Task 38582827

Name HIF2A_A41_A03_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND5377_0
Workunit 31547070
Created 13 Dec 2025, 12:39:37 UTC
Sent 13 Dec 2025, 12:39:45 UTC
Report deadline 18 Dec 2025, 12:39:45 UTC
Received 13 Dec 2025, 16:06:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606123
Run time 3 hours 27 min 8 sec
CPU time 3 hours 31 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,298.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.06 MB
Peak swap size 9.45 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:41:02 (21240): wrapper (7.9.26016): starting
14:41:02 (21240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A03_0.pdb
QB_A41_A03_0.xml
QB_A41_A03_equil.pdb
QB_A41_A03.inpcrd
QB_A41_A03_input.yaml
QB_A41_A03_mdlambda.pdb
QB_A41_A03_min.pdb
QB_A41_A03_npt.pdb
QB_A41_A03.pdb
QB_A41_A03.prmtop
QB_A41_A03_sys.xml
QB_A41_A03_therm.pdb
run.bat
run.sh
14:41:03 (21240): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:41:03 (21240): 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\32\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\32\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
18:06:26 (21240): C:/Windows/system32/cmd.exe exited; CPU time 12708.890625
18:06:26 (21240): 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: 189278053 bytes.
Dumping objects ->
{3835331} normal block at 0x00000208DB4344E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x00000208DB4342B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x00000208DB434B00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835298} normal block at 0x00000208DB434940, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x00000208DB434A90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835256} normal block at 0x00000208DD14A490, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x00000208DD185200, 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) : {3835242} normal block at 0x00000208DB407000, 8 bytes long.
 Data: <  &#227;&#220;    > 00 00 E3 DC 08 02 00 00 
{3834589} normal block at 0x00000208DD1856B0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000208DB407190, 8 bytes long.
 Data: <&#208;&#168; &#221;    > D0 A8 1A DD 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000208DB40FFC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000208DB40AAE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000208DB4118C0, 16 bytes long.
 Data: <h&#176;@&#219;            > 68 B0 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000208DB411370, 16 bytes long.
 Data: <@&#176;@&#219;            > 40 B0 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000208DB40C190, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000208DB411280, 16 bytes long.
 Data: < &#176;@&#219;            > 18 B0 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000208DB411230, 16 bytes long.
 Data: <&#240;&#175;@&#219;            > F0 AF 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000208DB411140, 16 bytes long.
 Data: <&#200;&#175;@&#219;            > C8 AF 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000208DB4110F0, 16 bytes long.
 Data: <&#160;&#175;@&#219;            > A0 AF 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000208DB40A060, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000208DB410FB0, 16 bytes long.
 Data: <x&#170;@&#219;            > 78 AA 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000208DB40B530, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000208DB411820, 16 bytes long.
 Data: <P&#170;@&#219;            > 50 AA 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000208DB410F60, 16 bytes long.
 Data: <(&#170;@&#219;            > 28 AA 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000208DB410F10, 16 bytes long.
 Data: < &#170;@&#219;            > 00 AA 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000208DB411550, 16 bytes long.
 Data: <&#216;&#169;@&#219;            > D8 A9 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000208DB411A50, 16 bytes long.
 Data: <&#176;&#169;@&#219;            > B0 A9 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000208DB411C80, 16 bytes long.
 Data: < &#169;@&#219;            > 88 A9 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000208DB40BBF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000208DB4110A0, 16 bytes long.
 Data: <`&#169;@&#219;            > 60 A9 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000208DB40A960, 320 bytes long.
 Data: <&#160; A&#219;    &#240;&#187;@&#219;    > A0 10 41 DB 08 02 00 00 F0 BB 40 DB 08 02 00 00 
{272} normal block at 0x00000208DB4119B0, 16 bytes long.
 Data: <&#128;&#175;@&#219;            > 80 AF 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000208DB411910, 16 bytes long.
 Data: <X&#175;@&#219;            > 58 AF 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000208DB40B710, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000208DB411E10, 16 bytes long.
 Data: <0&#175;@&#219;            > 30 AF 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000208DB40BFB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000208DB4114B0, 16 bytes long.
 Data: <x&#174;@&#219;            > 78 AE 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000208DB4111E0, 16 bytes long.
 Data: <P&#174;@&#219;            > 50 AE 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000208DB411410, 16 bytes long.
 Data: <(&#174;@&#219;            > 28 AE 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000208DB411190, 16 bytes long.
 Data: < &#174;@&#219;            > 00 AE 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000208DB4115A0, 16 bytes long.
 Data: <&#216;&#173;@&#219;            > D8 AD 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000208DB4115F0, 16 bytes long.
 Data: <&#176;&#173;@&#219;            > B0 AD 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000208DB4112D0, 16 bytes long.
 Data: <&#208;&#160;@&#219;            > D0 A0 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000208DB40A0D0, 40 bytes long.
 Data: <&#208; A&#219;    &#144;&#164; &#221;    > D0 12 41 DB 08 02 00 00 90 A4 14 DD 08 02 00 00 
{258} normal block at 0x00000208DB411690, 16 bytes long.
 Data: <&#144;&#173;@&#219;            > 90 AD 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000208DB411C30, 16 bytes long.
 Data: <h&#173;@&#219;            > 68 AD 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000208DB40BD70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000208DB411050, 16 bytes long.
 Data: <@&#173;@&#219;            > 40 AD 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000208DB40AD40, 992 bytes long.
 Data: <P A&#219;    p&#189;@&#219;    > 50 10 41 DB 08 02 00 00 70 BD 40 DB 08 02 00 00 
{90} normal block at 0x00000208DB40BD10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000208DB406F60, 16 bytes long.
 Data: <&#176;&#161;@&#219;            > B0 A1 40 DB 08 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000208DB40A1B0, 40 bytes long.
 Data: <`o@&#219;     &#189;@&#219;    > 60 6F 40 DB 08 02 00 00 10 BD 40 DB 08 02 00 00 
{67} normal block at 0x00000208DB406DD0, 16 bytes long.
 Data: <&#128;&#234;&#243;$&#246;           > 80 EA F3 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000208DB407410, 16 bytes long.
 Data: <@&#233;&#243;$&#246;           > 40 E9 F3 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000208DB4076E0, 16 bytes long.
 Data: <&#248;W&#240;$&#246;           > F8 57 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000208DB406F10, 16 bytes long.
 Data: <&#216;W&#240;$&#246;           > D8 57 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000208DB407140, 16 bytes long.
 Data: <P &#240;$&#246;           > 50 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000208DB407C80, 16 bytes long.
 Data: <0 &#240;$&#246;           > 30 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000208DB407320, 16 bytes long.
 Data: <&#224; &#240;$&#246;           > E0 02 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000208DB406EC0, 16 bytes long.
 Data: <  &#240;$&#246;           > 10 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000208DB4070F0, 16 bytes long.
 Data: <p &#240;$&#246;           > 70 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000208DB407AF0, 16 bytes long.
 Data: < &#192;&#238;$&#246;           > 18 C0 EE 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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