Task 38623589

Name HIF2A_2_A39_A13_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND9318_0
Workunit 31574176
Created 21 Apr 2026, 17:02:44 UTC
Sent 21 Apr 2026, 17:02:44 UTC
Report deadline 26 Apr 2026, 17:02:44 UTC
Received 21 Apr 2026, 20:31:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 1 hours 42 min 18 sec
CPU time 1 hours 41 min 5 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 460.89 MB
Peak swap size 9.67 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
20:49:32 (228): wrapper (7.9.26016): starting
20:49:32 (228): 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
20:49:33 (228): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:49:33 (228): 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
22:31:02 (228): C:/Windows/system32/cmd.exe exited; CPU time 6065.546875
22:31:02 (228): 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: 122580259 bytes.
Dumping objects ->
{3835638} normal block at 0x000001783BF8DFF0, 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 0x000001783BF8DEA0, 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 0x000001783A2A5270, 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 0x000001783A2A5200, 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 0x000001783A2A5190, 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 0x000001783BFD9300, 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 0x000001783BFE93E0, 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 0x000001783A29D600, 8 bytes long.
 Data: <  y:x   > 00 00 79 3A 78 01 00 00 
{3834728} normal block at 0x000001783BFE9EE0, 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 0x000001783A29D5B0, 8 bytes long.
 Data: <&#240;D <x   > F0 44 06 3C 78 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001783A290C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001783A291F10, 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 0x000001783A2A6710, 16 bytes long.
 Data: <Hk*:x           > 48 6B 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001783A2A5EF0, 16 bytes long.
 Data: < k*:x           > 20 6B 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001783A2A0EB0, 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 0x000001783A2A5AE0, 16 bytes long.
 Data: <&#248;j*:x           > F8 6A 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001783A2A5E50, 16 bytes long.
 Data: <&#208;j*:x           > D0 6A 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001783A2A5E00, 16 bytes long.
 Data: <&#168;j*:x           > A8 6A 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001783A2A65D0, 16 bytes long.
 Data: < j*:x           > 80 6A 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001783A2A4E10, 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 0x000001783A2A5D60, 16 bytes long.
 Data: <&#248;&#244;(:x           > F8 F4 28 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001783A2A11B0, 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 0x000001783A2A6580, 16 bytes long.
 Data: <&#208;&#244;(:x           > D0 F4 28 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001783A2A59F0, 16 bytes long.
 Data: <&#168;&#244;(:x           > A8 F4 28 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001783A2A60D0, 16 bytes long.
 Data: < &#244;(:x           > 80 F4 28 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001783A2A5CC0, 16 bytes long.
 Data: <X&#244;(:x           > 58 F4 28 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001783A2A66C0, 16 bytes long.
 Data: <0&#244;(:x           > 30 F4 28 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001783A2A6670, 16 bytes long.
 Data: < &#244;(:x           > 08 F4 28 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001783A2A1B10, 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 0x000001783A2A5C20, 16 bytes long.
 Data: <&#224;&#243;(:x           > E0 F3 28 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001783A28F3E0, 320 bytes long.
 Data: < \*:x     *:x   > 20 5C 2A 3A 78 01 00 00 10 1B 2A 3A 78 01 00 00 
{272} normal block at 0x000001783A2A6030, 16 bytes long.
 Data: <`j*:x           > 60 6A 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001783A2A6440, 16 bytes long.
 Data: <8j*:x           > 38 6A 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001783A2A0D30, 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 0x000001783A2A63F0, 16 bytes long.
 Data: < j*:x           > 10 6A 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001783A2A1C30, 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 0x000001783A2A5DB0, 16 bytes long.
 Data: <Xi*:x           > 58 69 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001783A2A5D10, 16 bytes long.
 Data: <0i*:x           > 30 69 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001783A2A6490, 16 bytes long.
 Data: < i*:x           > 08 69 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001783A2A58B0, 16 bytes long.
 Data: <&#224;h*:x           > E0 68 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001783A2A5C70, 16 bytes long.
 Data: <&#184;h*:x           > B8 68 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001783A2A5B80, 16 bytes long.
 Data: < h*:x           > 90 68 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001783A2A5BD0, 16 bytes long.
 Data: <&#240;N*:x           > F0 4E 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001783A2A4EF0, 40 bytes long.
 Data: <&#208;[*:x    &#147;&#253;;x   > D0 5B 2A 3A 78 01 00 00 00 93 FD 3B 78 01 00 00 
{258} normal block at 0x000001783A2A5EA0, 16 bytes long.
 Data: <ph*:x           > 70 68 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001783A2A5A90, 16 bytes long.
 Data: <Hh*:x           > 48 68 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001783A2A1450, 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 0x000001783A2A64E0, 16 bytes long.
 Data: < h*:x           > 20 68 2A 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001783A2A6820, 992 bytes long.
 Data: <&#224;d*:x   P *:x   > E0 64 2A 3A 78 01 00 00 50 14 2A 3A 78 01 00 00 
{90} normal block at 0x000001783A2A14B0, 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 0x000001783A29DB00, 16 bytes long.
 Data: < &#241;(:x           > 00 F1 28 3A 78 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001783A28F100, 40 bytes long.
 Data: < &#219;):x   &#176; *:x   > 00 DB 29 3A 78 01 00 00 B0 14 2A 3A 78 01 00 00 
{67} normal block at 0x000001783A29DBF0, 16 bytes long.
 Data: < &#234; &#158;&#247;           > 80 EA 1C 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001783A29D830, 16 bytes long.
 Data: <@&#233; &#158;&#247;           > 40 E9 1C 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001783A29DE20, 16 bytes long.
 Data: <&#248;W &#158;&#247;           > F8 57 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001783A29DEC0, 16 bytes long.
 Data: <&#216;W &#158;&#247;           > D8 57 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001783A29D8D0, 16 bytes long.
 Data: <P  &#158;&#247;           > 50 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001783A29D330, 16 bytes long.
 Data: <0  &#158;&#247;           > 30 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001783A29DC40, 16 bytes long.
 Data: <&#224;  &#158;&#247;           > E0 02 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001783A29DDD0, 16 bytes long.
 Data: <   &#158;&#247;           > 10 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001783A29D7E0, 16 bytes long.
 Data: <p  &#158;&#247;           > 70 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001783A29D100, 16 bytes long.
 Data: < &#192; &#158;&#247;           > 18 C0 17 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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