Task 38619853

Name hif2a_2_A41_A31_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND1336_0
Workunit 31571155
Created 19 Apr 2026, 2:28:15 UTC
Sent 19 Apr 2026, 2:28:17 UTC
Report deadline 24 Apr 2026, 2:28:17 UTC
Received 19 Apr 2026, 4:32:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 2 hours 4 min 11 sec
CPU time 1 hours 43 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 91,069.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.57 MB
Peak swap size 18.81 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:29:07 (23548): wrapper (7.9.26016): starting
04:29:07 (23548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A31_0.pdb
QB_A41_A31_0.xml
QB_A41_A31.inpcrd
QB_A41_A31_input.yaml
QB_A41_A31.pdb
QB_A41_A31.prmtop
QB_A41_A31_sys.xml
run.bat
run.sh
04:29:08 (23548): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:29:08 (23548): 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 'C:\ProgramData\BOINC\slots\0\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 'C:\ProgramData\BOINC\slots\0\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
06:32:34 (23548): C:/Windows/system32/cmd.exe exited; CPU time 6181.031250
06:32:34 (23548): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 117202145 bytes.
Dumping objects ->
{3835250} normal block at 0x0000012A8896E4F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000012A8896E5D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000012A8896E480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x0000012A8896E560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000012A86AC6880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x0000012A889B90B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835162} normal block at 0x0000012A86ABF730, 8 bytes long.
 Data: <  &#163;&#134;*   > 00 00 A3 86 2A 01 00 00 
{3833959} normal block at 0x0000012A86ABF050, 8 bytes long.
 Data: <  &#148; *   > 10 0D 94 88 2A 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000012A86AB3A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000012A86AB1110, 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 0x0000012A86AC6D10, 16 bytes long.
 Data: <&#248; &#172;&#134;*           > F8 7F AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000012A86AC73F0, 16 bytes long.
 Data: <&#208; &#172;&#134;*           > D0 7F AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012A86AC2C80, 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 0x0000012A86AC73A0, 16 bytes long.
 Data: <&#168; &#172;&#134;*           > A8 7F AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012A86AC7C60, 16 bytes long.
 Data: <  &#172;&#134;*           > 80 7F AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012A86AC7C10, 16 bytes long.
 Data: <X &#172;&#134;*           > 58 7F AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012A86AC7BC0, 16 bytes long.
 Data: <0 &#172;&#134;*           > 30 7F AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012A86AC69D0, 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 0x0000012A86AC7850, 16 bytes long.
 Data: <X"&#172;&#134;*           > 58 22 AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000012A86AC2B60, 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 0x0000012A86AC7B70, 16 bytes long.
 Data: <0"&#172;&#134;*           > 30 22 AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012A86AC6FE0, 16 bytes long.
 Data: < "&#172;&#134;*           > 08 22 AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012A86AC7300, 16 bytes long.
 Data: <&#224;!&#172;&#134;*           > E0 21 AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012A86AC7B20, 16 bytes long.
 Data: <&#184;!&#172;&#134;*           > B8 21 AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012A86AC7260, 16 bytes long.
 Data: < !&#172;&#134;*           > 90 21 AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012A86AC78F0, 16 bytes long.
 Data: <h!&#172;&#134;*           > 68 21 AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012A86AC2DA0, 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 0x0000012A86AC70D0, 16 bytes long.
 Data: <@!&#172;&#134;*           > 40 21 AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012A86AC2140, 320 bytes long.
 Data: <&#208;p&#172;&#134;*   &#160;-&#172;&#134;*   > D0 70 AC 86 2A 01 00 00 A0 2D AC 86 2A 01 00 00 
{275} normal block at 0x0000012A86AC7AD0, 16 bytes long.
 Data: <  &#172;&#134;*           > 10 7F AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012A86AC7080, 16 bytes long.
 Data: <&#232;~&#172;&#134;*           > E8 7E AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012A86AC2560, 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 0x0000012A86AC7530, 16 bytes long.
 Data: <&#192;~&#172;&#134;*           > C0 7E AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000012A86AC25C0, 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 0x0000012A86AC7A80, 16 bytes long.
 Data: < ~&#172;&#134;*           > 08 7E AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012A86AC72B0, 16 bytes long.
 Data: <&#224;}&#172;&#134;*           > E0 7D AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012A86AC7A30, 16 bytes long.
 Data: <&#184;}&#172;&#134;*           > B8 7D AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012A86AC7210, 16 bytes long.
 Data: < }&#172;&#134;*           > 90 7D AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012A86AC79E0, 16 bytes long.
 Data: <h}&#172;&#134;*           > 68 7D AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012A86AC6F90, 16 bytes long.
 Data: <@}&#172;&#134;*           > 40 7D AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012A86AC7170, 16 bytes long.
 Data: <Pf&#172;&#134;*           > 50 66 AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012A86AC6650, 40 bytes long.
 Data: <pq&#172;&#134;*   &#176; &#155; *   > 70 71 AC 86 2A 01 00 00 B0 90 9B 88 2A 01 00 00 
{261} normal block at 0x0000012A86AC7990, 16 bytes long.
 Data: < }&#172;&#134;*           > 20 7D AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000012A86AC7030, 16 bytes long.
 Data: <&#248;|&#172;&#134;*           > F8 7C AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012A86AC32E0, 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 0x0000012A86AC74E0, 16 bytes long.
 Data: <&#208;|&#172;&#134;*           > D0 7C AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000012A86AC7CD0, 992 bytes long.
 Data: <&#224;t&#172;&#134;*   &#224;2&#172;&#134;*   > E0 74 AC 86 2A 01 00 00 E0 32 AC 86 2A 01 00 00 
{93} normal block at 0x0000012A86AC2F80, 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 0x0000012A86ABEEC0, 16 bytes long.
 Data: <`i&#172;&#134;*           > 60 69 AC 86 2A 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000012A86AC6960, 40 bytes long.
 Data: <&#192;&#238;&#171;&#134;*    /&#172;&#134;*   > C0 EE AB 86 2A 01 00 00 80 2F AC 86 2A 01 00 00 
{70} normal block at 0x0000012A86ABF000, 16 bytes long.
 Data: < &#234;&#205; &#247;           > 80 EA CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012A86ABF140, 16 bytes long.
 Data: <@&#233;&#205; &#247;           > 40 E9 CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012A86ABEA60, 16 bytes long.
 Data: <&#248;W&#202; &#247;           > F8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012A86ABF320, 16 bytes long.
 Data: <&#216;W&#202; &#247;           > D8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012A86ABEFB0, 16 bytes long.
 Data: <P &#202; &#247;           > 50 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012A86ABEAB0, 16 bytes long.
 Data: <0 &#202; &#247;           > 30 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012A86ABF550, 16 bytes long.
 Data: <&#224; &#202; &#247;           > E0 02 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012A86ABF780, 16 bytes long.
 Data: <  &#202; &#247;           > 10 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012A86ABEB00, 16 bytes long.
 Data: <p &#202; &#247;           > 70 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012A86ABEB50, 16 bytes long.
 Data: < &#192;&#200; &#247;           > 18 C0 C8 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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