Task 38625856

Name hif2a_2_A27_A12_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND9314_0
Workunit 31575993
Created 24 Apr 2026, 3:07:46 UTC
Sent 24 Apr 2026, 3:07:47 UTC
Report deadline 29 Apr 2026, 3:07:47 UTC
Received 24 Apr 2026, 5:31:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 1 hours 38 min 7 sec
CPU time 1 hours 38 min 7 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 470.49 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>
05:54:28 (25836): wrapper (7.9.26016): starting
05:54:28 (25836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A12_0.pdb
QB_A27_A12_0.xml
QB_A27_A12.inpcrd
QB_A27_A12_input.yaml
QB_A27_A12.pdb
QB_A27_A12.prmtop
QB_A27_A12_sys.xml
run.bat
run.sh
05:54:29 (25836): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:54:29 (25836): 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
07:30:09 (25836): C:/Windows/system32/cmd.exe exited; CPU time 5887.109375
07:30:09 (25836): 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: 117437919 bytes.
Dumping objects ->
{3835638} normal block at 0x000002141F85D3C0, 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 0x000002141F85D5F0, 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 0x000002141DA35000, 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 0x000002141DA35460, 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 0x000002141DA34F20, 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 0x000002141F8A79A0, 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 0x000002141F8B8680, 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 0x000002141DA2DC90, 8 bytes long.
 Data: <  &#240;     > 00 00 F0 1D 14 02 00 00 
{3834728} normal block at 0x000002141F8B9480, 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 0x000002141DA2DC40, 8 bytes long.
 Data: < &#217;&#161;     > 90 D9 A1 1D 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002141DA21510, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002141DA22930, 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 0x000002141DA36090, 16 bytes long.
 Data: <8m&#163;             > 38 6D A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002141DA368B0, 16 bytes long.
 Data: < m&#163;             > 10 6D A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002141DA30600, 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 0x000002141DA36950, 16 bytes long.
 Data: <&#232;l&#163;             > E8 6C A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002141DA36360, 16 bytes long.
 Data: <&#192;l&#163;             > C0 6C A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002141DA35D70, 16 bytes long.
 Data: < l&#163;             > 98 6C A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002141DA36590, 16 bytes long.
 Data: <pl&#163;             > 70 6C A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002141DA35070, 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 0x000002141DA36680, 16 bytes long.
 Data: <&#248;&#244;&#161;             > F8 F4 A1 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002141DA2FBE0, 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 0x000002141DA364F0, 16 bytes long.
 Data: <&#208;&#244;&#161;             > D0 F4 A1 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002141DA36540, 16 bytes long.
 Data: <&#168;&#244;&#161;             > A8 F4 A1 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002141DA36040, 16 bytes long.
 Data: < &#244;&#161;             > 80 F4 A1 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002141DA364A0, 16 bytes long.
 Data: <X&#244;&#161;             > 58 F4 A1 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002141DA35A50, 16 bytes long.
 Data: <0&#244;&#161;             > 30 F4 A1 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002141DA36310, 16 bytes long.
 Data: < &#244;&#161;             > 08 F4 A1 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002141DA2F9A0, 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 0x000002141DA35FA0, 16 bytes long.
 Data: <&#224;&#243;&#161;             > E0 F3 A1 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002141DA1F3E0, 320 bytes long.
 Data: <&#160;_&#163;     &#160;&#249;&#162;     > A0 5F A3 1D 14 02 00 00 A0 F9 A2 1D 14 02 00 00 
{272} normal block at 0x000002141DA35F50, 16 bytes long.
 Data: <Pl&#163;             > 50 6C A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002141DA35EB0, 16 bytes long.
 Data: <(l&#163;             > 28 6C A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002141DA2FA60, 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 0x000002141DA35C30, 16 bytes long.
 Data: < l&#163;             > 00 6C A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002141DA300C0, 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 0x000002141DA35CD0, 16 bytes long.
 Data: <Hk&#163;             > 48 6B A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002141DA36220, 16 bytes long.
 Data: < k&#163;             > 20 6B A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002141DA366D0, 16 bytes long.
 Data: <&#248;j&#163;             > F8 6A A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002141DA36860, 16 bytes long.
 Data: <&#208;j&#163;             > D0 6A A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002141DA367C0, 16 bytes long.
 Data: <&#168;j&#163;             > A8 6A A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002141DA36900, 16 bytes long.
 Data: < j&#163;             > 80 6A A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002141DA36810, 16 bytes long.
 Data: < S&#163;             > 10 53 A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002141DA35310, 40 bytes long.
 Data: < h&#163;     &#160;y&#138;     > 10 68 A3 1D 14 02 00 00 A0 79 8A 1F 14 02 00 00 
{258} normal block at 0x000002141DA36180, 16 bytes long.
 Data: <`j&#163;             > 60 6A A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002141DA36770, 16 bytes long.
 Data: <8j&#163;             > 38 6A A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002141DA301E0, 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 0x000002141DA35DC0, 16 bytes long.
 Data: < j&#163;             > 10 6A A3 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002141DA36A10, 992 bytes long.
 Data: <&#192;]&#163;     &#224; &#163;     > C0 5D A3 1D 14 02 00 00 E0 01 A3 1D 14 02 00 00 
{90} normal block at 0x000002141DA2FC40, 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 0x000002141DA2DB50, 16 bytes long.
 Data: < &#241;&#161;             > 00 F1 A1 1D 14 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002141DA1F100, 40 bytes long.
 Data: <P&#219;&#162;     @&#252;&#162;     > 50 DB A2 1D 14 02 00 00 40 FC A2 1D 14 02 00 00 
{67} normal block at 0x000002141DA2D600, 16 bytes long.
 Data: < &#234;!&#229;&#246;           > 80 EA 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002141DA2D740, 16 bytes long.
 Data: <@&#233;!&#229;&#246;           > 40 E9 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002141DA2D5B0, 16 bytes long.
 Data: <&#248;W &#229;&#246;           > F8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002141DA2E190, 16 bytes long.
 Data: <&#216;W &#229;&#246;           > D8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002141DA2DA10, 16 bytes long.
 Data: <P  &#229;&#246;           > 50 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002141DA2DBA0, 16 bytes long.
 Data: <0  &#229;&#246;           > 30 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002141DA2E0F0, 16 bytes long.
 Data: <&#224;  &#229;&#246;           > E0 02 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002141DA2D6A0, 16 bytes long.
 Data: <   &#229;&#246;           > 10 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002141DA2D9C0, 16 bytes long.
 Data: <p  &#229;&#246;           > 70 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002141DA2E2D0, 16 bytes long.
 Data: < &#192; &#229;&#246;           > 18 C0 1C E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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