Task 38623937

Name HIF2A_2_A35_A24_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND0835_0
Workunit 31574470
Created 22 Apr 2026, 4:44:45 UTC
Sent 22 Apr 2026, 4:44:47 UTC
Report deadline 27 Apr 2026, 4:44:47 UTC
Received 22 Apr 2026, 10:37:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 2 hours 17 min 15 sec
CPU time 2 hours 17 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 473.50 MB
Peak swap size 9.61 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
10:21:22 (23636): wrapper (7.9.26016): starting
10:21:22 (23636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A24_0.pdb
QB_A35_A24_0.xml
QB_A35_A24.inpcrd
QB_A35_A24_input.yaml
QB_A35_A24.pdb
QB_A35_A24.prmtop
QB_A35_A24_sys.xml
run.bat
run.sh
10:21:23 (23636): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:21:23 (23636): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
12:36:21 (23636): C:/Windows/system32/cmd.exe exited; CPU time 8235.687500
12:36:21 (23636): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 142738653 bytes.
Dumping objects ->
{3835650} normal block at 0x000001BC5EEDB2F0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835639} normal block at 0x000001BC5EEDA9C0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835628} normal block at 0x000001BC5D025580, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835617} normal block at 0x000001BC5D0254A0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835606} normal block at 0x000001BC5D025350, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835575} normal block at 0x000001BC5EECAB30, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835564} normal block at 0x000001BC5EEDA110, 195 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) : {3835561} normal block at 0x000001BC5D01B3A0, 8 bytes long.
 Data: <  ]]&#188;   > 00 00 5D 5D BC 01 00 00 
{3834735} normal block at 0x000001BC5EED8910, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001BC5D01B620, 8 bytes long.
 Data: <&#224;Q&#242;^&#188;   > E0 51 F2 5E BC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BC5D0111F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BC5D0120F0, 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 0x000001BC5D026120, 16 bytes long.
 Data: <&#168;o ]&#188;           > A8 6F 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BC5D025F90, 16 bytes long.
 Data: < o ]&#188;           > 80 6F 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BC5D01FDB0, 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 0x000001BC5D026940, 16 bytes long.
 Data: <Xo ]&#188;           > 58 6F 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BC5D026530, 16 bytes long.
 Data: <0o ]&#188;           > 30 6F 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BC5D0262B0, 16 bytes long.
 Data: < o ]&#188;           > 08 6F 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BC5D026030, 16 bytes long.
 Data: <&#224;n ]&#188;           > E0 6E 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BC5D0250B0, 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 0x000001BC5D025EF0, 16 bytes long.
 Data: < &#242; ]&#188;           > 98 F2 00 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BC5D01F930, 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 0x000001BC5D0268F0, 16 bytes long.
 Data: <p&#242; ]&#188;           > 70 F2 00 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BC5D025CC0, 16 bytes long.
 Data: <H&#242; ]&#188;           > 48 F2 00 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BC5D026B70, 16 bytes long.
 Data: < &#242; ]&#188;           > 20 F2 00 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BC5D026580, 16 bytes long.
 Data: <&#248;&#241; ]&#188;           > F8 F1 00 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BC5D026BC0, 16 bytes long.
 Data: <&#208;&#241; ]&#188;           > D0 F1 00 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BC5D025E00, 16 bytes long.
 Data: <&#168;&#241; ]&#188;           > A8 F1 00 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BC5D020770, 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 0x000001BC5D026210, 16 bytes long.
 Data: < &#241; ]&#188;           > 80 F1 00 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BC5D00F180, 320 bytes long.
 Data: < b ]&#188;   p  ]&#188;   > 10 62 02 5D BC 01 00 00 70 07 02 5D BC 01 00 00 
{274} normal block at 0x000001BC5D026A30, 16 bytes long.
 Data: <&#192;n ]&#188;           > C0 6E 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BC5D0268A0, 16 bytes long.
 Data: < n ]&#188;           > 98 6E 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BC5D020170, 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 0x000001BC5D025D60, 16 bytes long.
 Data: <pn ]&#188;           > 70 6E 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BC5D01FFF0, 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 0x000001BC5D026850, 16 bytes long.
 Data: <&#184;m ]&#188;           > B8 6D 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BC5D026800, 16 bytes long.
 Data: < m ]&#188;           > 90 6D 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BC5D025DB0, 16 bytes long.
 Data: <hm ]&#188;           > 68 6D 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BC5D0267B0, 16 bytes long.
 Data: <@m ]&#188;           > 40 6D 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BC5D026440, 16 bytes long.
 Data: < m ]&#188;           > 18 6D 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BC5D026710, 16 bytes long.
 Data: <&#240;l ]&#188;           > F0 6C 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BC5D026AD0, 16 bytes long.
 Data: <&#176;W ]&#188;           > B0 57 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BC5D0257B0, 40 bytes long.
 Data: <&#208;j ]&#188;   0&#171;&#236;^&#188;   > D0 6A 02 5D BC 01 00 00 30 AB EC 5E BC 01 00 00 
{260} normal block at 0x000001BC5D0266C0, 16 bytes long.
 Data: <&#208;l ]&#188;           > D0 6C 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BC5D0263F0, 16 bytes long.
 Data: <&#168;l ]&#188;           > A8 6C 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BC5D0200B0, 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 0x000001BC5D026670, 16 bytes long.
 Data: < l ]&#188;           > 80 6C 02 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BC5D026C80, 992 bytes long.
 Data: <pf ]&#188;   &#176;  ]&#188;   > 70 66 02 5D BC 01 00 00 B0 00 02 5D BC 01 00 00 
{92} normal block at 0x000001BC5D020350, 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 0x000001BC5D01AD10, 16 bytes long.
 Data: <&#240;  ]&#188;           > F0 01 01 5D BC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001BC5D0101F0, 40 bytes long.
 Data: < &#173; ]&#188;   P  ]&#188;   > 10 AD 01 5D BC 01 00 00 50 03 02 5D BC 01 00 00 
{69} normal block at 0x000001BC5D01B210, 16 bytes long.
 Data: < &#234;'&&#247;           > 80 EA 27 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BC5D01ACC0, 16 bytes long.
 Data: <@&#233;'&&#247;           > 40 E9 27 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BC5D01B490, 16 bytes long.
 Data: <&#248;W$&&#247;           > F8 57 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BC5D01B080, 16 bytes long.
 Data: <&#216;W$&&#247;           > D8 57 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BC5D01AC70, 16 bytes long.
 Data: <P $&&#247;           > 50 04 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BC5D01AF90, 16 bytes long.
 Data: <0 $&&#247;           > 30 04 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BC5D01B800, 16 bytes long.
 Data: <&#224; $&&#247;           > E0 02 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BC5D01AE00, 16 bytes long.
 Data: <  $&&#247;           > 10 04 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BC5D01B6C0, 16 bytes long.
 Data: <p $&&#247;           > 70 04 24 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BC5D01B940, 16 bytes long.
 Data: < &#192;"&&#247;           > 18 C0 22 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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