Task 38600885

Name PTP1B_A10_A09_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND0446_0
Workunit 31555537
Created 9 Apr 2026, 8:12:49 UTC
Sent 9 Apr 2026, 8:13:25 UTC
Report deadline 14 Apr 2026, 8:13:25 UTC
Received 9 Apr 2026, 12:07:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651274
Run time 3 hours 50 min 38 sec
CPU time 3 hours 43 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,506.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 599.00 MB
Peak swap size 6.73 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:17:47 (49844): wrapper (7.9.26016): starting
03:17:47 (49844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A09_0.pdb
QB_A10_A09_0.xml
QB_A10_A09.inpcrd
QB_A10_A09_input.yaml
QB_A10_A09.pdb
QB_A10_A09.prmtop
QB_A10_A09_sys.xml
run.bat
run.sh
03:17:48 (49844): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:17:48 (49844): 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\9\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\9\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
07:07:14 (49844): C:/Windows/system32/cmd.exe exited; CPU time 13401.984375
07:07:14 (49844): 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: 392227049 bytes.
Dumping objects ->
{3835191} normal block at 0x000001A5F36B4D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001A5F36B4CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x000001A5F36B4C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835158} normal block at 0x000001A5F36B4BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000001A5F36B4B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835116} normal block at 0x000001A5F52E57C0, 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) : {3835103} normal block at 0x000001A5F36ADC50, 8 bytes long.
 Data: <  h&#243;&#165;   > 00 00 68 F3 A5 01 00 00 
{3833953} normal block at 0x000001A5F36AE970, 8 bytes long.
 Data: <&#224;I7&#245;&#165;   > E0 49 37 F5 A5 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001A5F36A0350, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A5F36A1A10, 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 0x000001A5F36B5560, 16 bytes long.
 Data: <Xbk&#243;&#165;           > 58 62 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A5F36B56A0, 16 bytes long.
 Data: <0bk&#243;&#165;           > 30 62 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A5F36B1D90, 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 0x000001A5F36B53D0, 16 bytes long.
 Data: < bk&#243;&#165;           > 08 62 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A5F36B5150, 16 bytes long.
 Data: <&#224;ak&#243;&#165;           > E0 61 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A5F36B5650, 16 bytes long.
 Data: <&#184;ak&#243;&#165;           > B8 61 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A5F36B5E20, 16 bytes long.
 Data: < ak&#243;&#165;           > 90 61 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A5F36B4990, 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 0x000001A5F36B5920, 16 bytes long.
 Data: <&#168; j&#243;&#165;           > A8 12 6A F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A5F36B20F0, 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 0x000001A5F36B54C0, 16 bytes long.
 Data: <  j&#243;&#165;           > 80 12 6A F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A5F36B5380, 16 bytes long.
 Data: <X j&#243;&#165;           > 58 12 6A F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A5F36B5BA0, 16 bytes long.
 Data: <0 j&#243;&#165;           > 30 12 6A F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A5F36B52E0, 16 bytes long.
 Data: <  j&#243;&#165;           > 08 12 6A F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A5F36B5600, 16 bytes long.
 Data: <&#224; j&#243;&#165;           > E0 11 6A F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A5F36B5470, 16 bytes long.
 Data: <&#184; j&#243;&#165;           > B8 11 6A F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A5F36B16D0, 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 0x000001A5F36B5330, 16 bytes long.
 Data: <  j&#243;&#165;           > 90 11 6A F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A5F36A1190, 320 bytes long.
 Data: <0Sk&#243;&#165;   &#208; k&#243;&#165;   > 30 53 6B F3 A5 01 00 00 D0 16 6B F3 A5 01 00 00 
{272} normal block at 0x000001A5F36B5290, 16 bytes long.
 Data: <pak&#243;&#165;           > 70 61 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A5F36B50B0, 16 bytes long.
 Data: <Hak&#243;&#165;           > 48 61 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A5F36B1250, 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 0x000001A5F36B5B00, 16 bytes long.
 Data: < ak&#243;&#165;           > 20 61 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A5F36B1850, 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 0x000001A5F36B5100, 16 bytes long.
 Data: <h`k&#243;&#165;           > 68 60 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A5F36B51A0, 16 bytes long.
 Data: <@`k&#243;&#165;           > 40 60 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A5F36B5830, 16 bytes long.
 Data: < `k&#243;&#165;           > 18 60 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A5F36B5DD0, 16 bytes long.
 Data: <&#240;_k&#243;&#165;           > F0 5F 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A5F36B57E0, 16 bytes long.
 Data: <&#200;_k&#243;&#165;           > C8 5F 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A5F36B5CE0, 16 bytes long.
 Data: <&#160;_k&#243;&#165;           > A0 5F 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A5F36B5D30, 16 bytes long.
 Data: <&#176;Hk&#243;&#165;           > B0 48 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A5F36B48B0, 40 bytes long.
 Data: <0]k&#243;&#165;   &#192;W.&#245;&#165;   > 30 5D 6B F3 A5 01 00 00 C0 57 2E F5 A5 01 00 00 
{258} normal block at 0x000001A5F36B5060, 16 bytes long.
 Data: < _k&#243;&#165;           > 80 5F 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A5F36B5790, 16 bytes long.
 Data: <X_k&#243;&#165;           > 58 5F 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A5F36B17F0, 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 0x000001A5F36B5C90, 16 bytes long.
 Data: <0_k&#243;&#165;           > 30 5F 6B F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A5F36B5F30, 992 bytes long.
 Data: < \k&#243;&#165;   &#240; k&#243;&#165;   > 90 5C 6B F3 A5 01 00 00 F0 17 6B F3 A5 01 00 00 
{90} normal block at 0x000001A5F36B1610, 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 0x000001A5F36ADAC0, 16 bytes long.
 Data: <&#240;	j&#243;&#165;           > F0 09 6A F3 A5 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001A5F36A09F0, 40 bytes long.
 Data: <&#192;&#218;j&#243;&#165;     k&#243;&#165;   > C0 DA 6A F3 A5 01 00 00 10 16 6B F3 A5 01 00 00 
{67} normal block at 0x000001A5F36AE880, 16 bytes long.
 Data: < &#234;&#167;o&#247;           > 80 EA A7 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A5F36AE7E0, 16 bytes long.
 Data: <@&#233;&#167;o&#247;           > 40 E9 A7 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A5F36ADBB0, 16 bytes long.
 Data: <&#248;W&#164;o&#247;           > F8 57 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A5F36AE830, 16 bytes long.
 Data: <&#216;W&#164;o&#247;           > D8 57 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A5F36ADB10, 16 bytes long.
 Data: <P &#164;o&#247;           > 50 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A5F36AE920, 16 bytes long.
 Data: <0 &#164;o&#247;           > 30 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A5F36ADCF0, 16 bytes long.
 Data: <&#224; &#164;o&#247;           > E0 02 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A5F36ADE80, 16 bytes long.
 Data: <  &#164;o&#247;           > 10 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A5F36AE4C0, 16 bytes long.
 Data: <p &#164;o&#247;           > 70 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A5F36ADD90, 16 bytes long.
 Data: < &#192;&#162;o&#247;           > 18 C0 A2 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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