Task 38581934

Name HIF2A_A20_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND0243_0
Workunit 31546322
Created 12 Dec 2025, 17:34:04 UTC
Sent 12 Dec 2025, 17:34:06 UTC
Report deadline 17 Dec 2025, 17:34:06 UTC
Received 13 Dec 2025, 4:36:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646901
Run time 6 hours 9 min 43 sec
CPU time 6 hours 9 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,619.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.35 MB
Peak swap size 12.56 GB
Peak disk usage 3.21 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:32:12 (23392): wrapper (7.9.26016): starting
17:32:12 (23392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A37_0.pdb
QB_A20_A37_0.xml
QB_A20_A37_equil.pdb
QB_A20_A37.inpcrd
QB_A20_A37_input.yaml
QB_A20_A37_mdlambda.pdb
QB_A20_A37_min.pdb
QB_A20_A37_npt.pdb
QB_A20_A37.pdb
QB_A20_A37.prmtop
QB_A20_A37_sys.xml
QB_A20_A37_therm.pdb
run.bat
run.sh
17:32:18 (23392): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:32:18 (23392): 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\4\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\4\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
23:35:29 (23392): C:/Windows/system32/cmd.exe exited; CPU time 22183.343750
23:35:29 (23392): 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: 381221827 bytes.
Dumping objects ->
{3835433} normal block at 0x000002615F7DC7A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835422} normal block at 0x000002615D9445B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835411} normal block at 0x000002615D9449A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835400} normal block at 0x000002615D944700, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835389} normal block at 0x000002615D944770, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835358} normal block at 0x000002615F826F80, 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) : {3835345} normal block at 0x000002615D93D2D0, 8 bytes long.
 Data: <  &#231;]a   > 00 00 E7 5D 61 02 00 00 
{3833951} normal block at 0x000002615D93DCD0, 8 bytes long.
 Data: <@% _a   > 40 25 88 5F 61 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002615D930F90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002615D932200, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000002615D945F10, 16 bytes long.
 Data: <8d&#148;]a           > 38 64 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002615D946050, 16 bytes long.
 Data: < d&#148;]a           > 10 64 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002615D941200, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000002615D945DD0, 16 bytes long.
 Data: <&#232;c&#148;]a           > E8 63 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002615D945D80, 16 bytes long.
 Data: <&#192;c&#148;]a           > C0 63 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002615D945C40, 16 bytes long.
 Data: < c&#148;]a           > 98 63 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002615D946000, 16 bytes long.
 Data: <pc&#148;]a           > 70 63 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002615D944A80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000002615D945330, 16 bytes long.
 Data: <X &#147;]a           > 58 04 93 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002615D940FC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000002615D945920, 16 bytes long.
 Data: <0 &#147;]a           > 30 04 93 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002615D945AB0, 16 bytes long.
 Data: <  &#147;]a           > 08 04 93 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002615D945650, 16 bytes long.
 Data: <&#224; &#147;]a           > E0 03 93 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002615D945790, 16 bytes long.
 Data: <&#184; &#147;]a           > B8 03 93 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002615D945970, 16 bytes long.
 Data: <  &#147;]a           > 90 03 93 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002615D945BF0, 16 bytes long.
 Data: <h &#147;]a           > 68 03 93 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002615D940A80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000002615D945150, 16 bytes long.
 Data: <@ &#147;]a           > 40 03 93 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002615D930340, 320 bytes long.
 Data: <PQ&#148;]a     &#148;]a   > 50 51 94 5D 61 02 00 00 80 0A 94 5D 61 02 00 00 
{271} normal block at 0x000002615D9452E0, 16 bytes long.
 Data: <Pc&#148;]a           > 50 63 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002615D945EC0, 16 bytes long.
 Data: <(c&#148;]a           > 28 63 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002615D941320, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000002615D945560, 16 bytes long.
 Data: < c&#148;]a           > 00 63 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002615D9411A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000002615D945E70, 16 bytes long.
 Data: <Hb&#148;]a           > 48 62 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002615D9459C0, 16 bytes long.
 Data: < b&#148;]a           > 20 62 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002615D945740, 16 bytes long.
 Data: <&#248;a&#148;]a           > F8 61 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002615D9451F0, 16 bytes long.
 Data: <&#208;a&#148;]a           > D0 61 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002615D9458D0, 16 bytes long.
 Data: <&#168;a&#148;]a           > A8 61 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002615D945600, 16 bytes long.
 Data: < a&#148;]a           > 80 61 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002615D945880, 16 bytes long.
 Data: <`K&#148;]a           > 60 4B 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002615D944B60, 40 bytes long.
 Data: < X&#148;]a    o&#130;_a   > 80 58 94 5D 61 02 00 00 80 6F 82 5F 61 02 00 00 
{257} normal block at 0x000002615D9457E0, 16 bytes long.
 Data: <`a&#148;]a           > 60 61 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002615D945FB0, 16 bytes long.
 Data: <8a&#148;]a           > 38 61 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002615D9412C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000002615D945830, 16 bytes long.
 Data: < a&#148;]a           > 10 61 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002615D946110, 992 bytes long.
 Data: <0X&#148;]a   &#192; &#148;]a   > 30 58 94 5D 61 02 00 00 C0 12 94 5D 61 02 00 00 
{89} normal block at 0x000002615D940D80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002615D93DC80, 16 bytes long.
 Data: <P &#148;]a           > 50 04 94 5D 61 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002615D940450, 40 bytes long.
 Data: < &#220;&#147;]a     &#148;]a   > 80 DC 93 5D 61 02 00 00 80 0D 94 5D 61 02 00 00 
{66} normal block at 0x000002615D93D140, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 80 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002615D93CF60, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 80 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002615D93D820, 16 bytes long.
 Data: <&#248;W} &#247;           > F8 57 7D 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002615D93DA50, 16 bytes long.
 Data: <&#216;W} &#247;           > D8 57 7D 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002615D93DB90, 16 bytes long.
 Data: <P } &#247;           > 50 04 7D 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002615D93CF10, 16 bytes long.
 Data: <0 } &#247;           > 30 04 7D 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002615D93D910, 16 bytes long.
 Data: <&#224; } &#247;           > E0 02 7D 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002615D93DAF0, 16 bytes long.
 Data: <  } &#247;           > 10 04 7D 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002615D93DC30, 16 bytes long.
 Data: <p } &#247;           > 70 04 7D 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002615D93D690, 16 bytes long.
 Data: < &#192;{ &#247;           > 18 C0 7B 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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