Task 38583510

Name HIF2A_A32_A06_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND0510_0
Workunit 31547626
Created 14 Dec 2025, 7:32:19 UTC
Sent 14 Dec 2025, 7:32:22 UTC
Report deadline 19 Dec 2025, 7:32:22 UTC
Received 14 Dec 2025, 9:26:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 1 hours 54 min 1 sec
CPU time 1 hours 54 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 482.06 MB
Peak swap size 9.67 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
08:33:15 (32172): wrapper (7.9.26016): starting
08:33:15 (32172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A06_0.pdb
QB_A32_A06_0.xml
QB_A32_A06_equil.pdb
QB_A32_A06.inpcrd
QB_A32_A06_input.yaml
QB_A32_A06_mdlambda.pdb
QB_A32_A06_min.pdb
QB_A32_A06_npt.pdb
QB_A32_A06.pdb
QB_A32_A06.prmtop
QB_A32_A06_sys.xml
QB_A32_A06_therm.pdb
run.bat
run.sh
08:33:16 (32172): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:33:16 (32172): 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\2\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\2\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
10:25:07 (32172): C:/Windows/system32/cmd.exe exited; CPU time 6841.421875
10:25:07 (32172): 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: 144478625 bytes.
Dumping objects ->
{3835638} normal block at 0x0000024C9DA4DE30, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x0000024C9DA4E060, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x0000024C9BCF6980, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x0000024C9BCF6910, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x0000024C9BCF68A0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x0000024C9DA98560, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x0000024C9DAA96C0, 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) : {3835549} normal block at 0x0000024C9BCEEBC0, 8 bytes long.
 Data: <  1&#156;L   > 00 00 31 9C 4C 02 00 00 
{3834728} normal block at 0x0000024C9DAAA1C0, 195 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 0x0000024C9BCEED00, 8 bytes long.
 Data: <&#192; &#162; L   > C0 0D A2 9D 4C 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000024C9BCE2940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024C9BCE36E0, 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 0x0000024C9BCF7BC0, 16 bytes long.
 Data: <&#168; &#207;&#155;L           > A8 7F CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024C9BCF7120, 16 bytes long.
 Data: <  &#207;&#155;L           > 80 7F CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024C9BCF18B0, 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 0x0000024C9BCF6CC0, 16 bytes long.
 Data: <X &#207;&#155;L           > 58 7F CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024C9BCF7A30, 16 bytes long.
 Data: <0 &#207;&#155;L           > 30 7F CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024C9BCF6FE0, 16 bytes long.
 Data: <  &#207;&#155;L           > 08 7F CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024C9BCF70D0, 16 bytes long.
 Data: <&#224;~&#207;&#155;L           > E0 7E CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024C9BCF64B0, 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 0x0000024C9BCF6E50, 16 bytes long.
 Data: <h &#206;&#155;L           > 68 07 CE 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024C9BCF1490, 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 0x0000024C9BCF7210, 16 bytes long.
 Data: <@ &#206;&#155;L           > 40 07 CE 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024C9BCF7670, 16 bytes long.
 Data: <  &#206;&#155;L           > 18 07 CE 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024C9BCF7080, 16 bytes long.
 Data: <&#240; &#206;&#155;L           > F0 06 CE 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024C9BCF7AD0, 16 bytes long.
 Data: <&#200; &#206;&#155;L           > C8 06 CE 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024C9BCF7620, 16 bytes long.
 Data: <&#160; &#206;&#155;L           > A0 06 CE 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024C9BCF7B20, 16 bytes long.
 Data: <x &#206;&#155;L           > 78 06 CE 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024C9BCF1A30, 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 0x0000024C9BCF6EF0, 16 bytes long.
 Data: <P &#206;&#155;L           > 50 06 CE 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024C9BCE0650, 320 bytes long.
 Data: <&#240;n&#207;&#155;L   0 &#207;&#155;L   > F0 6E CF 9B 4C 02 00 00 30 1A CF 9B 4C 02 00 00 
{272} normal block at 0x0000024C9BCF7940, 16 bytes long.
 Data: <&#192;~&#207;&#155;L           > C0 7E CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024C9BCF7850, 16 bytes long.
 Data: < ~&#207;&#155;L           > 98 7E CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024C9BCF1850, 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 0x0000024C9BCF7B70, 16 bytes long.
 Data: <p~&#207;&#155;L           > 70 7E CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024C9BCF1190, 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 0x0000024C9BCF6D60, 16 bytes long.
 Data: <&#184;}&#207;&#155;L           > B8 7D CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024C9BCF75D0, 16 bytes long.
 Data: < }&#207;&#155;L           > 90 7D CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024C9BCF74E0, 16 bytes long.
 Data: <h}&#207;&#155;L           > 68 7D CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024C9BCF78F0, 16 bytes long.
 Data: <@}&#207;&#155;L           > 40 7D CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024C9BCF73A0, 16 bytes long.
 Data: < }&#207;&#155;L           > 18 7D CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024C9BCF71C0, 16 bytes long.
 Data: <&#240;|&#207;&#155;L           > F0 7C CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024C9BCF6F40, 16 bytes long.
 Data: < e&#207;&#155;L           > 20 65 CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024C9BCF6520, 40 bytes long.
 Data: <@o&#207;&#155;L   `&#133;&#169; L   > 40 6F CF 9B 4C 02 00 00 60 85 A9 9D 4C 02 00 00 
{258} normal block at 0x0000024C9BCF7030, 16 bytes long.
 Data: <&#208;|&#207;&#155;L           > D0 7C CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024C9BCF73F0, 16 bytes long.
 Data: <&#168;|&#207;&#155;L           > A8 7C CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024C9BCF1130, 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 0x0000024C9BCF7170, 16 bytes long.
 Data: < |&#207;&#155;L           > 80 7C CF 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000024C9BCF7C80, 992 bytes long.
 Data: <pq&#207;&#155;L   0 &#207;&#155;L   > 70 71 CF 9B 4C 02 00 00 30 11 CF 9B 4C 02 00 00 
{90} normal block at 0x0000024C9BCF0D70, 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 0x0000024C9BCEF4D0, 16 bytes long.
 Data: <  &#206;&#155;L           > 20 01 CE 9B 4C 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000024C9BCE0120, 40 bytes long.
 Data: <&#208;&#244;&#206;&#155;L   p &#207;&#155;L   > D0 F4 CE 9B 4C 02 00 00 70 0D CF 9B 4C 02 00 00 
{67} normal block at 0x0000024C9BCEF250, 16 bytes long.
 Data: < &#234;t&#170;&#246;           > 80 EA 74 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024C9BCEEEE0, 16 bytes long.
 Data: <@&#233;t&#170;&#246;           > 40 E9 74 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024C9BCEEF80, 16 bytes long.
 Data: <&#248;Wq&#170;&#246;           > F8 57 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024C9BCEEB70, 16 bytes long.
 Data: <&#216;Wq&#170;&#246;           > D8 57 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024C9BCEF070, 16 bytes long.
 Data: <P q&#170;&#246;           > 50 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024C9BCEF5C0, 16 bytes long.
 Data: <0 q&#170;&#246;           > 30 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024C9BCEF6B0, 16 bytes long.
 Data: <&#224; q&#170;&#246;           > E0 02 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024C9BCEF9D0, 16 bytes long.
 Data: <  q&#170;&#246;           > 10 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024C9BCEF570, 16 bytes long.
 Data: <p q&#170;&#246;           > 70 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024C9BCEF200, 16 bytes long.
 Data: < &#192;o&#170;&#246;           > 18 C0 6F AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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