Task 38598695

Name PTP1B_A12_A18_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND6855_1
Workunit 31553766
Created 8 Apr 2026, 11:18:38 UTC
Sent 8 Apr 2026, 11:19:09 UTC
Report deadline 13 Apr 2026, 11:19:09 UTC
Received 9 Apr 2026, 3:07:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640529
Run time 4 hours 59 min 34 sec
CPU time 4 hours 59 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,960.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 618.61 MB
Peak swap size 5.24 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:10:02 (13096): wrapper (7.9.26016): starting
15:10:02 (13096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A18_0.pdb
QB_A12_A18_0.xml
QB_A12_A18.inpcrd
QB_A12_A18_input.yaml
QB_A12_A18.pdb
QB_A12_A18.prmtop
QB_A12_A18_sys.xml
run.bat
run.sh
15:10:03 (13096): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:10:03 (13096): 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\slots\1\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\slots\1\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
20:06:51 (13096): C:/Windows/system32/cmd.exe exited; CPU time 17974.218750
20:06:51 (13096): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 194240915 bytes.
Dumping objects ->
{3835201} normal block at 0x00000247CFFD9AB0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835190} normal block at 0x00000247D1C534A0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835179} normal block at 0x00000247D1C52C60, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835168} normal block at 0x00000247D1C52C00, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835157} normal block at 0x00000247D1C52D20, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835126} normal block at 0x00000247CFFD97A0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835113} normal block at 0x00000247CFFCDC80, 8 bytes long.
 Data: <  &#210;&#209;G   > 00 00 D2 D1 47 02 00 00 
{3833959} normal block at 0x00000247CFFCD910, 8 bytes long.
 Data: <&#208; &#252;&#207;G   > D0 20 FC CF 47 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000247CFFC4AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000247CFFC5F80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000247CFFDA640, 16 bytes long.
 Data: < &#178;&#253;&#207;G           > 98 B2 FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000247CFFDA5F0, 16 bytes long.
 Data: <p&#178;&#253;&#207;G           > 70 B2 FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000247CFFD3AB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000247CFFDA6E0, 16 bytes long.
 Data: <H&#178;&#253;&#207;G           > 48 B2 FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000247CFFDA3C0, 16 bytes long.
 Data: < &#178;&#253;&#207;G           > 20 B2 FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000247CFFDAA50, 16 bytes long.
 Data: <&#248;&#177;&#253;&#207;G           > F8 B1 FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000247CFFDA370, 16 bytes long.
 Data: <&#208;&#177;&#253;&#207;G           > D0 B1 FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000247CFFD9B90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000247CFFDA460, 16 bytes long.
 Data: <8 &#252;&#207;G           > 38 17 FC CF 47 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000247CFFD2F70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000247CFFDA230, 16 bytes long.
 Data: <  &#252;&#207;G           > 10 17 FC CF 47 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000247CFFDA0F0, 16 bytes long.
 Data: <&#232; &#252;&#207;G           > E8 16 FC CF 47 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000247CFFDA4B0, 16 bytes long.
 Data: <&#192; &#252;&#207;G           > C0 16 FC CF 47 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000247CFFDA960, 16 bytes long.
 Data: <  &#252;&#207;G           > 98 16 FC CF 47 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000247CFFDA1E0, 16 bytes long.
 Data: <p &#252;&#207;G           > 70 16 FC CF 47 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000247CFFDA0A0, 16 bytes long.
 Data: <H &#252;&#207;G           > 48 16 FC CF 47 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000247CFFD2E50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000247CFFDA780, 16 bytes long.
 Data: <  &#252;&#207;G           > 20 16 FC CF 47 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000247CFFC1620, 320 bytes long.
 Data: < &#167;&#253;&#207;G   P.&#253;&#207;G   > 80 A7 FD CF 47 02 00 00 50 2E FD CF 47 02 00 00 
{275} normal block at 0x00000247CFFDA5A0, 16 bytes long.
 Data: <&#176;&#177;&#253;&#207;G           > B0 B1 FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000247CFFDA550, 16 bytes long.
 Data: < &#177;&#253;&#207;G           > 88 B1 FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000247CFFD3990, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000247CFFDA050, 16 bytes long.
 Data: <`&#177;&#253;&#207;G           > 60 B1 FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000247CFFD36F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000247CFFDADC0, 16 bytes long.
 Data: <&#168;&#176;&#253;&#207;G           > A8 B0 FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000247CFFDA2D0, 16 bytes long.
 Data: < &#176;&#253;&#207;G           > 80 B0 FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000247CFFDACD0, 16 bytes long.
 Data: <X&#176;&#253;&#207;G           > 58 B0 FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000247CFFDAC30, 16 bytes long.
 Data: <0&#176;&#253;&#207;G           > 30 B0 FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000247CFFDAD20, 16 bytes long.
 Data: < &#176;&#253;&#207;G           > 08 B0 FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000247CFFDA000, 16 bytes long.
 Data: <&#224;&#175;&#253;&#207;G           > E0 AF FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000247CFFDA280, 16 bytes long.
 Data: < &#155;&#253;&#207;G           > 20 9B FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000247CFFD9B20, 40 bytes long.
 Data: < &#162;&#253;&#207;G   &#160;&#151;&#253;&#207;G   > 80 A2 FD CF 47 02 00 00 A0 97 FD CF 47 02 00 00 
{261} normal block at 0x00000247CFFDA320, 16 bytes long.
 Data: <&#192;&#175;&#253;&#207;G           > C0 AF FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000247CFFDA690, 16 bytes long.
 Data: < &#175;&#253;&#207;G           > 98 AF FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000247CFFD34B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000247CFFDA730, 16 bytes long.
 Data: <p&#175;&#253;&#207;G           > 70 AF FD CF 47 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000247CFFDAF70, 992 bytes long.
 Data: <0&#167;&#253;&#207;G   &#176;4&#253;&#207;G   > 30 A7 FD CF 47 02 00 00 B0 34 FD CF 47 02 00 00 
{93} normal block at 0x00000247CFFD32D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000247CFFCD8C0, 16 bytes long.
 Data: <P.&#252;&#207;G           > 50 2E FC CF 47 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000247CFFC2E50, 40 bytes long.
 Data: <&#192;&#216;&#252;&#207;G   &#208;2&#253;&#207;G   > C0 D8 FC CF 47 02 00 00 D0 32 FD CF 47 02 00 00 
{70} normal block at 0x00000247CFFCDAA0, 16 bytes long.
 Data: < &#234;&#215;s&#247;           > 80 EA D7 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000247CFFCD5F0, 16 bytes long.
 Data: <@&#233;&#215;s&#247;           > 40 E9 D7 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000247CFFCD3C0, 16 bytes long.
 Data: <&#248;W&#212;s&#247;           > F8 57 D4 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000247CFFCD960, 16 bytes long.
 Data: <&#216;W&#212;s&#247;           > D8 57 D4 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000247CFFCD280, 16 bytes long.
 Data: <P &#212;s&#247;           > 50 04 D4 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000247CFFCD7D0, 16 bytes long.
 Data: <0 &#212;s&#247;           > 30 04 D4 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000247CFFCD320, 16 bytes long.
 Data: <&#224; &#212;s&#247;           > E0 02 D4 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000247CFFCD9B0, 16 bytes long.
 Data: <  &#212;s&#247;           > 10 04 D4 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000247CFFCD050, 16 bytes long.
 Data: <p &#212;s&#247;           > 70 04 D4 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000247CFFCD5A0, 16 bytes long.
 Data: < &#192;&#210;s&#247;           > 18 C0 D2 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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