Task 38625503

Name PTP1B_A14_A17_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND0978_0
Workunit 31575706
Created 23 Apr 2026, 18:31:18 UTC
Sent 23 Apr 2026, 18:31:20 UTC
Report deadline 28 Apr 2026, 18:31:20 UTC
Received 24 Apr 2026, 2:18:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 2 hours 6 min 9 sec
CPU time 2 hours 6 min 9 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 578.08 MB
Peak swap size 9.86 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
02:14:18 (20280): wrapper (7.9.26016): starting
02:14:18 (20280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A17_0.pdb
QB_A14_A17_0.xml
QB_A14_A17.inpcrd
QB_A14_A17_input.yaml
QB_A14_A17.pdb
QB_A14_A17.prmtop
QB_A14_A17_sys.xml
run.bat
run.sh
02:14:19 (20280): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:14:19 (20280): 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
04:17:25 (20280): C:/Windows/system32/cmd.exe exited; CPU time 7569.171875
04:17:25 (20280): 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: 151079021 bytes.
Dumping objects ->
{3835638} normal block at 0x000001971136CB00, 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 0x000001971136D740, 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 0x000001970F6E52A0, 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 0x000001970F6E5230, 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 0x000001970F6E4EB0, 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 0x00000197113B5D20, 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 0x00000197113CA080, 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 0x000001970F6DE000, 8 bytes long.
 Data: <  &#196; &#151;   > 00 00 C4 0F 97 01 00 00 
{3834728} normal block at 0x00000197113C8880, 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 0x000001970F6DDFB0, 8 bytes long.
 Data: < &#217;l &#151;   > 90 D9 6C 0F 97 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001970F6D13D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001970F6D1F10, 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 0x000001970F6E68B0, 16 bytes long.
 Data: <8mn &#151;           > 38 6D 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001970F6E6810, 16 bytes long.
 Data: < mn &#151;           > 10 6D 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001970F6DFDC0, 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 0x000001970F6E6220, 16 bytes long.
 Data: <&#232;ln &#151;           > E8 6C 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001970F6E63B0, 16 bytes long.
 Data: <&#192;ln &#151;           > C0 6C 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001970F6E6180, 16 bytes long.
 Data: < ln &#151;           > 98 6C 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001970F6E6680, 16 bytes long.
 Data: <pln &#151;           > 70 6C 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001970F6E5310, 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 0x000001970F6E6130, 16 bytes long.
 Data: <&#248;&#244;l &#151;           > F8 F4 6C 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001970F6DF940, 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 0x000001970F6E61D0, 16 bytes long.
 Data: <&#208;&#244;l &#151;           > D0 F4 6C 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001970F6E5BE0, 16 bytes long.
 Data: <&#168;&#244;l &#151;           > A8 F4 6C 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001970F6E6040, 16 bytes long.
 Data: < &#244;l &#151;           > 80 F4 6C 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001970F6E5F00, 16 bytes long.
 Data: <X&#244;l &#151;           > 58 F4 6C 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001970F6E5FA0, 16 bytes long.
 Data: <0&#244;l &#151;           > 30 F4 6C 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001970F6E60E0, 16 bytes long.
 Data: < &#244;l &#151;           > 08 F4 6C 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001970F6DFD60, 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 0x000001970F6E5EB0, 16 bytes long.
 Data: <&#224;&#243;l &#151;           > E0 F3 6C 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001970F6CF3E0, 320 bytes long.
 Data: <&#176;^n &#151;   `&#253;m &#151;   > B0 5E 6E 0F 97 01 00 00 60 FD 6D 0F 97 01 00 00 
{272} normal block at 0x000001970F6E5FF0, 16 bytes long.
 Data: <Pln &#151;           > 50 6C 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001970F6E5E60, 16 bytes long.
 Data: <(ln &#151;           > 28 6C 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001970F6E0480, 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 0x000001970F6E6540, 16 bytes long.
 Data: < ln &#151;           > 00 6C 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001970F6DF9A0, 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 0x000001970F6E67C0, 16 bytes long.
 Data: <Hkn &#151;           > 48 6B 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001970F6E6900, 16 bytes long.
 Data: < kn &#151;           > 20 6B 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001970F6E6360, 16 bytes long.
 Data: <&#248;jn &#151;           > F8 6A 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001970F6E6590, 16 bytes long.
 Data: <&#208;jn &#151;           > D0 6A 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001970F6E6450, 16 bytes long.
 Data: <&#168;jn &#151;           > A8 6A 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001970F6E6090, 16 bytes long.
 Data: < jn &#151;           > 80 6A 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001970F6E5B40, 16 bytes long.
 Data: < Pn &#151;           > 00 50 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001970F6E5000, 40 bytes long.
 Data: <@[n &#151;    ]; &#151;   > 40 5B 6E 0F 97 01 00 00 20 5D 3B 11 97 01 00 00 
{258} normal block at 0x000001970F6E6860, 16 bytes long.
 Data: <`jn &#151;           > 60 6A 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001970F6E5F50, 16 bytes long.
 Data: <8jn &#151;           > 38 6A 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001970F6DF8E0, 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 0x000001970F6E5A50, 16 bytes long.
 Data: < jn &#151;           > 10 6A 6E 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001970F6E6A10, 992 bytes long.
 Data: <PZn &#151;   &#224;&#248;m &#151;   > 50 5A 6E 0F 97 01 00 00 E0 F8 6D 0F 97 01 00 00 
{90} normal block at 0x000001970F6DFF40, 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 0x000001970F6DD470, 16 bytes long.
 Data: < &#241;l &#151;           > 00 F1 6C 0F 97 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001970F6CF100, 40 bytes long.
 Data: <p&#212;m &#151;   @&#255;m &#151;   > 70 D4 6D 0F 97 01 00 00 40 FF 6D 0F 97 01 00 00 
{67} normal block at 0x000001970F6DD880, 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 0x000001970F6DD6F0, 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 0x000001970F6DD560, 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 0x000001970F6DE3C0, 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 0x000001970F6DDC40, 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 0x000001970F6DDF10, 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 0x000001970F6DDDD0, 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 0x000001970F6DDF60, 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 0x000001970F6DDE20, 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 0x000001970F6DE2D0, 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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