Task 38624670

Name PTP1B_A07_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-0-6-RND7041_0
Workunit 31575017
Created 23 Apr 2026, 8:25:00 UTC
Sent 23 Apr 2026, 8:25:06 UTC
Report deadline 28 Apr 2026, 8:25:06 UTC
Received 23 Apr 2026, 12:31:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 2 hours 4 min 57 sec
CPU time 2 hours 4 min 57 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 562.71 MB
Peak swap size 9.89 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
12:29:37 (8756): wrapper (7.9.26016): starting
12:29:37 (8756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A23_0.pdb
QB_A07_A23_0.xml
QB_A07_A23.inpcrd
QB_A07_A23_input.yaml
QB_A07_A23.pdb
QB_A07_A23.prmtop
QB_A07_A23_sys.xml
run.bat
run.sh
12:29:38 (8756): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:29:38 (8756): 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
14:30:34 (8756): C:/Windows/system32/cmd.exe exited; CPU time 7497.906250
14:30:34 (8756): 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: 146721563 bytes.
Dumping objects ->
{3835638} normal block at 0x0000023CE952D3C0, 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 0x0000023CE952D7B0, 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 0x0000023CE7855530, 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 0x0000023CE78554C0, 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 0x0000023CE7855450, 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 0x0000023CE9577BA0, 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 0x0000023CE9589180, 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 0x0000023CE784E270, 8 bytes long.
 Data: <   &#231;<   > 00 00 81 E7 3C 02 00 00 
{3834728} normal block at 0x0000023CE9589D80, 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 0x0000023CE784DC30, 8 bytes long.
 Data: < &#217;&#131;&#231;<   > 90 D9 83 E7 3C 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000023CE7841280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023CE78429B0, 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 0x0000023CE7856620, 16 bytes long.
 Data: <(m&#133;&#231;<           > 28 6D 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023CE78565D0, 16 bytes long.
 Data: < m&#133;&#231;<           > 00 6D 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023CE78501D0, 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 0x0000023CE7856210, 16 bytes long.
 Data: <&#216;l&#133;&#231;<           > D8 6C 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023CE78566C0, 16 bytes long.
 Data: <&#176;l&#133;&#231;<           > B0 6C 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023CE78561C0, 16 bytes long.
 Data: < l&#133;&#231;<           > 88 6C 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023CE7855A90, 16 bytes long.
 Data: <`l&#133;&#231;<           > 60 6C 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023CE7855060, 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 0x0000023CE7856530, 16 bytes long.
 Data: <&#232;&#244;&#131;&#231;<           > E8 F4 83 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023CE784FF30, 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 0x0000023CE7856490, 16 bytes long.
 Data: <&#192;&#244;&#131;&#231;<           > C0 F4 83 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023CE7855EF0, 16 bytes long.
 Data: < &#244;&#131;&#231;<           > 98 F4 83 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023CE78567B0, 16 bytes long.
 Data: <p&#244;&#131;&#231;<           > 70 F4 83 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023CE7856940, 16 bytes long.
 Data: <H&#244;&#131;&#231;<           > 48 F4 83 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023CE78568A0, 16 bytes long.
 Data: < &#244;&#131;&#231;<           > 20 F4 83 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023CE7856030, 16 bytes long.
 Data: <&#248;&#243;&#131;&#231;<           > F8 F3 83 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023CE784FAB0, 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 0x0000023CE7856350, 16 bytes long.
 Data: <&#208;&#243;&#131;&#231;<           > D0 F3 83 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023CE783F3D0, 320 bytes long.
 Data: <Pc&#133;&#231;<   &#176;&#250;&#132;&#231;<   > 50 63 85 E7 3C 02 00 00 B0 FA 84 E7 3C 02 00 00 
{272} normal block at 0x0000023CE7856580, 16 bytes long.
 Data: <@l&#133;&#231;<           > 40 6C 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023CE7856300, 16 bytes long.
 Data: < l&#133;&#231;<           > 18 6C 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023CE7850350, 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 0x0000023CE7855C70, 16 bytes long.
 Data: <&#240;k&#133;&#231;<           > F0 6B 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023CE784F8D0, 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 0x0000023CE7855C20, 16 bytes long.
 Data: <8k&#133;&#231;<           > 38 6B 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023CE7856990, 16 bytes long.
 Data: < k&#133;&#231;<           > 10 6B 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023CE7855FE0, 16 bytes long.
 Data: <&#232;j&#133;&#231;<           > E8 6A 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023CE7856440, 16 bytes long.
 Data: <&#192;j&#133;&#231;<           > C0 6A 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023CE7856800, 16 bytes long.
 Data: < j&#133;&#231;<           > 98 6A 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023CE7855BD0, 16 bytes long.
 Data: <pj&#133;&#231;<           > 70 6A 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023CE7855B80, 16 bytes long.
 Data: <0N&#133;&#231;<           > 30 4E 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023CE7854E30, 40 bytes long.
 Data: < [&#133;&#231;<   &#160;{W&#233;<   > 80 5B 85 E7 3C 02 00 00 A0 7B 57 E9 3C 02 00 00 
{258} normal block at 0x0000023CE78563F0, 16 bytes long.
 Data: <Pj&#133;&#231;<           > 50 6A 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023CE7856120, 16 bytes long.
 Data: <(j&#133;&#231;<           > 28 6A 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023CE784FA50, 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 0x0000023CE78563A0, 16 bytes long.
 Data: < j&#133;&#231;<           > 00 6A 85 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023CE7856A00, 992 bytes long.
 Data: <&#160;c&#133;&#231;<   P&#250;&#132;&#231;<   > A0 63 85 E7 3C 02 00 00 50 FA 84 E7 3C 02 00 00 
{90} normal block at 0x0000023CE784FFF0, 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 0x0000023CE784D5F0, 16 bytes long.
 Data: <&#208;&#240;&#131;&#231;<           > D0 F0 83 E7 3C 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000023CE783F0D0, 40 bytes long.
 Data: <&#240;&#213;&#132;&#231;<   &#240;&#255;&#132;&#231;<   > F0 D5 84 E7 3C 02 00 00 F0 FF 84 E7 3C 02 00 00 
{67} normal block at 0x0000023CE784D4B0, 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 0x0000023CE784D820, 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 0x0000023CE784D7D0, 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 0x0000023CE784E180, 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 0x0000023CE784DFA0, 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 0x0000023CE784E0E0, 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 0x0000023CE784D910, 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 0x0000023CE784D780, 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 0x0000023CE784E090, 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 0x0000023CE784DAA0, 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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