Task 38582218

Name HIF2A_A21_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND0193_0
Workunit 31546561
Created 12 Dec 2025, 23:33:48 UTC
Sent 12 Dec 2025, 23:33:50 UTC
Report deadline 17 Dec 2025, 23:33:50 UTC
Received 13 Dec 2025, 7:25:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628467
Run time 7 hours 0 min 50 sec
CPU time 7 hours 0 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.54 MB
Peak swap size 12.50 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:25:23 (7116): wrapper (7.9.26016): starting
16:25:23 (7116): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A37_0.pdb
QB_A21_A37_0.xml
QB_A21_A37_equil.pdb
QB_A21_A37.inpcrd
QB_A21_A37_input.yaml
QB_A21_A37_mdlambda.pdb
QB_A21_A37_min.pdb
QB_A21_A37_npt.pdb
QB_A21_A37.pdb
QB_A21_A37.prmtop
QB_A21_A37_sys.xml
QB_A21_A37_therm.pdb
run.bat
run.sh
16:25:24 (7116): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:25:24 (7116): 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\0\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\0\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
23:25:08 (7116): C:/Windows/system32/cmd.exe exited; CPU time 25225.359375
23:25:08 (7116): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 378572399 bytes.
Dumping objects ->
{3835333} normal block at 0x000001C554F8CEA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835322} normal block at 0x000001C553184E20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000001C553184D40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835300} normal block at 0x000001C553184CD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001C553184C60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835258} normal block at 0x000001C554FD3E20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000001C554F83CF0, 235 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) : {3835244} normal block at 0x000001C55317D250, 8 bytes long.
 Data: <  cS&#197;   > 00 00 63 53 C5 01 00 00 
{3834596} normal block at 0x000001C554F83370, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001C55317D110, 8 bytes long.
 Data: <&#160;&#213; S&#197;   > A0 D5 16 53 C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C553170C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C553172020, 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 0x000001C5531858A0, 16 bytes long.
 Data: < f S&#197;           > 88 66 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C5531853A0, 16 bytes long.
 Data: <`f S&#197;           > 60 66 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C553181350, 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 0x000001C553185F30, 16 bytes long.
 Data: <8f S&#197;           > 38 66 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C553185EE0, 16 bytes long.
 Data: < f S&#197;           > 10 66 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C553185620, 16 bytes long.
 Data: <&#232;e S&#197;           > E8 65 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C553185DA0, 16 bytes long.
 Data: <&#192;e S&#197;           > C0 65 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C553184AA0, 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 0x000001C553185DF0, 16 bytes long.
 Data: <x&#191; S&#197;           > 78 BF 16 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C553180B10, 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 0x000001C553185850, 16 bytes long.
 Data: <P&#191; S&#197;           > 50 BF 16 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C553185670, 16 bytes long.
 Data: <(&#191; S&#197;           > 28 BF 16 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C553185F80, 16 bytes long.
 Data: < &#191; S&#197;           > 00 BF 16 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C5531856C0, 16 bytes long.
 Data: <&#216;&#190; S&#197;           > D8 BE 16 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C553185530, 16 bytes long.
 Data: <&#176;&#190; S&#197;           > B0 BE 16 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C553185760, 16 bytes long.
 Data: < &#190; S&#197;           > 88 BE 16 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C5531812F0, 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 0x000001C553185580, 16 bytes long.
 Data: <`&#190; S&#197;           > 60 BE 16 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C55316BE60, 320 bytes long.
 Data: < U S&#197;   &#240;  S&#197;   > 80 55 18 53 C5 01 00 00 F0 12 18 53 C5 01 00 00 
{275} normal block at 0x000001C5531855D0, 16 bytes long.
 Data: <&#160;e S&#197;           > A0 65 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C5531854E0, 16 bytes long.
 Data: <xe S&#197;           > 78 65 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C5531809F0, 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 0x000001C553185800, 16 bytes long.
 Data: <Pe S&#197;           > 50 65 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C553180CF0, 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 0x000001C553185E90, 16 bytes long.
 Data: < d S&#197;           > 98 64 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C553185BC0, 16 bytes long.
 Data: <pd S&#197;           > 70 64 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C5531862A0, 16 bytes long.
 Data: <Hd S&#197;           > 48 64 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C5531857B0, 16 bytes long.
 Data: < d S&#197;           > 20 64 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C553185A30, 16 bytes long.
 Data: <&#248;c S&#197;           > F8 63 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C553185490, 16 bytes long.
 Data: <&#208;c S&#197;           > D0 63 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C553186250, 16 bytes long.
 Data: <pH S&#197;           > 70 48 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C553184870, 40 bytes long.
 Data: <Pb S&#197;    >&#253;T&#197;   > 50 62 18 53 C5 01 00 00 20 3E FD 54 C5 01 00 00 
{261} normal block at 0x000001C5531859E0, 16 bytes long.
 Data: <&#176;c S&#197;           > B0 63 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C5531861B0, 16 bytes long.
 Data: < c S&#197;           > 88 63 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C553180F30, 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 0x000001C553185A80, 16 bytes long.
 Data: <`c S&#197;           > 60 63 18 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C553186360, 992 bytes long.
 Data: < Z S&#197;   0  S&#197;   > 80 5A 18 53 C5 01 00 00 30 0F 18 53 C5 01 00 00 
{93} normal block at 0x000001C553181650, 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 0x000001C55317DB60, 16 bytes long.
 Data: < &#197; S&#197;           > 20 C5 16 53 C5 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001C55316C520, 40 bytes long.
 Data: <`&#219; S&#197;   P  S&#197;   > 60 DB 17 53 C5 01 00 00 50 16 18 53 C5 01 00 00 
{70} normal block at 0x000001C55317D430, 16 bytes long.
 Data: < &#234;&#159;&#209;&#247;           > 80 EA 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C55317DE30, 16 bytes long.
 Data: <@&#233;&#159;&#209;&#247;           > 40 E9 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C55317D610, 16 bytes long.
 Data: <&#248;W&#156;&#209;&#247;           > F8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C55317D5C0, 16 bytes long.
 Data: <&#216;W&#156;&#209;&#247;           > D8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C55317DDE0, 16 bytes long.
 Data: <P &#156;&#209;&#247;           > 50 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C55317DD40, 16 bytes long.
 Data: <0 &#156;&#209;&#247;           > 30 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C55317D4D0, 16 bytes long.
 Data: <&#224; &#156;&#209;&#247;           > E0 02 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C55317D700, 16 bytes long.
 Data: <  &#156;&#209;&#247;           > 10 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C55317DD90, 16 bytes long.
 Data: <p &#156;&#209;&#247;           > 70 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C55317D0C0, 16 bytes long.
 Data: < &#192;&#154;&#209;&#247;           > 18 C0 9A D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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