#246;           > 10 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000272C6D06860, 16 bytes long.
 Data: <p Y&#248;&#246;           > 70 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000272C6D06810, 16 bytes long.
 Data: < &#192;W&#248;&#246;           > 18 C0 57 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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