Task 38582491

Name HIF2A_A26_A20_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND0512_0
Workunit 31546799
Created 13 Dec 2025, 6:04:06 UTC
Sent 13 Dec 2025, 6:04:16 UTC
Report deadline 18 Dec 2025, 6:04:16 UTC
Received 14 Dec 2025, 6:04:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648003
Run time 4 hours 7 min 39 sec
CPU time 4 hours 7 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 17,039.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 519.99 MB
Peak swap size 12.57 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:39:04 (8624): wrapper (7.9.26016): starting
02:39:04 (8624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A20_0.pdb
QB_A26_A20_0.xml
QB_A26_A20_equil.pdb
QB_A26_A20.inpcrd
QB_A26_A20_input.yaml
QB_A26_A20_mdlambda.pdb
QB_A26_A20_min.pdb
QB_A26_A20_npt.pdb
QB_A26_A20.pdb
QB_A26_A20.prmtop
QB_A26_A20_sys.xml
QB_A26_A20_therm.pdb
run.bat
run.sh
02:39:07 (8624): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:39:07 (8624): 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 'D:\Boinc\slots\36\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 'D:\Boinc\slots\36\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
06:38:58 (8624): C:/Windows/system32/cmd.exe exited; CPU time 14859.656250
06:38:58 (8624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 241361829 bytes.
Dumping objects ->
{3835260} normal block at 0x000001AC8E5B4A80, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835249} normal block at 0x000001AC90486680, 32 bytes long.
 Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835238} normal block at 0x000001AC90486CE0, 32 bytes long.
 Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{3835227} normal block at 0x000001AC90486DA0, 32 bytes long.
 Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835216} normal block at 0x000001AC90486800, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835185} normal block at 0x000001AC8E5B49A0, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835174} normal block at 0x000001AC9044E0E0, 102 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) : {3835171} normal block at 0x000001AC8E5AD610, 8 bytes long.
 Data: <  &#184;&#142;&#172;   > 00 00 B8 8E AC 01 00 00 
{3834559} normal block at 0x000001AC9044E500, 102 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 0x000001AC8E5AD390, 8 bytes long.
 Data: < &#212;Y&#142;&#172;   > 80 D4 59 8E AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001AC8E5A05F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AC8E5A1BA0, 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 0x000001AC8E5B5C40, 16 bytes long.
 Data: <8d[&#142;&#172;           > 38 64 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AC8E5B5920, 16 bytes long.
 Data: < d[&#142;&#172;           > 10 64 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AC8E5B1200, 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 0x000001AC8E5B5DD0, 16 bytes long.
 Data: <&#232;c[&#142;&#172;           > E8 63 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AC8E5B5790, 16 bytes long.
 Data: <&#192;c[&#142;&#172;           > C0 63 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AC8E5B5EC0, 16 bytes long.
 Data: < c[&#142;&#172;           > 98 63 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AC8E5B56A0, 16 bytes long.
 Data: <pc[&#142;&#172;           > 70 63 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AC8E5B4620, 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 0x000001AC8E5B5AB0, 16 bytes long.
 Data: <&#184; Z&#142;&#172;           > B8 04 5A 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AC8E5B0780, 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 0x000001AC8E5B5CE0, 16 bytes long.
 Data: <  Z&#142;&#172;           > 90 04 5A 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AC8E5B5D80, 16 bytes long.
 Data: <h Z&#142;&#172;           > 68 04 5A 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AC8E5B5BF0, 16 bytes long.
 Data: <@ Z&#142;&#172;           > 40 04 5A 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AC8E5B5D30, 16 bytes long.
 Data: <  Z&#142;&#172;           > 18 04 5A 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AC8E5B5290, 16 bytes long.
 Data: <&#240; Z&#142;&#172;           > F0 03 5A 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AC8E5B5830, 16 bytes long.
 Data: <&#200; Z&#142;&#172;           > C8 03 5A 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AC8E5B0C60, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000001AC8E5B5650, 16 bytes long.
 Data: <&#160; Z&#142;&#172;           > A0 03 5A 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AC8E5A03A0, 320 bytes long.
 Data: <PV[&#142;&#172;   ` [&#142;&#172;   > 50 56 5B 8E AC 01 00 00 60 0C 5B 8E AC 01 00 00 
{274} normal block at 0x000001AC8E5B58D0, 16 bytes long.
 Data: <Pc[&#142;&#172;           > 50 63 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AC8E5B5740, 16 bytes long.
 Data: <(c[&#142;&#172;           > 28 63 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AC8E5B1380, 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 0x000001AC8E5B5600, 16 bytes long.
 Data: < c[&#142;&#172;           > 00 63 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AC8E5B0BA0, 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 0x000001AC8E5B56F0, 16 bytes long.
 Data: <Hb[&#142;&#172;           > 48 62 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AC8E5B5240, 16 bytes long.
 Data: < b[&#142;&#172;           > 20 62 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AC8E5B5E70, 16 bytes long.
 Data: <&#248;a[&#142;&#172;           > F8 61 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AC8E5B51A0, 16 bytes long.
 Data: <&#208;a[&#142;&#172;           > D0 61 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AC8E5B5420, 16 bytes long.
 Data: <&#168;a[&#142;&#172;           > A8 61 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AC8E5B5970, 16 bytes long.
 Data: < a[&#142;&#172;           > 80 61 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AC8E5B5A60, 16 bytes long.
 Data: < G[&#142;&#172;           > 00 47 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AC8E5B4700, 40 bytes long.
 Data: <`Z[&#142;&#172;   &#160;I[&#142;&#172;   > 60 5A 5B 8E AC 01 00 00 A0 49 5B 8E AC 01 00 00 
{260} normal block at 0x000001AC8E5B55B0, 16 bytes long.
 Data: <`a[&#142;&#172;           > 60 61 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AC8E5B52E0, 16 bytes long.
 Data: <8a[&#142;&#172;           > 38 61 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AC8E5B11A0, 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 0x000001AC8E5B5F10, 16 bytes long.
 Data: < a[&#142;&#172;           > 10 61 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AC8E5B6110, 992 bytes long.
 Data: < _[&#142;&#172;   &#160; [&#142;&#172;   > 10 5F 5B 8E AC 01 00 00 A0 11 5B 8E AC 01 00 00 
{92} normal block at 0x000001AC8E5B0FC0, 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 0x000001AC8E5AD750, 16 bytes long.
 Data: <p [&#142;&#172;           > 70 04 5B 8E AC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001AC8E5B0470, 40 bytes long.
 Data: <P&#215;Z&#142;&#172;   &#192; [&#142;&#172;   > 50 D7 5A 8E AC 01 00 00 C0 0F 5B 8E AC 01 00 00 
{69} normal block at 0x000001AC8E5AD340, 16 bytes long.
 Data: < &#234;&#248;&#148;&#246;           > 80 EA F8 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AC8E5AD2F0, 16 bytes long.
 Data: <@&#233;&#248;&#148;&#246;           > 40 E9 F8 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AC8E5AD980, 16 bytes long.
 Data: <&#248;W&#245;&#148;&#246;           > F8 57 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AC8E5ACE90, 16 bytes long.
 Data: <&#216;W&#245;&#148;&#246;           > D8 57 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AC8E5AD5C0, 16 bytes long.
 Data: <P &#245;&#148;&#246;           > 50 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AC8E5ADC50, 16 bytes long.
 Data: <0 &#245;&#148;&#246;           > 30 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AC8E5ADAC0, 16 bytes long.
 Data: <&#224; &#245;&#148;&#246;           > E0 02 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AC8E5ADC00, 16 bytes long.
 Data: <  &#245;&#148;&#246;           > 10 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AC8E5ADBB0, 16 bytes long.
 Data: <p &#245;&#148;&#246;           > 70 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AC8E5ADD40, 16 bytes long.
 Data: < &#192;&#243;&#148;&#246;           > 18 C0 F3 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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