Task 38603083

Name PTP1B_A21_A19_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND3938_0
Workunit 31557397
Created 10 Apr 2026, 11:57:29 UTC
Sent 10 Apr 2026, 11:57:35 UTC
Report deadline 15 Apr 2026, 11:57:35 UTC
Received 10 Apr 2026, 19:02:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648012
Run time 3 hours 25 min 4 sec
CPU time 3 hours 25 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,737.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 631.23 MB
Peak swap size 9.78 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:39:17 (19908): wrapper (7.9.26016): starting
08:39:17 (19908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A19_0.pdb
QB_A21_A19_0.xml
QB_A21_A19.inpcrd
QB_A21_A19_input.yaml
QB_A21_A19.pdb
QB_A21_A19.prmtop
QB_A21_A19_sys.xml
run.bat
run.sh
08:39:18 (19908): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:39:18 (19908): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
12:01:54 (19908): C:/Windows/system32/cmd.exe exited; CPU time 12304.093750
12:01:54 (19908): 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: 242744679 bytes.
Dumping objects ->
{3835428} normal block at 0x00000152AF1360B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x00000152AF136430, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x00000152AF136040, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x00000152AF135F60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x00000152AF135EF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x00000152B0F183B0, 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) : {3835340} normal block at 0x00000152AF12D8D0, 8 bytes long.
 Data: <  n&#175;R   > 00 00 6E AF 52 01 00 00 
{3833957} normal block at 0x00000152AF12DBF0, 8 bytes long.
 Data: < >&#247;&#176;R   > 20 3E F7 B0 52 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000152AF120990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000152AF1221F0, 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 0x00000152AF135320, 16 bytes long.
 Data: <8] &#175;R           > 38 5D 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000152AF1355A0, 16 bytes long.
 Data: < ] &#175;R           > 10 5D 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000152AF1310F0, 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 0x00000152AF135190, 16 bytes long.
 Data: <&#232;\ &#175;R           > E8 5C 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000152AF134920, 16 bytes long.
 Data: <&#192;\ &#175;R           > C0 5C 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000152AF1350F0, 16 bytes long.
 Data: < \ &#175;R           > 98 5C 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000152AF1350A0, 16 bytes long.
 Data: <p\ &#175;R           > 70 5C 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000152AF1363C0, 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 0x00000152AF135000, 16 bytes long.
 Data: <   &#175;R           > 18 07 12 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000152AF130B50, 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 0x00000152AF134F60, 16 bytes long.
 Data: <&#240;  &#175;R           > F0 06 12 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000152AF1347E0, 16 bytes long.
 Data: <&#200;  &#175;R           > C8 06 12 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000152AF134E20, 16 bytes long.
 Data: <&#160;  &#175;R           > A0 06 12 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000152AF134DD0, 16 bytes long.
 Data: <x  &#175;R           > 78 06 12 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000152AF134D80, 16 bytes long.
 Data: <P  &#175;R           > 50 06 12 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000152AF134BA0, 16 bytes long.
 Data: <(  &#175;R           > 28 06 12 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000152AF131150, 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 0x00000152AF1353C0, 16 bytes long.
 Data: <   &#175;R           > 00 06 12 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000152AF120600, 320 bytes long.
 Data: <&#192;S &#175;R   P  &#175;R   > C0 53 13 AF 52 01 00 00 50 11 13 AF 52 01 00 00 
{274} normal block at 0x00000152AF134F10, 16 bytes long.
 Data: <P\ &#175;R           > 50 5C 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000152AF134D30, 16 bytes long.
 Data: <(\ &#175;R           > 28 5C 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000152AF131090, 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 0x00000152AF134FB0, 16 bytes long.
 Data: < \ &#175;R           > 00 5C 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000152AF130DF0, 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 0x00000152AF1348D0, 16 bytes long.
 Data: <H[ &#175;R           > 48 5B 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000152AF134880, 16 bytes long.
 Data: < [ &#175;R           > 20 5B 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000152AF134CE0, 16 bytes long.
 Data: <&#248;Z &#175;R           > F8 5A 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000152AF134B50, 16 bytes long.
 Data: <&#208;Z &#175;R           > D0 5A 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000152AF134B00, 16 bytes long.
 Data: <&#168;Z &#175;R           > A8 5A 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000152AF134C90, 16 bytes long.
 Data: < Z &#175;R           > 80 5A 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000152AF135050, 16 bytes long.
 Data: <0&#210; &#175;R           > 30 D2 11 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000152AF11D230, 40 bytes long.
 Data: <PP &#175;R   &#176;&#131;&#241;&#176;R   > 50 50 13 AF 52 01 00 00 B0 83 F1 B0 52 01 00 00 
{260} normal block at 0x00000152AF134790, 16 bytes long.
 Data: <`Z &#175;R           > 60 5A 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000152AF134AB0, 16 bytes long.
 Data: <8Z &#175;R           > 38 5A 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000152AF1312D0, 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 0x00000152AF134C40, 16 bytes long.
 Data: < Z &#175;R           > 10 5A 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000152AF135A10, 992 bytes long.
 Data: <@L &#175;R   &#208;  &#175;R   > 40 4C 13 AF 52 01 00 00 D0 12 13 AF 52 01 00 00 
{92} normal block at 0x00000152AF130D30, 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 0x00000152AF12D880, 16 bytes long.
 Data: <0  &#175;R           > 30 06 13 AF 52 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000152AF130630, 40 bytes long.
 Data: < &#216; &#175;R   0  &#175;R   > 80 D8 12 AF 52 01 00 00 30 0D 13 AF 52 01 00 00 
{69} normal block at 0x00000152AF12D470, 16 bytes long.
 Data: < &#234;&#166;&#249;&#246;           > 80 EA A6 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000152AF12D420, 16 bytes long.
 Data: <@&#233;&#166;&#249;&#246;           > 40 E9 A6 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000152AF12D100, 16 bytes long.
 Data: <&#248;W&#163;&#249;&#246;           > F8 57 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000152AF12DA10, 16 bytes long.
 Data: <&#216;W&#163;&#249;&#246;           > D8 57 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000152AF12D3D0, 16 bytes long.
 Data: <P &#163;&#249;&#246;           > 50 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000152AF12D330, 16 bytes long.
 Data: <0 &#163;&#249;&#246;           > 30 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000152AF12DB00, 16 bytes long.
 Data: <&#224; &#163;&#249;&#246;           > E0 02 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000152AF12D240, 16 bytes long.
 Data: <  &#163;&#249;&#246;           > 10 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000152AF12DE20, 16 bytes long.
 Data: <p &#163;&#249;&#246;           > 70 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000152AF12D650, 16 bytes long.
 Data: < &#192;&#161;&#249;&#246;           > 18 C0 A1 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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