Task 38629550

Name PTP1B_A01_A23_r0_1-QUICO_ATM_OpenFF23_NAGL_PTP1B-4-6-RND7793_0
Workunit 31579004
Created 25 Apr 2026, 5:21:06 UTC
Sent 25 Apr 2026, 5:21:10 UTC
Report deadline 30 Apr 2026, 5:21:10 UTC
Received 25 Apr 2026, 16:07:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644444
Run time 5 hours 7 min 39 sec
CPU time 5 hours 0 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,854.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 589.33 MB
Peak swap size 5.18 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:59:57 (14796): wrapper (7.9.26016): starting
12:59:57 (14796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A23_0.pdb
QB_A01_A23_0.xml
QB_A01_A23.inpcrd
QB_A01_A23_input.yaml
QB_A01_A23.pdb
QB_A01_A23.prmtop
QB_A01_A23_sys.xml
run.bat
run.sh
12:59:59 (14796): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:59:59 (14796): 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
18:06:48 (14796): C:/Windows/system32/cmd.exe exited; CPU time 18032.843750
18:06:48 (14796): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 382240189 bytes.
Dumping objects ->
{3835297} normal block at 0x0000020E72390840, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x0000020E723916B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000020E72391330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x0000020E72390AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x0000020E72390B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x0000020E72448AC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000020E70838430, 140 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) : {3835208} normal block at 0x0000020E707E0AD0, 8 bytes long.
 Data: <  zp    > 00 00 7A 70 0E 02 00 00 
{3834581} normal block at 0x0000020E70838360, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833966} normal block at 0x0000020E707E1250, 8 bytes long.
 Data: <P.Nr    > 50 2E 4E 72 0E 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020E707CDD60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020E707C97A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000020E707E0850, 16 bytes long.
 Data: <X ~p            > 58 19 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020E707E1520, 16 bytes long.
 Data: <0 ~p            > 30 19 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020E707DA320, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000020E707E1020, 16 bytes long.
 Data: <  ~p            > 08 19 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020E707E1110, 16 bytes long.
 Data: <&#224; ~p            > E0 18 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020E707E0710, 16 bytes long.
 Data: <&#184; ~p            > B8 18 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020E707E0FD0, 16 bytes long.
 Data: <  ~p            > 90 18 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020E707DC570, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000020E707E0F80, 16 bytes long.
 Data: <X&#192;}p            > 58 C0 7D 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020E707DA1A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000020E707E14D0, 16 bytes long.
 Data: <0&#192;}p            > 30 C0 7D 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020E707E1160, 16 bytes long.
 Data: < &#192;}p            > 08 C0 7D 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020E707E07B0, 16 bytes long.
 Data: <&#224;&#191;}p            > E0 BF 7D 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020E707E0E90, 16 bytes long.
 Data: <&#184;&#191;}p            > B8 BF 7D 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020E707E0F30, 16 bytes long.
 Data: < &#191;}p            > 90 BF 7D 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020E707E0A80, 16 bytes long.
 Data: <h&#191;}p            > 68 BF 7D 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020E707DA620, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000020E707E09E0, 16 bytes long.
 Data: <@&#191;}p            > 40 BF 7D 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020E707DBF40, 320 bytes long.
 Data: <&#224;	~p     &#166;}p    > E0 09 7E 70 0E 02 00 00 20 A6 7D 70 0E 02 00 00 
{276} normal block at 0x0000020E707E15C0, 16 bytes long.
 Data: <p ~p            > 70 18 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020E707E0E40, 16 bytes long.
 Data: <H ~p            > 48 18 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020E707D9720, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000020E707E1340, 16 bytes long.
 Data: <  ~p            > 20 18 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020E707DA080, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000020E707E1430, 16 bytes long.
 Data: <h ~p            > 68 17 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020E707E06C0, 16 bytes long.
 Data: <@ ~p            > 40 17 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020E707E0BC0, 16 bytes long.
 Data: <  ~p            > 18 17 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020E707E1200, 16 bytes long.
 Data: <&#240; ~p            > F0 16 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020E707E0DF0, 16 bytes long.
 Data: <&#200; ~p            > C8 16 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020E707E0DA0, 16 bytes long.
 Data: <&#160; ~p            > A0 16 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020E707E12F0, 16 bytes long.
 Data: <`&#194;}p            > 60 C2 7D 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020E707DC260, 40 bytes long.
 Data: <&#240; ~p    &#192;&#138;Dr    > F0 12 7E 70 0E 02 00 00 C0 8A 44 72 0E 02 00 00 
{262} normal block at 0x0000020E707E11B0, 16 bytes long.
 Data: <  ~p            > 80 16 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020E707E0B70, 16 bytes long.
 Data: <X ~p            > 58 16 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020E707D9840, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000020E707E0A30, 16 bytes long.
 Data: <0 ~p            > 30 16 7E 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020E707E1630, 992 bytes long.
 Data: <0 ~p    @ }p    > 30 0A 7E 70 0E 02 00 00 40 98 7D 70 0E 02 00 00 
{94} normal block at 0x0000020E707D9E40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000020E707CBF80, 16 bytes long.
 Data: < &#197;}p            > 00 C5 7D 70 0E 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000020E707DC500, 40 bytes long.
 Data: < &#191;|p    @&#158;}p    > 80 BF 7C 70 0E 02 00 00 40 9E 7D 70 0E 02 00 00 
{71} normal block at 0x0000020E707CBA80, 16 bytes long.
 Data: < &#234;&#208;&#173;&#246;           > 80 EA D0 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020E707CBEE0, 16 bytes long.
 Data: <@&#233;&#208;&#173;&#246;           > 40 E9 D0 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020E707CBA30, 16 bytes long.
 Data: <&#248;W&#205;&#173;&#246;           > F8 57 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020E707CB8F0, 16 bytes long.
 Data: <&#216;W&#205;&#173;&#246;           > D8 57 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020E707CBE40, 16 bytes long.
 Data: <P &#205;&#173;&#246;           > 50 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020E707CB9E0, 16 bytes long.
 Data: <0 &#205;&#173;&#246;           > 30 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020E707CB7B0, 16 bytes long.
 Data: <&#224; &#205;&#173;&#246;           > E0 02 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020E707CB8A0, 16 bytes long.
 Data: <  &#205;&#173;&#246;           > 10 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020E707CBDF0, 16 bytes long.
 Data: <p &#205;&#173;&#246;           > 70 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020E707CBDA0, 16 bytes long.
 Data: < &#192;&#203;&#173;&#246;           > 18 C0 CB AD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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