Task 38620201

Name HIF2A_2_A39_A13_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND6917_0
Workunit 31571461
Created 19 Apr 2026, 6:33:09 UTC
Sent 19 Apr 2026, 6:33:31 UTC
Report deadline 24 Apr 2026, 6:33:31 UTC
Received 19 Apr 2026, 11:19:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640529
Run time 2 hours 44 min 6 sec
CPU time 2 hours 44 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,960.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 449.66 MB
Peak swap size 4.96 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:35:49 (10016): wrapper (7.9.26016): starting
01:35:49 (10016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A13_0.pdb
QB_A39_A13_0.xml
QB_A39_A13.inpcrd
QB_A39_A13_input.yaml
QB_A39_A13.pdb
QB_A39_A13.prmtop
QB_A39_A13_sys.xml
run.bat
run.sh
01:35:50 (10016): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:35:50 (10016): 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\1\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\1\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
04:18:41 (10016): C:/Windows/system32/cmd.exe exited; CPU time 9846.796875
04:18:41 (10016): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 115599833 bytes.
Dumping objects ->
{3835201} normal block at 0x000001FBA5E89B70, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835190} normal block at 0x000001FBA7BF33E0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835179} normal block at 0x000001FBA7BF2840, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835168} normal block at 0x000001FBA7BF27E0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835157} normal block at 0x000001FBA7BF35C0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835126} normal block at 0x000001FBA5E89780, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835113} normal block at 0x000001FBA5E7DFF0, 8 bytes long.
 Data: <  3&#166;&#251;   > 00 00 33 A6 FB 01 00 00 
{3833959} normal block at 0x000001FBA5E7DDC0, 8 bytes long.
 Data: <&#208; &#231;&#165;&#251;   > D0 20 E7 A5 FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FBA5E74FC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FBA5E758A0, 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 0x000001FBA5E8AB40, 16 bytes long.
 Data: <&#232;&#178;&#232;&#165;&#251;           > E8 B2 E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FBA5E8A870, 16 bytes long.
 Data: <&#192;&#178;&#232;&#165;&#251;           > C0 B2 E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FBA5E83740, 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 0x000001FBA5E8ADC0, 16 bytes long.
 Data: < &#178;&#232;&#165;&#251;           > 98 B2 E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FBA5E8A820, 16 bytes long.
 Data: <p&#178;&#232;&#165;&#251;           > 70 B2 E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FBA5E8A050, 16 bytes long.
 Data: <H&#178;&#232;&#165;&#251;           > 48 B2 E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FBA5E8A6E0, 16 bytes long.
 Data: < &#178;&#232;&#165;&#251;           > 20 B2 E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FBA5E89860, 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 0x000001FBA5E8A7D0, 16 bytes long.
 Data: <8 &#231;&#165;&#251;           > 38 17 E7 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FBA5E832C0, 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 0x000001FBA5E8A280, 16 bytes long.
 Data: <  &#231;&#165;&#251;           > 10 17 E7 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FBA5E8AAF0, 16 bytes long.
 Data: <&#232; &#231;&#165;&#251;           > E8 16 E7 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FBA5E8AD70, 16 bytes long.
 Data: <&#192; &#231;&#165;&#251;           > C0 16 E7 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FBA5E8A140, 16 bytes long.
 Data: <  &#231;&#165;&#251;           > 98 16 E7 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FBA5E8A690, 16 bytes long.
 Data: <p &#231;&#165;&#251;           > 70 16 E7 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FBA5E8AE10, 16 bytes long.
 Data: <H &#231;&#165;&#251;           > 48 16 E7 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FBA5E82D80, 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 0x000001FBA5E8ACD0, 16 bytes long.
 Data: <  &#231;&#165;&#251;           > 20 16 E7 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FBA5E71620, 320 bytes long.
 Data: <&#208;&#172;&#232;&#165;&#251;    -&#232;&#165;&#251;   > D0 AC E8 A5 FB 01 00 00 80 2D E8 A5 FB 01 00 00 
{275} normal block at 0x000001FBA5E8AA00, 16 bytes long.
 Data: < &#178;&#232;&#165;&#251;           > 00 B2 E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FBA5E8A550, 16 bytes long.
 Data: <&#216;&#177;&#232;&#165;&#251;           > D8 B1 E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FBA5E83680, 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 0x000001FBA5E8A370, 16 bytes long.
 Data: <&#176;&#177;&#232;&#165;&#251;           > B0 B1 E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FBA5E82C00, 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 0x000001FBA5E8A640, 16 bytes long.
 Data: <&#248;&#176;&#232;&#165;&#251;           > F8 B0 E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FBA5E8A960, 16 bytes long.
 Data: <&#208;&#176;&#232;&#165;&#251;           > D0 B0 E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FBA5E8AA50, 16 bytes long.
 Data: <&#168;&#176;&#232;&#165;&#251;           > A8 B0 E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FBA5E8A320, 16 bytes long.
 Data: < &#176;&#232;&#165;&#251;           > 80 B0 E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FBA5E8A500, 16 bytes long.
 Data: <X&#176;&#232;&#165;&#251;           > 58 B0 E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FBA5E8ABE0, 16 bytes long.
 Data: <0&#176;&#232;&#165;&#251;           > 30 B0 E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FBA5E8A4B0, 16 bytes long.
 Data: <&#240;&#151;&#232;&#165;&#251;           > F0 97 E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FBA5E897F0, 40 bytes long.
 Data: <&#176;&#164;&#232;&#165;&#251;    &#151;&#232;&#165;&#251;   > B0 A4 E8 A5 FB 01 00 00 80 97 E8 A5 FB 01 00 00 
{261} normal block at 0x000001FBA5E8A780, 16 bytes long.
 Data: < &#176;&#232;&#165;&#251;           > 10 B0 E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FBA5E8A410, 16 bytes long.
 Data: <&#232;&#175;&#232;&#165;&#251;           > E8 AF E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FBA5E830E0, 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 0x000001FBA5E8A730, 16 bytes long.
 Data: <&#192;&#175;&#232;&#165;&#251;           > C0 AF E8 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FBA5E8AFC0, 992 bytes long.
 Data: <0&#167;&#232;&#165;&#251;   &#224;0&#232;&#165;&#251;   > 30 A7 E8 A5 FB 01 00 00 E0 30 E8 A5 FB 01 00 00 
{93} normal block at 0x000001FBA5E83320, 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 0x000001FBA5E7D140, 16 bytes long.
 Data: < &&#231;&#165;&#251;           > 10 26 E7 A5 FB 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001FBA5E72610, 40 bytes long.
 Data: <@&#209;&#231;&#165;&#251;    3&#232;&#165;&#251;   > 40 D1 E7 A5 FB 01 00 00 20 33 E8 A5 FB 01 00 00 
{70} normal block at 0x000001FBA5E7D3C0, 16 bytes long.
 Data: < &#234;&#213;&#169;&#247;           > 80 EA D5 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FBA5E7D280, 16 bytes long.
 Data: <@&#233;&#213;&#169;&#247;           > 40 E9 D5 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FBA5E7D870, 16 bytes long.
 Data: <&#248;W&#210;&#169;&#247;           > F8 57 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FBA5E7D6E0, 16 bytes long.
 Data: <&#216;W&#210;&#169;&#247;           > D8 57 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FBA5E7DA00, 16 bytes long.
 Data: <P &#210;&#169;&#247;           > 50 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FBA5E7D370, 16 bytes long.
 Data: <0 &#210;&#169;&#247;           > 30 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FBA5E7DC80, 16 bytes long.
 Data: <&#224; &#210;&#169;&#247;           > E0 02 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FBA5E7D690, 16 bytes long.
 Data: <  &#210;&#169;&#247;           > 10 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FBA5E7D9B0, 16 bytes long.
 Data: <p &#210;&#169;&#247;           > 70 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FBA5E7DE60, 16 bytes long.
 Data: < &#192;&#208;&#169;&#247;           > 18 C0 D0 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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