Task 38582548

Name HIF2A_A32_A23_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND6515_0
Workunit 31546852
Created 13 Dec 2025, 7:06:48 UTC
Sent 13 Dec 2025, 7:06:53 UTC
Report deadline 18 Dec 2025, 7:06:53 UTC
Received 13 Dec 2025, 14:54:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627984
Run time 4 hours 46 min 31 sec
CPU time 4 hours 46 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,104.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 479.71 MB
Peak swap size 14.02 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
12:19:11 (2732): wrapper (7.9.26016): starting
12:19:11 (2732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23_equil.pdb
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23_mdlambda.pdb
QB_A32_A23_min.pdb
QB_A32_A23_npt.pdb
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
QB_A32_A23_therm.pdb
run.bat
run.sh
12:19:13 (2732): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:19:13 (2732): 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\74\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\74\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
16:53:42 (2732): C:/Windows/system32/cmd.exe exited; CPU time 17191.234375
16:53:42 (2732): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 201183817 bytes.
Dumping objects ->
{3835297} normal block at 0x000001D646191DE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000001D646191210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001D646191BB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x000001D6461912F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001D6461917C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x000001D64623CD20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001D6443583B0, 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) : {3835208} normal block at 0x000001D644331D30, 8 bytes long.
 Data: <  &#226;E&#214;   > 00 00 E2 45 D6 01 00 00 
{3834567} normal block at 0x000001D6443584A0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000001D644331A60, 8 bytes long.
 Data: <&#208;v-F&#214;   > D0 76 2D 46 D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001D644332760, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D64431CF70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001D6443281F0, 16 bytes long.
 Data: < 93D&#214;           > 88 39 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D644327DE0, 16 bytes long.
 Data: <`93D&#214;           > 60 39 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D64432EBA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001D6443281A0, 16 bytes long.
 Data: <893D&#214;           > 38 39 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D644327D90, 16 bytes long.
 Data: < 93D&#214;           > 10 39 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D644327CF0, 16 bytes long.
 Data: <&#232;83D&#214;           > E8 38 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D644328100, 16 bytes long.
 Data: <&#192;83D&#214;           > C0 38 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D64432C1F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001D644327FC0, 16 bytes long.
 Data: <X&#196;1D&#214;           > 58 C4 31 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D64432E3C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001D644328060, 16 bytes long.
 Data: <0&#196;1D&#214;           > 30 C4 31 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D6443274D0, 16 bytes long.
 Data: < &#196;1D&#214;           > 08 C4 31 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D644327C50, 16 bytes long.
 Data: <&#224;&#195;1D&#214;           > E0 C3 31 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D644327930, 16 bytes long.
 Data: <&#184;&#195;1D&#214;           > B8 C3 31 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D644331F10, 16 bytes long.
 Data: <&#144;&#195;1D&#214;           > 90 C3 31 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D644331EC0, 16 bytes long.
 Data: <h&#195;1D&#214;           > 68 C3 31 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D64432ED20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001D644331BA0, 16 bytes long.
 Data: <@&#195;1D&#214;           > 40 C3 31 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D64431C340, 320 bytes long.
 Data: <&#160; 3D&#214;    &#237;2D&#214;   > A0 1B 33 44 D6 01 00 00 20 ED 32 44 D6 01 00 00 
{267} normal block at 0x000001D644332140, 16 bytes long.
 Data: <&#160;83D&#214;           > A0 38 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D644331E70, 16 bytes long.
 Data: <x83D&#214;           > 78 38 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D64432E720, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001D644331E20, 16 bytes long.
 Data: <P83D&#214;           > 50 38 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D64432EEA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001D644331B00, 16 bytes long.
 Data: < 73D&#214;           > 98 37 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D6443320F0, 16 bytes long.
 Data: <p73D&#214;           > 70 37 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D644332190, 16 bytes long.
 Data: <H73D&#214;           > 48 37 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D644331DD0, 16 bytes long.
 Data: < 73D&#214;           > 20 37 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D644331C90, 16 bytes long.
 Data: <&#248;63D&#214;           > F8 36 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D644331CE0, 16 bytes long.
 Data: <&#208;63D&#214;           > D0 36 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D6443320A0, 16 bytes long.
 Data: <`&#194;2D&#214;           > 60 C2 32 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D64432C260, 40 bytes long.
 Data: <&#160; 3D&#214;    &#205;#F&#214;   > A0 20 33 44 D6 01 00 00 20 CD 23 46 D6 01 00 00 
{253} normal block at 0x000001D644331BF0, 16 bytes long.
 Data: <&#176;63D&#214;           > B0 36 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D644331C40, 16 bytes long.
 Data: < 63D&#214;           > 88 36 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001D64432ECC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001D644331D80, 16 bytes long.
 Data: <`63D&#214;           > 60 36 33 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001D644333660, 992 bytes long.
 Data: <&#128; 3D&#214;   &#192;&#236;2D&#214;   > 80 1D 33 44 D6 01 00 00 C0 EC 32 44 D6 01 00 00 
{85} normal block at 0x000001D64432EE40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001D644327700, 16 bytes long.
 Data: <&#224;&#197;2D&#214;           > E0 C5 32 44 D6 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001D64432C5E0, 40 bytes long.
 Data: < w2D&#214;   @&#238;2D&#214;   > 00 77 32 44 D6 01 00 00 40 EE 32 44 D6 01 00 00 
{62} normal block at 0x000001D6443283D0, 16 bytes long.
 Data: <&#128;&#234;&#206; &#247;           > 80 EA CE 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D644327890, 16 bytes long.
 Data: <@&#233;&#206; &#247;           > 40 E9 CE 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D6443275C0, 16 bytes long.
 Data: <&#248;W&#203; &#247;           > F8 57 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D6443276B0, 16 bytes long.
 Data: <&#216;W&#203; &#247;           > D8 57 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D644327840, 16 bytes long.
 Data: <P &#203; &#247;           > 50 04 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D644327B60, 16 bytes long.
 Data: <0 &#203; &#247;           > 30 04 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D644328380, 16 bytes long.
 Data: <&#224; &#203; &#247;           > E0 02 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D6443279D0, 16 bytes long.
 Data: <  &#203; &#247;           > 10 04 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D644328330, 16 bytes long.
 Data: <p &#203; &#247;           > 70 04 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001D644328010, 16 bytes long.
 Data: < &#192;&#201; &#247;           > 18 C0 C9 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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