Task 38632207

Name PTP1B_A08_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_PTP1B-4-6-RND0273_0
Workunit 31581155
Created 26 Apr 2026, 8:55:40 UTC
Sent 26 Apr 2026, 8:55:47 UTC
Report deadline 1 May 2026, 8:55:47 UTC
Received 26 Apr 2026, 18:06:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 4 hours 50 min 40 sec
CPU time 4 hours 33 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,244.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 604.96 MB
Peak swap size 8.32 GB
Peak disk usage 4.18 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
15:17:22 (15564): wrapper (7.9.26016): starting
15:17:22 (15564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
15:17:23 (15564): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:17:23 (15564): 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 'D:\Boinc_data\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 'D:\Boinc_data\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
20:06:02 (15564): C:/Windows/system32/cmd.exe exited; CPU time 16436.390625
20:06:02 (15564): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 364751115 bytes.
Dumping objects ->
{3835307} normal block at 0x000001EFEA008020, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835296} normal block at 0x000001EFEBD87A80, 32 bytes long.
 Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835285} normal block at 0x000001EFEBD87480, 32 bytes long.
 Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74 
{3835274} normal block at 0x000001EFEBD86A00, 32 bytes long.
 Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835263} normal block at 0x000001EFEBD86EE0, 32 bytes long.
 Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F 
{3835232} normal block at 0x000001EFEA0083A0, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835221} normal block at 0x000001EFEBD4FCB0, 102 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) : {3835218} normal block at 0x000001EFE9FD7660, 8 bytes long.
 Data: <  &#251;&#233;&#239;   > 00 00 FB E9 EF 01 00 00 
{3834570} normal block at 0x000001EFEBD50390, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001EFE9FD6BC0, 8 bytes long.
 Data: < &#133;&#216;&#235;&#239;   > 20 85 D8 EB EF 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EFE9FE39F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EFE9FC6290, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001EFE9FE4E40, 16 bytes long.
 Data: < \&#254;&#233;&#239;           > 98 5C FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EFE9FE4800, 16 bytes long.
 Data: <p\&#254;&#233;&#239;           > 70 5C FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EFE9FDC6E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001EFE9FE5750, 16 bytes long.
 Data: <H\&#254;&#233;&#239;           > 48 5C FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EFE9FE5700, 16 bytes long.
 Data: < \&#254;&#233;&#239;           > 20 5C FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EFE9FE56B0, 16 bytes long.
 Data: <&#248;[&#254;&#233;&#239;           > F8 5B FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EFE9FE5660, 16 bytes long.
 Data: <&#208;[&#254;&#233;&#239;           > D0 5B FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EFE9FDDEB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001EFE9FE4DF0, 16 bytes long.
 Data: <(b&#252;&#233;&#239;           > 28 62 FC E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EFE9FDBC60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001EFE9FE54D0, 16 bytes long.
 Data: < b&#252;&#233;&#239;           > 00 62 FC E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EFE9FE4D50, 16 bytes long.
 Data: <&#216;a&#252;&#233;&#239;           > D8 61 FC E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EFE9FE5610, 16 bytes long.
 Data: <&#176;a&#252;&#233;&#239;           > B0 61 FC E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EFE9FE4CB0, 16 bytes long.
 Data: < a&#252;&#233;&#239;           > 88 61 FC E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EFE9FE4B20, 16 bytes long.
 Data: <`a&#252;&#233;&#239;           > 60 61 FC E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EFE9FE4C60, 16 bytes long.
 Data: <8a&#252;&#233;&#239;           > 38 61 FC E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EFE9FDBC00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001EFE9FE53E0, 16 bytes long.
 Data: < a&#252;&#233;&#239;           > 10 61 FC E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EFE9FC6110, 320 bytes long.
 Data: <&#224;S&#254;&#233;&#239;    &#188;&#253;&#233;&#239;   > E0 53 FE E9 EF 01 00 00 00 BC FD E9 EF 01 00 00 
{274} normal block at 0x000001EFE9FE4AD0, 16 bytes long.
 Data: <&#176;[&#254;&#233;&#239;           > B0 5B FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EFE9FE48A0, 16 bytes long.
 Data: < [&#254;&#233;&#239;           > 88 5B FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EFE9FDBBA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001EFE9FE4EE0, 16 bytes long.
 Data: <`[&#254;&#233;&#239;           > 60 5B FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EFE9FDC680, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001EFE9FE5570, 16 bytes long.
 Data: <&#168;Z&#254;&#233;&#239;           > A8 5A FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EFE9FE5340, 16 bytes long.
 Data: < Z&#254;&#233;&#239;           > 80 5A FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EFE9FE4C10, 16 bytes long.
 Data: <XZ&#254;&#233;&#239;           > 58 5A FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EFE9FE52F0, 16 bytes long.
 Data: <0Z&#254;&#233;&#239;           > 30 5A FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EFE9FE52A0, 16 bytes long.
 Data: < Z&#254;&#233;&#239;           > 08 5A FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EFE9FE5250, 16 bytes long.
 Data: <&#224;Y&#254;&#233;&#239;           > E0 59 FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EFE9FE5160, 16 bytes long.
 Data: <&#240;&#220;&#253;&#233;&#239;           > F0 DC FD E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EFE9FDDCF0, 40 bytes long.
 Data: <`Q&#254;&#233;&#239;   &#160;  &#234;&#239;   > 60 51 FE E9 EF 01 00 00 A0 83 00 EA EF 01 00 00 
{260} normal block at 0x000001EFE9FE5480, 16 bytes long.
 Data: <&#192;Y&#254;&#233;&#239;           > C0 59 FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EFE9FE50C0, 16 bytes long.
 Data: < Y&#254;&#233;&#239;           > 98 59 FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EFE9FDC620, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001EFE9FE5070, 16 bytes long.
 Data: <pY&#254;&#233;&#239;           > 70 59 FE E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EFE9FE5970, 992 bytes long.
 Data: <pP&#254;&#233;&#239;    &#198;&#253;&#233;&#239;   > 70 50 FE E9 EF 01 00 00 20 C6 FD E9 EF 01 00 00 
{92} normal block at 0x000001EFE9FDBAE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001EFE9FD75C0, 16 bytes long.
 Data: < &#223;&#253;&#233;&#239;           > 90 DF FD E9 EF 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EFE9FDDF90, 40 bytes long.
 Data: <&#192;u&#253;&#233;&#239;   &#224;&#186;&#253;&#233;&#239;   > C0 75 FD E9 EF 01 00 00 E0 BA FD E9 EF 01 00 00 
{69} normal block at 0x000001EFE9FD72F0, 16 bytes long.
 Data: < &#234;&#229;h&#246;           > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EFE9FD6B70, 16 bytes long.
 Data: <@&#233;&#229;h&#246;           > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EFE9FD6E90, 16 bytes long.
 Data: <&#248;W&#226;h&#246;           > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EFE9FD6DA0, 16 bytes long.
 Data: <&#216;W&#226;h&#246;           > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EFE9FD6B20, 16 bytes long.
 Data: <P &#226;h&#246;           > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EFE9FD6E40, 16 bytes long.
 Data: <0 &#226;h&#246;           > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EFE9FD7110, 16 bytes long.
 Data: <&#224; &#226;h&#246;           > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EFE9FD79D0, 16 bytes long.
 Data: <  &#226;h&#246;           > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EFE9FD6F30, 16 bytes long.
 Data: <p &#226;h&#246;           > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EFE9FD73E0, 16 bytes long.
 Data: < &#192;&#224;h&#246;           > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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